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/san_ji-2c715db4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/san_ji-2c715db4/inputs/seq.fa: 1 curr_seq: _AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG 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 265 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: 1330 n_atoms_counter: 1330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((.(((((....)))))..)))))...........(((((.....))))).((((.......))))........((((((((.((.((((.(((.....))).)))))).))))))))....................................................((((((..((((((.(((((......)))))..))))))......)))(((((((.((......)))))))))(((....))))))_ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 61, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 60, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 93, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 92, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 90, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 89, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 88, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 87, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 86, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 85, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 84, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 83, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 198, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 197, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 196, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 195, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 194, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 192, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 191, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 190, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 189, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 188, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 187, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 184, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 183, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 182, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 236, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 235, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 233, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 232, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 231, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 231, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 230, chain1: 0, <---> nucl2: 248, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 230, chainIndex_2: 0, nuclIndex_2: 248 nucl1: 229, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 229, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 228, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 228, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 227, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 254, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 253, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 252, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 181, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 180, chain1: 0, <---> nucl2: 263, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 263 nucl1: 179, chain1: 0, <---> nucl2: 264, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 264 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 265.000000 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/san_ji-2c715db4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/san_ji-2c715db4/inputs/seq.fa: 1 curr_seq: _AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG 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 265 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: 1330 n_atoms_counter: 1330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((.(((((....)))))..)))))...........(((((.....))))).((((.......))))........((((((((.((.((((.(((.....))).)))))).))))))))....................................................((((((..((((((.(((((......)))))..))))))......)))(((((((.((......)))))))))(((....))))))_ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 61, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 60, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 93, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 92, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 90, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 89, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 88, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 87, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 86, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 85, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 84, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 83, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 198, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 197, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 196, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 195, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 194, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 192, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 191, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 190, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 189, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 188, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 187, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 184, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 183, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 182, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 236, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 235, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 233, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 232, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 231, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 231, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 230, chain1: 0, <---> nucl2: 248, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 230, chainIndex_2: 0, nuclIndex_2: 248 nucl1: 229, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 229, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 228, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 228, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 227, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 254, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 253, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 252, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 181, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 180, chain1: 0, <---> nucl2: 263, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 263 nucl1: 179, chain1: 0, <---> nucl2: 264, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 264 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 265.000000 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/san_ji-2c715db4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/san_ji-2c715db4/inputs/seq.fa: 1 curr_seq: _AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG 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 265 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: 1330 n_atoms_counter: 1330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((.(((((....)))))..)))))...........(((((.....))))).((((.......))))........((((((((.((.((((.(((.....))).)))))).))))))))....................................................((((((..((((((.(((((......)))))..))))))......)))(((((((.((......)))))))))(((....))))))_ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 61, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 60, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 93, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 92, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 90, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 89, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 88, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 87, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 86, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 85, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 84, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 83, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 198, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 197, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 196, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 195, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 194, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 192, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 191, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 190, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 189, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 188, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 187, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 184, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 183, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 182, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 236, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 235, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 233, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 232, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 231, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 231, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 230, chain1: 0, <---> nucl2: 248, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 230, chainIndex_2: 0, nuclIndex_2: 248 nucl1: 229, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 229, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 228, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 228, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 227, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 254, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 253, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 252, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 181, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 180, chain1: 0, <---> nucl2: 263, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 263 nucl1: 179, chain1: 0, <---> nucl2: 264, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 264 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 265.000000 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/san_ji-2c715db4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/san_ji-2c715db4/inputs/seq.fa: 1 curr_seq: _AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG 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 265 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: 1330 n_atoms_counter: 1330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((.(((((....)))))..)))))...........(((((.....))))).((((.......))))........((((((((.((.((((.(((.....))).)))))).))))))))....................................................((((((..((((((.(((((......)))))..))))))......)))(((((((.((......)))))))))(((....))))))_ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 61, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 60, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 93, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 92, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 90, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 89, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 88, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 87, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 86, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 85, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 84, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 83, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 198, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 197, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 196, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 195, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 194, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 192, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 191, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 190, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 189, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 188, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 187, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 184, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 183, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 182, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 236, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 235, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 233, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 232, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 231, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 231, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 230, chain1: 0, <---> nucl2: 248, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 230, chainIndex_2: 0, nuclIndex_2: 248 nucl1: 229, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 229, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 228, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 228, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 227, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 254, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 253, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 252, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 181, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 180, chain1: 0, <---> nucl2: 263, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 263 nucl1: 179, chain1: 0, <---> nucl2: 264, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 264 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 265.000000 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/san_ji-2c715db4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/san_ji-2c715db4/inputs/seq.fa: 1 curr_seq: _AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG 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 265 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: 1330 n_atoms_counter: 1330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((.(((((....)))))..)))))...........(((((.....))))).((((.......))))........((((((((.((.((((.(((.....))).)))))).))))))))....................................................((((((..((((((.(((((......)))))..))))))......)))(((((((.((......)))))))))(((....))))))_ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 61, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 60, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 93, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 92, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 90, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 89, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 88, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 87, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 86, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 85, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 84, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 83, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 198, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 197, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 196, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 195, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 194, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 192, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 191, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 190, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 189, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 188, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 187, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 184, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 183, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 182, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 236, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 235, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 233, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 232, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 231, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 231, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 230, chain1: 0, <---> nucl2: 248, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 230, chainIndex_2: 0, nuclIndex_2: 248 nucl1: 229, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 229, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 228, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 228, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 227, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 254, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 253, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 252, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 181, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 180, chain1: 0, <---> nucl2: 263, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 263 nucl1: 179, chain1: 0, <---> nucl2: 264, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 264 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 265.000000 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/san_ji-2c715db4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/san_ji-2c715db4/inputs/seq.fa: 1 curr_seq: _AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG 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 265 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: 1330 n_atoms_counter: 1330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((.(((((....)))))..)))))...........(((((.....))))).((((.......))))........((((((((.((.((((.(((.....))).)))))).))))))))....................................................((((((..((((((.(((((......)))))..))))))......)))(((((((.((......)))))))))(((....))))))_ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 61, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 60, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 93, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 92, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 90, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 89, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 88, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 87, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 86, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 85, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 84, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 83, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 198, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 197, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 196, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 195, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 194, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 192, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 191, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 190, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 189, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 188, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 187, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 184, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 183, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 182, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 236, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 235, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 233, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 232, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 231, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 231, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 230, chain1: 0, <---> nucl2: 248, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 230, chainIndex_2: 0, nuclIndex_2: 248 nucl1: 229, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 229, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 228, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 228, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 227, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 254, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 253, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 252, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 181, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 180, chain1: 0, <---> nucl2: 263, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 263 nucl1: 179, chain1: 0, <---> nucl2: 264, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 264 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 265.000000 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/san_ji-2c715db4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/san_ji-2c715db4/inputs/seq.fa: 1 curr_seq: _AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG 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 265 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: 1330 n_atoms_counter: 1330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((.(((((....)))))..)))))...........(((((.....))))).((((.......))))........((((((((.((.((((.(((.....))).)))))).))))))))....................................................((((((..((((((.(((((......)))))..))))))......)))(((((((.((......)))))))))(((....))))))_ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 61, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 60, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 93, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 92, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 90, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 89, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 88, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 87, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 86, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 85, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 84, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 83, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 198, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 197, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 196, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 195, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 194, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 192, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 191, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 190, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 189, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 188, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 187, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 184, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 183, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 182, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 236, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 235, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 233, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 232, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 231, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 231, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 230, chain1: 0, <---> nucl2: 248, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 230, chainIndex_2: 0, nuclIndex_2: 248 nucl1: 229, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 229, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 228, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 228, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 227, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 254, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 253, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 252, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 181, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 180, chain1: 0, <---> nucl2: 263, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 263 nucl1: 179, chain1: 0, <---> nucl2: 264, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 264 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 265.000000 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/san_ji-2c715db4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/san_ji-2c715db4/inputs/seq.fa: 1 curr_seq: _AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG 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 265 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: 1330 n_atoms_counter: 1330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((.(((((....)))))..)))))...........(((((.....))))).((((.......))))........((((((((.((.((((.(((.....))).)))))).))))))))....................................................((((((..((((((.(((((......)))))..))))))......)))(((((((.((......)))))))))(((....))))))_ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 61, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 60, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 93, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 92, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 90, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 89, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 88, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 87, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 86, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 85, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 84, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 83, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 198, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 197, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 196, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 195, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 194, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 192, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 191, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 190, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 189, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 188, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 187, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 184, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 183, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 182, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 236, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 235, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 233, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 232, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 231, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 231, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 230, chain1: 0, <---> nucl2: 248, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 230, chainIndex_2: 0, nuclIndex_2: 248 nucl1: 229, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 229, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 228, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 228, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 227, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 254, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 253, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 252, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 181, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 180, chain1: 0, <---> nucl2: 263, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 263 nucl1: 179, chain1: 0, <---> nucl2: 264, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 264 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 265.000000 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/san_ji-2c715db4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/san_ji-2c715db4/inputs/seq.fa: 1 curr_seq: _AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG 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 265 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: 1330 n_atoms_counter: 1330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((.(((((....)))))..)))))...........(((((.....))))).((((.......))))........((((((((.((.((((.(((.....))).)))))).))))))))....................................................((((((..((((((.(((((......)))))..))))))......)))(((((((.((......)))))))))(((....))))))_ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 61, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 60, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 93, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 92, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 90, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 89, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 88, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 87, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 86, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 85, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 84, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 83, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 198, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 197, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 196, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 195, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 194, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 192, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 191, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 190, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 189, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 188, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 187, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 184, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 183, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 182, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 236, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 235, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 233, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 232, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 231, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 231, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 230, chain1: 0, <---> nucl2: 248, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 230, chainIndex_2: 0, nuclIndex_2: 248 nucl1: 229, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 229, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 228, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 228, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 227, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 254, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 253, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 252, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 181, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 180, chain1: 0, <---> nucl2: 263, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 263 nucl1: 179, chain1: 0, <---> nucl2: 264, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 264 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 265.000000 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/san_ji-2c715db4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/san_ji-2c715db4/inputs/seq.fa: 1 curr_seq: _AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUAAAGGUUUAUACCUUCCCAGGUAACAAACCAACCAACUUUCGAUCUCUUGUAGAUCUGUUCUCUAAACGAACUUUAAAAUCUGUGUGGCUGUCACUCGGCUGCAUGCUUAGUGCACUCACGCAGUAUAAUUAAUAACUAAUUACUGUCGUUGACAGGACACGAGUAACUCGUCUAUCUUCUGCAGGCUGCUUACGGUUUCGUCCGUGUUGCAGCCGAUCAUCAGCACAUCUAGGUUUCGUCCGGGUGUGACCGAAAGGUAAG 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 265 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: 1330 n_atoms_counter: 1330 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((.(((((....)))))..)))))...........(((((.....))))).((((.......))))........((((((((.((.((((.(((.....))).)))))).))))))))....................................................((((((..((((((.(((((......)))))..))))))......)))(((((((.((......)))))))))(((....))))))_ nucl1: 16, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 15, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 14, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 13, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 12, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 9, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 8, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 7, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 6, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 48, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 47, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 46, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 45, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 44, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 63, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 62, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 61, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 60, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 102, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 101, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 100, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 98, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 97, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 96, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 95, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 93, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 92, chain1: 0, <---> nucl2: 117, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 117 nucl1: 90, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 89, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 88, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 87, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 86, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 85, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 84, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 83, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 198, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 197, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 196, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 195, chain1: 0, <---> nucl2: 208, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 208 nucl1: 194, chain1: 0, <---> nucl2: 209, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 194, chainIndex_2: 0, nuclIndex_2: 209 nucl1: 192, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 191, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 190, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 189, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 188, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 188, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 187, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 187, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 184, chain1: 0, <---> nucl2: 224, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 224 nucl1: 183, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 182, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 236, chain1: 0, <---> nucl2: 243, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 236, chainIndex_2: 0, nuclIndex_2: 243 nucl1: 235, chain1: 0, <---> nucl2: 244, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 235, chainIndex_2: 0, nuclIndex_2: 244 nucl1: 233, chain1: 0, <---> nucl2: 245, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 233, chainIndex_2: 0, nuclIndex_2: 245 nucl1: 232, chain1: 0, <---> nucl2: 246, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 232, chainIndex_2: 0, nuclIndex_2: 246 nucl1: 231, chain1: 0, <---> nucl2: 247, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 231, chainIndex_2: 0, nuclIndex_2: 247 nucl1: 230, chain1: 0, <---> nucl2: 248, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 230, chainIndex_2: 0, nuclIndex_2: 248 nucl1: 229, chain1: 0, <---> nucl2: 249, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 229, chainIndex_2: 0, nuclIndex_2: 249 nucl1: 228, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 228, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 227, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 254, chain1: 0, <---> nucl2: 259, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 254, chainIndex_2: 0, nuclIndex_2: 259 nucl1: 253, chain1: 0, <---> nucl2: 260, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 253, chainIndex_2: 0, nuclIndex_2: 260 nucl1: 252, chain1: 0, <---> nucl2: 261, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 252, chainIndex_2: 0, nuclIndex_2: 261 nucl1: 181, chain1: 0, <---> nucl2: 262, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 262 nucl1: 180, chain1: 0, <---> nucl2: 263, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 263 nucl1: 179, chain1: 0, <---> nucl2: 264, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 179, chainIndex_2: 0, nuclIndex_2: 264 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 265.000000 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: 4273.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4273.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.263886 (E_RNA) where: Base-Base interactions energy: -29.965 where: short stacking energy: -29.965 Base-Backbone interact. energy: -0.000 local terms energy: -1031.298770 where: bonds (distance) C4'-P energy: -257.468 bonds (distance) P-C4' energy: -237.977 flat angles C4'-P-C4' energy: -194.570 flat angles P-C4'-P energy: -222.567 tors. eta vs tors. theta energy: -118.717 Dist. restrs. and SS energy: 5335.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 4273.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4273.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.263886 (E_RNA) where: Base-Base interactions energy: -29.965 where: short stacking energy: -29.965 Base-Backbone interact. energy: -0.000 local terms energy: -1031.298770 where: bonds (distance) C4'-P energy: -257.468 bonds (distance) P-C4' energy: -237.977 flat angles C4'-P-C4' energy: -194.570 flat angles P-C4'-P energy: -222.567 tors. eta vs tors. theta energy: -118.717 Dist. restrs. and SS energy: 5335.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 4273.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4273.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.263886 (E_RNA) where: Base-Base interactions energy: -29.965 where: short stacking energy: -29.965 Base-Backbone interact. energy: -0.000 local terms energy: -1031.298770 where: bonds (distance) C4'-P energy: -257.468 bonds (distance) P-C4' energy: -237.977 flat angles C4'-P-C4' energy: -194.570 flat angles P-C4'-P energy: -222.567 tors. eta vs tors. theta energy: -118.717 Dist. restrs. and SS energy: 5335.001 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 4273.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4273.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.263886 (E_RNA) where: Base-Base interactions energy: -29.965 where: short stacking energy: -29.965 Base-Backbone interact. energy: -0.000 local terms energy: -1031.298770 where: bonds (distance) C4'-P energy: -257.468 bonds (distance) P-C4' energy: -237.977 flat angles C4'-P-C4' energy: -194.570 flat angles P-C4'-P energy: -222.567 tors. eta vs tors. theta energy: -118.717 Dist. restrs. and SS energy: 5335.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 4273.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4273.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.263886 (E_RNA) where: Base-Base interactions energy: -29.965 where: short stacking energy: -29.965 Base-Backbone interact. energy: -0.000 local terms energy: -1031.298770 where: bonds (distance) C4'-P energy: -257.468 bonds (distance) P-C4' energy: -237.977 flat angles C4'-P-C4' energy: -194.570 flat angles P-C4'-P energy: -222.567 tors. eta vs tors. theta energy: -118.717 Dist. restrs. and SS energy: 5335.001 (S_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: 4273.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4273.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.263886 (E_RNA) where: Base-Base interactions energy: -29.965 where: short stacking energy: -29.965 Base-Backbone interact. energy: -0.000 local terms energy: -1031.298770 where: bonds (distance) C4'-P energy: -257.468 bonds (distance) P-C4' energy: -237.977 flat angles C4'-P-C4' energy: -194.570 flat angles P-C4'-P energy: -222.567 tors. eta vs tors. theta energy: -118.717 Dist. restrs. and SS energy: 5335.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 4273.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4273.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.263886 (E_RNA) where: Base-Base interactions energy: -29.965 where: short stacking energy: -29.965 Base-Backbone interact. energy: -0.000 local terms energy: -1031.298770 where: bonds (distance) C4'-P energy: -257.468 bonds (distance) P-C4' energy: -237.977 flat angles C4'-P-C4' energy: -194.570 flat angles P-C4'-P energy: -222.567 tors. eta vs tors. theta energy: -118.717 Dist. restrs. and SS energy: 5335.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 4273.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4273.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.263886 (E_RNA) where: Base-Base interactions energy: -29.965 where: short stacking energy: -29.965 Base-Backbone interact. energy: -0.000 local terms energy: -1031.298770 where: bonds (distance) C4'-P energy: -257.468 bonds (distance) P-C4' energy: -237.977 flat angles C4'-P-C4' energy: -194.570 flat angles P-C4'-P energy: -222.567 tors. eta vs tors. theta energy: -118.717 Dist. restrs. and SS energy: 5335.001 (S_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: 4273.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4273.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.263886 (E_RNA) where: Base-Base interactions energy: -29.965 where: short stacking energy: -29.965 Base-Backbone interact. energy: -0.000 local terms energy: -1031.298770 where: bonds (distance) C4'-P energy: -257.468 bonds (distance) P-C4' energy: -237.977 flat angles C4'-P-C4' energy: -194.570 flat angles P-C4'-P energy: -222.567 tors. eta vs tors. theta energy: -118.717 Dist. restrs. and SS energy: 5335.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 4273.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4273.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.263886 (E_RNA) where: Base-Base interactions energy: -29.965 where: short stacking energy: -29.965 Base-Backbone interact. energy: -0.000 local terms energy: -1031.298770 where: bonds (distance) C4'-P energy: -257.468 bonds (distance) P-C4' energy: -237.977 flat angles C4'-P-C4' energy: -194.570 flat angles P-C4'-P energy: -222.567 tors. eta vs tors. theta energy: -118.717 Dist. restrs. and SS energy: 5335.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -574.854369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.854369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.144549 (E_RNA) where: Base-Base interactions energy: -794.369 where: short stacking energy: -495.663 Base-Backbone interact. energy: -2.630 local terms energy: -692.145946 where: bonds (distance) C4'-P energy: -170.496 bonds (distance) P-C4' energy: -160.796 flat angles C4'-P-C4' energy: -145.592 flat angles P-C4'-P energy: -90.348 tors. eta vs tors. theta energy: -124.914 Dist. restrs. and SS energy: 914.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -745.656757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.656757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.603244 (E_RNA) where: Base-Base interactions energy: -774.177 where: short stacking energy: -447.090 Base-Backbone interact. energy: 0.354 local terms energy: -642.780821 where: bonds (distance) C4'-P energy: -159.001 bonds (distance) P-C4' energy: -150.130 flat angles C4'-P-C4' energy: -148.893 flat angles P-C4'-P energy: -82.006 tors. eta vs tors. theta energy: -102.751 Dist. restrs. and SS energy: 670.946 (S_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: -626.140334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.140334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.748672 (E_RNA) where: Base-Base interactions energy: -722.654 where: short stacking energy: -414.160 Base-Backbone interact. energy: -0.708 local terms energy: -645.386783 where: bonds (distance) C4'-P energy: -161.801 bonds (distance) P-C4' energy: -160.474 flat angles C4'-P-C4' energy: -144.034 flat angles P-C4'-P energy: -83.912 tors. eta vs tors. theta energy: -95.165 Dist. restrs. and SS energy: 742.608 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -674.254723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.254723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.295707 (E_RNA) where: Base-Base interactions energy: -751.429 where: short stacking energy: -375.814 Base-Backbone interact. energy: -0.337 local terms energy: -561.529314 where: bonds (distance) C4'-P energy: -148.040 bonds (distance) P-C4' energy: -142.328 flat angles C4'-P-C4' energy: -120.661 flat angles P-C4'-P energy: -85.128 tors. eta vs tors. theta energy: -65.372 Dist. restrs. and SS energy: 639.041 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -807.159235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.159235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.102741 (E_RNA) where: Base-Base interactions energy: -751.492 where: short stacking energy: -398.311 Base-Backbone interact. energy: -1.981 local terms energy: -601.629957 where: bonds (distance) C4'-P energy: -154.390 bonds (distance) P-C4' energy: -149.815 flat angles C4'-P-C4' energy: -135.812 flat angles P-C4'-P energy: -75.556 tors. eta vs tors. theta energy: -86.057 Dist. restrs. and SS energy: 547.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -557.893503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.893503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.701088 (E_RNA) where: Base-Base interactions energy: -598.336 where: short stacking energy: -333.948 Base-Backbone interact. energy: -1.655 local terms energy: -522.710376 where: bonds (distance) C4'-P energy: -151.395 bonds (distance) P-C4' energy: -139.440 flat angles C4'-P-C4' energy: -110.227 flat angles P-C4'-P energy: -70.908 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 564.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -754.255928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.255928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.261689 (E_RNA) where: Base-Base interactions energy: -696.018 where: short stacking energy: -332.283 Base-Backbone interact. energy: 0.514 local terms energy: -461.757432 where: bonds (distance) C4'-P energy: -117.419 bonds (distance) P-C4' energy: -117.484 flat angles C4'-P-C4' energy: -113.561 flat angles P-C4'-P energy: -64.448 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 403.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -505.565360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.565360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.682750 (E_RNA) where: Base-Base interactions energy: -562.227 where: short stacking energy: -266.570 Base-Backbone interact. energy: 9.084 local terms energy: -456.538869 where: bonds (distance) C4'-P energy: -129.148 bonds (distance) P-C4' energy: -115.994 flat angles C4'-P-C4' energy: -131.324 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 504.117 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -714.111518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.111518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.043049 (E_RNA) where: Base-Base interactions energy: -693.802 where: short stacking energy: -334.433 Base-Backbone interact. energy: 1.840 local terms energy: -506.081249 where: bonds (distance) C4'-P energy: -122.463 bonds (distance) P-C4' energy: -128.806 flat angles C4'-P-C4' energy: -119.680 flat angles P-C4'-P energy: -64.024 tors. eta vs tors. theta energy: -71.108 Dist. restrs. and SS energy: 483.932 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -555.500566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.500566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.428877 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -217.063 Base-Backbone interact. energy: -3.227 local terms energy: -435.513332 where: bonds (distance) C4'-P energy: -141.044 bonds (distance) P-C4' energy: -139.336 flat angles C4'-P-C4' energy: -99.381 flat angles P-C4'-P energy: -47.235 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 321.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1357.785398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.785398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.808616 (E_RNA) where: Base-Base interactions energy: -1000.563 where: short stacking energy: -488.881 Base-Backbone interact. energy: -2.266 local terms energy: -672.979391 where: bonds (distance) C4'-P energy: -153.010 bonds (distance) P-C4' energy: -170.534 flat angles C4'-P-C4' energy: -154.325 flat angles P-C4'-P energy: -86.318 tors. eta vs tors. theta energy: -108.791 Dist. restrs. and SS energy: 318.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1369.926449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.926449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.408368 (E_RNA) where: Base-Base interactions energy: -988.503 where: short stacking energy: -494.583 Base-Backbone interact. energy: -1.490 local terms energy: -669.415023 where: bonds (distance) C4'-P energy: -163.101 bonds (distance) P-C4' energy: -162.381 flat angles C4'-P-C4' energy: -142.431 flat angles P-C4'-P energy: -95.713 tors. eta vs tors. theta energy: -105.789 Dist. restrs. and SS energy: 289.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1352.052342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.052342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.448081 (E_RNA) where: Base-Base interactions energy: -976.267 where: short stacking energy: -461.909 Base-Backbone interact. energy: -2.174 local terms energy: -673.006539 where: bonds (distance) C4'-P energy: -153.598 bonds (distance) P-C4' energy: -146.104 flat angles C4'-P-C4' energy: -164.767 flat angles P-C4'-P energy: -99.637 tors. eta vs tors. theta energy: -108.899 Dist. restrs. and SS energy: 299.396 (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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1443.260649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.260649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.146797 (E_RNA) where: Base-Base interactions energy: -998.380 where: short stacking energy: -475.331 Base-Backbone interact. energy: -1.672 local terms energy: -655.094687 where: bonds (distance) C4'-P energy: -150.264 bonds (distance) P-C4' energy: -163.425 flat angles C4'-P-C4' energy: -140.650 flat angles P-C4'-P energy: -85.716 tors. eta vs tors. theta energy: -115.040 Dist. restrs. and SS energy: 211.886 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1337.399610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.399610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.988523 (E_RNA) where: Base-Base interactions energy: -891.686 where: short stacking energy: -397.380 Base-Backbone interact. energy: 0.712 local terms energy: -649.015139 where: bonds (distance) C4'-P energy: -156.921 bonds (distance) P-C4' energy: -149.561 flat angles C4'-P-C4' energy: -151.457 flat angles P-C4'-P energy: -94.430 tors. eta vs tors. theta energy: -96.647 Dist. restrs. and SS energy: 202.589 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1307.887375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.887375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.167300 (E_RNA) where: Base-Base interactions energy: -908.359 where: short stacking energy: -425.032 Base-Backbone interact. energy: -2.378 local terms energy: -581.430454 where: bonds (distance) C4'-P energy: -150.865 bonds (distance) P-C4' energy: -145.772 flat angles C4'-P-C4' energy: -133.455 flat angles P-C4'-P energy: -70.105 tors. eta vs tors. theta energy: -81.233 Dist. restrs. and SS energy: 184.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1171.538119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.538119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.425931 (E_RNA) where: Base-Base interactions energy: -838.174 where: short stacking energy: -346.787 Base-Backbone interact. energy: -2.841 local terms energy: -492.410799 where: bonds (distance) C4'-P energy: -124.367 bonds (distance) P-C4' energy: -131.302 flat angles C4'-P-C4' energy: -111.124 flat angles P-C4'-P energy: -65.182 tors. eta vs tors. theta energy: -60.436 Dist. restrs. and SS energy: 161.888 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1294.109933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.109933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.818446 (E_RNA) where: Base-Base interactions energy: -925.795 where: short stacking energy: -421.843 Base-Backbone interact. energy: 3.703 local terms energy: -519.726954 where: bonds (distance) C4'-P energy: -116.529 bonds (distance) P-C4' energy: -144.619 flat angles C4'-P-C4' energy: -122.045 flat angles P-C4'-P energy: -66.036 tors. eta vs tors. theta energy: -70.498 Dist. restrs. and SS energy: 147.709 (S_DIST_RNA) chem. 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: -1033.184133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.184133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.039382 (E_RNA) where: Base-Base interactions energy: -687.965 where: short stacking energy: -340.825 Base-Backbone interact. energy: -2.305 local terms energy: -490.769172 where: bonds (distance) C4'-P energy: -112.605 bonds (distance) P-C4' energy: -134.129 flat angles C4'-P-C4' energy: -121.241 flat angles P-C4'-P energy: -69.935 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 147.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1007.079299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.079299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.923597 (E_RNA) where: Base-Base interactions energy: -651.840 where: short stacking energy: -269.235 Base-Backbone interact. energy: 3.560 local terms energy: -472.643277 where: bonds (distance) C4'-P energy: -138.354 bonds (distance) P-C4' energy: -122.438 flat angles C4'-P-C4' energy: -112.222 flat angles P-C4'-P energy: -66.654 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 113.844 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1732.416421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.416421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.224001 (E_RNA) where: Base-Base interactions energy: -1166.155 where: short stacking energy: -514.157 Base-Backbone interact. energy: -4.182 local terms energy: -717.886871 where: bonds (distance) C4'-P energy: -176.779 bonds (distance) P-C4' energy: -167.546 flat angles C4'-P-C4' energy: -167.711 flat angles P-C4'-P energy: -86.900 tors. eta vs tors. theta energy: -118.950 Dist. restrs. and SS energy: 155.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1578.649972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.649972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.464730 (E_RNA) where: Base-Base interactions energy: -1019.407 where: short stacking energy: -501.101 Base-Backbone interact. energy: -1.983 local terms energy: -689.075248 where: bonds (distance) C4'-P energy: -149.454 bonds (distance) P-C4' energy: -176.263 flat angles C4'-P-C4' energy: -141.374 flat angles P-C4'-P energy: -101.215 tors. eta vs tors. theta energy: -120.770 Dist. restrs. and SS energy: 131.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1692.751535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.751535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.372926 (E_RNA) where: Base-Base interactions energy: -1116.031 where: short stacking energy: -555.511 Base-Backbone interact. energy: -3.737 local terms energy: -706.604428 where: bonds (distance) C4'-P energy: -162.701 bonds (distance) P-C4' energy: -148.408 flat angles C4'-P-C4' energy: -154.424 flat angles P-C4'-P energy: -103.414 tors. eta vs tors. theta energy: -137.658 Dist. restrs. and SS energy: 133.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1569.274082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.274082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.439817 (E_RNA) where: Base-Base interactions energy: -1043.194 where: short stacking energy: -475.123 Base-Backbone interact. energy: -2.528 local terms energy: -635.718192 where: bonds (distance) C4'-P energy: -147.417 bonds (distance) P-C4' energy: -158.668 flat angles C4'-P-C4' energy: -137.278 flat angles P-C4'-P energy: -78.802 tors. eta vs tors. theta energy: -113.554 Dist. restrs. and SS energy: 112.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1570.467224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.467224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.133349 (E_RNA) where: Base-Base interactions energy: -1019.868 where: short stacking energy: -439.429 Base-Backbone interact. energy: -4.340 local terms energy: -647.925088 where: bonds (distance) C4'-P energy: -157.897 bonds (distance) P-C4' energy: -148.871 flat angles C4'-P-C4' energy: -146.198 flat angles P-C4'-P energy: -109.241 tors. eta vs tors. theta energy: -85.719 Dist. restrs. and SS energy: 101.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1547.282880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.282880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.301216 (E_RNA) where: Base-Base interactions energy: -1023.499 where: short stacking energy: -445.281 Base-Backbone interact. energy: -0.530 local terms energy: -602.272215 where: bonds (distance) C4'-P energy: -133.188 bonds (distance) P-C4' energy: -158.103 flat angles C4'-P-C4' energy: -133.870 flat angles P-C4'-P energy: -77.941 tors. eta vs tors. theta energy: -99.171 Dist. restrs. and SS energy: 79.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1614.050780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.050780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.731619 (E_RNA) where: Base-Base interactions energy: -1087.755 where: short stacking energy: -486.409 Base-Backbone interact. energy: -1.814 local terms energy: -596.163117 where: bonds (distance) C4'-P energy: -131.978 bonds (distance) P-C4' energy: -135.662 flat angles C4'-P-C4' energy: -120.031 flat angles P-C4'-P energy: -97.941 tors. eta vs tors. theta energy: -110.551 Dist. restrs. and SS energy: 71.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1253.882649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.882649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.237609 (E_RNA) where: Base-Base interactions energy: -816.321 where: short stacking energy: -345.665 Base-Backbone interact. energy: -2.357 local terms energy: -536.559456 where: bonds (distance) C4'-P energy: -141.934 bonds (distance) P-C4' energy: -148.583 flat angles C4'-P-C4' energy: -123.121 flat angles P-C4'-P energy: -72.629 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 101.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1181.269255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.269255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.581691 (E_RNA) where: Base-Base interactions energy: -791.069 where: short stacking energy: -356.076 Base-Backbone interact. energy: -1.226 local terms energy: -481.287300 where: bonds (distance) C4'-P energy: -99.138 bonds (distance) P-C4' energy: -133.637 flat angles C4'-P-C4' energy: -114.515 flat angles P-C4'-P energy: -68.955 tors. eta vs tors. theta energy: -65.042 Dist. restrs. and SS energy: 92.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1202.782980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.782980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.779323 (E_RNA) where: Base-Base interactions energy: -767.644 where: short stacking energy: -343.685 Base-Backbone interact. energy: -0.892 local terms energy: -500.242685 where: bonds (distance) C4'-P energy: -128.164 bonds (distance) P-C4' energy: -122.491 flat angles C4'-P-C4' energy: -138.190 flat angles P-C4'-P energy: -62.931 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 65.996 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1945.619408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.619408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.622998 (E_RNA) where: Base-Base interactions energy: -1301.596 where: short stacking energy: -594.745 Base-Backbone interact. energy: -0.083 local terms energy: -733.944627 where: bonds (distance) C4'-P energy: -163.338 bonds (distance) P-C4' energy: -155.216 flat angles C4'-P-C4' energy: -168.284 flat angles P-C4'-P energy: -99.945 tors. eta vs tors. theta energy: -147.162 Dist. restrs. and SS energy: 90.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1889.342053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.342053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.382410 (E_RNA) where: Base-Base interactions energy: -1257.856 where: short stacking energy: -573.558 Base-Backbone interact. energy: -2.444 local terms energy: -711.082679 where: bonds (distance) C4'-P energy: -150.227 bonds (distance) P-C4' energy: -161.726 flat angles C4'-P-C4' energy: -154.230 flat angles P-C4'-P energy: -103.543 tors. eta vs tors. theta energy: -141.357 Dist. restrs. and SS energy: 82.040 (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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1659.802143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.802143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.916267 (E_RNA) where: Base-Base interactions energy: -1067.728 where: short stacking energy: -491.034 Base-Backbone interact. energy: 0.975 local terms energy: -674.163788 where: bonds (distance) C4'-P energy: -134.458 bonds (distance) P-C4' energy: -159.942 flat angles C4'-P-C4' energy: -170.514 flat angles P-C4'-P energy: -84.546 tors. eta vs tors. theta energy: -124.703 Dist. restrs. and SS energy: 81.114 (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: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1811.534099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.534099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.143351 (E_RNA) where: Base-Base interactions energy: -1213.090 where: short stacking energy: -545.560 Base-Backbone interact. energy: -3.532 local terms energy: -658.521332 where: bonds (distance) C4'-P energy: -138.257 bonds (distance) P-C4' energy: -129.923 flat angles C4'-P-C4' energy: -149.752 flat angles P-C4'-P energy: -96.118 tors. eta vs tors. theta energy: -144.472 Dist. restrs. and SS energy: 63.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1743.242212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.242212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.677698 (E_RNA) where: Base-Base interactions energy: -1157.173 where: short stacking energy: -499.540 Base-Backbone interact. energy: -3.848 local terms energy: -643.656737 where: bonds (distance) C4'-P energy: -148.713 bonds (distance) P-C4' energy: -140.882 flat angles C4'-P-C4' energy: -157.818 flat angles P-C4'-P energy: -81.989 tors. eta vs tors. theta energy: -114.256 Dist. restrs. and SS energy: 61.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1772.999053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.999053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.564257 (E_RNA) where: Base-Base interactions energy: -1194.806 where: short stacking energy: -483.446 Base-Backbone interact. energy: 2.885 local terms energy: -634.642690 where: bonds (distance) C4'-P energy: -138.325 bonds (distance) P-C4' energy: -165.012 flat angles C4'-P-C4' energy: -130.312 flat angles P-C4'-P energy: -78.142 tors. eta vs tors. theta energy: -122.852 Dist. restrs. and SS energy: 53.565 (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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1558.963847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.963847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.771635 (E_RNA) where: Base-Base interactions energy: -1045.814 where: short stacking energy: -462.160 Base-Backbone interact. energy: -2.826 local terms energy: -574.131754 where: bonds (distance) C4'-P energy: -120.654 bonds (distance) P-C4' energy: -152.346 flat angles C4'-P-C4' energy: -132.825 flat angles P-C4'-P energy: -68.449 tors. eta vs tors. theta energy: -99.857 Dist. restrs. and SS energy: 63.808 (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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1473.314498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.314498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.642033 (E_RNA) where: Base-Base interactions energy: -988.087 where: short stacking energy: -426.435 Base-Backbone interact. energy: -1.890 local terms energy: -552.664894 where: bonds (distance) C4'-P energy: -136.419 bonds (distance) P-C4' energy: -141.413 flat angles C4'-P-C4' energy: -123.491 flat angles P-C4'-P energy: -71.595 tors. eta vs tors. theta energy: -79.746 Dist. restrs. and SS energy: 69.328 (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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1370.018660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.018660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.352881 (E_RNA) where: Base-Base interactions energy: -926.610 where: short stacking energy: -378.718 Base-Backbone interact. energy: 5.247 local terms energy: -508.989913 where: bonds (distance) C4'-P energy: -122.126 bonds (distance) P-C4' energy: -140.420 flat angles C4'-P-C4' energy: -119.655 flat angles P-C4'-P energy: -71.597 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: 60.334 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1245.556406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.556406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.417747 (E_RNA) where: Base-Base interactions energy: -811.140 where: short stacking energy: -342.244 Base-Backbone interact. energy: 3.059 local terms energy: -499.336521 where: bonds (distance) C4'-P energy: -115.307 bonds (distance) P-C4' energy: -145.430 flat angles C4'-P-C4' energy: -119.580 flat angles P-C4'-P energy: -62.026 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: 61.861 (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: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -2041.637747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.637747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.857699 (E_RNA) where: Base-Base interactions energy: -1337.394 where: short stacking energy: -620.724 Base-Backbone interact. energy: 1.600 local terms energy: -765.063732 where: bonds (distance) C4'-P energy: -160.061 bonds (distance) P-C4' energy: -172.400 flat angles C4'-P-C4' energy: -170.081 flat angles P-C4'-P energy: -103.442 tors. eta vs tors. theta energy: -159.079 Dist. restrs. and SS energy: 59.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -2023.513026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.513026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.382595 (E_RNA) where: Base-Base interactions energy: -1336.931 where: short stacking energy: -594.265 Base-Backbone interact. energy: -3.552 local terms energy: -743.899601 where: bonds (distance) C4'-P energy: -148.002 bonds (distance) P-C4' energy: -161.348 flat angles C4'-P-C4' energy: -166.847 flat angles P-C4'-P energy: -101.301 tors. eta vs tors. theta energy: -166.400 Dist. restrs. and SS energy: 60.870 (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: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1978.681967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.681967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.748843 (E_RNA) where: Base-Base interactions energy: -1293.857 where: short stacking energy: -600.697 Base-Backbone interact. energy: -2.255 local terms energy: -737.637009 where: bonds (distance) C4'-P energy: -162.912 bonds (distance) P-C4' energy: -167.790 flat angles C4'-P-C4' energy: -150.075 flat angles P-C4'-P energy: -99.474 tors. eta vs tors. theta energy: -157.385 Dist. restrs. and SS energy: 55.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1746.220308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.220308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.877088 (E_RNA) where: Base-Base interactions energy: -1154.686 where: short stacking energy: -517.777 Base-Backbone interact. energy: -1.378 local terms energy: -656.813771 where: bonds (distance) C4'-P energy: -146.133 bonds (distance) P-C4' energy: -145.173 flat angles C4'-P-C4' energy: -165.010 flat angles P-C4'-P energy: -74.101 tors. eta vs tors. theta energy: -126.397 Dist. restrs. and SS energy: 66.657 (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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1938.285266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.285266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.389471 (E_RNA) where: Base-Base interactions energy: -1291.346 where: short stacking energy: -543.705 Base-Backbone interact. energy: -0.610 local terms energy: -688.433066 where: bonds (distance) C4'-P energy: -146.525 bonds (distance) P-C4' energy: -153.180 flat angles C4'-P-C4' energy: -159.610 flat angles P-C4'-P energy: -86.616 tors. eta vs tors. theta energy: -142.503 Dist. restrs. and SS energy: 42.104 (S_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: 6 Temperature: 1.150000 Total energy: -1823.648825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.648825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.184352 (E_RNA) where: Base-Base interactions energy: -1197.018 where: short stacking energy: -519.576 Base-Backbone interact. energy: -0.317 local terms energy: -675.849786 where: bonds (distance) C4'-P energy: -145.399 bonds (distance) P-C4' energy: -141.355 flat angles C4'-P-C4' energy: -145.283 flat angles P-C4'-P energy: -92.034 tors. eta vs tors. theta energy: -151.779 Dist. restrs. and SS energy: 49.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1732.927411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.927411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.541987 (E_RNA) where: Base-Base interactions energy: -1163.112 where: short stacking energy: -508.841 Base-Backbone interact. energy: 11.705 local terms energy: -621.135594 where: bonds (distance) C4'-P energy: -121.527 bonds (distance) P-C4' energy: -152.411 flat angles C4'-P-C4' energy: -139.282 flat angles P-C4'-P energy: -85.495 tors. eta vs tors. theta energy: -122.421 Dist. restrs. and SS energy: 39.615 (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: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1648.924751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.924751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.244311 (E_RNA) where: Base-Base interactions energy: -1130.497 where: short stacking energy: -450.396 Base-Backbone interact. energy: -2.519 local terms energy: -545.228596 where: bonds (distance) C4'-P energy: -134.126 bonds (distance) P-C4' energy: -111.432 flat angles C4'-P-C4' energy: -128.662 flat angles P-C4'-P energy: -75.873 tors. eta vs tors. theta energy: -95.136 Dist. restrs. and SS energy: 29.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1443.882426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.882426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.527743 (E_RNA) where: Base-Base interactions energy: -947.186 where: short stacking energy: -391.638 Base-Backbone interact. energy: 2.196 local terms energy: -537.537772 where: bonds (distance) C4'-P energy: -130.136 bonds (distance) P-C4' energy: -117.892 flat angles C4'-P-C4' energy: -142.935 flat angles P-C4'-P energy: -76.193 tors. eta vs tors. theta energy: -70.382 Dist. restrs. and SS energy: 38.645 (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: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1373.662301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.662301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.358581 (E_RNA) where: Base-Base interactions energy: -943.966 where: short stacking energy: -394.812 Base-Backbone interact. energy: 2.637 local terms energy: -477.029314 where: bonds (distance) C4'-P energy: -113.305 bonds (distance) P-C4' energy: -130.263 flat angles C4'-P-C4' energy: -125.808 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -66.012 Dist. restrs. and SS energy: 44.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -2109.825650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.825650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.117097 (E_RNA) where: Base-Base interactions energy: -1416.583 where: short stacking energy: -635.431 Base-Backbone interact. energy: 2.464 local terms energy: -742.997987 where: bonds (distance) C4'-P energy: -169.354 bonds (distance) P-C4' energy: -158.319 flat angles C4'-P-C4' energy: -164.106 flat angles P-C4'-P energy: -93.994 tors. eta vs tors. theta energy: -157.225 Dist. restrs. and SS energy: 47.291 (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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -2110.593681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.593681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.376670 (E_RNA) where: Base-Base interactions energy: -1392.748 where: short stacking energy: -625.878 Base-Backbone interact. energy: -4.695 local terms energy: -758.934282 where: bonds (distance) C4'-P energy: -153.191 bonds (distance) P-C4' energy: -167.465 flat angles C4'-P-C4' energy: -171.151 flat angles P-C4'-P energy: -93.452 tors. eta vs tors. theta energy: -173.675 Dist. restrs. and SS energy: 45.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -2028.892969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.892969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.761203 (E_RNA) where: Base-Base interactions energy: -1349.598 where: short stacking energy: -630.097 Base-Backbone interact. energy: 2.708 local terms energy: -741.870838 where: bonds (distance) C4'-P energy: -152.826 bonds (distance) P-C4' energy: -155.595 flat angles C4'-P-C4' energy: -169.262 flat angles P-C4'-P energy: -108.029 tors. eta vs tors. theta energy: -156.159 Dist. restrs. and SS energy: 59.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -2034.920297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.920297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.672190 (E_RNA) where: Base-Base interactions energy: -1355.292 where: short stacking energy: -628.299 Base-Backbone interact. energy: 0.339 local terms energy: -705.719033 where: bonds (distance) C4'-P energy: -156.098 bonds (distance) P-C4' energy: -143.870 flat angles C4'-P-C4' energy: -166.112 flat angles P-C4'-P energy: -89.429 tors. eta vs tors. theta energy: -150.210 Dist. restrs. and SS energy: 25.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1734.268758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.268758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.879322 (E_RNA) where: Base-Base interactions energy: -1151.798 where: short stacking energy: -510.267 Base-Backbone interact. energy: -1.608 local terms energy: -632.473380 where: bonds (distance) C4'-P energy: -142.009 bonds (distance) P-C4' energy: -143.272 flat angles C4'-P-C4' energy: -140.428 flat angles P-C4'-P energy: -73.285 tors. eta vs tors. theta energy: -133.480 Dist. restrs. and SS energy: 51.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1849.400985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.400985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.696607 (E_RNA) where: Base-Base interactions energy: -1210.147 where: short stacking energy: -550.246 Base-Backbone interact. energy: -1.093 local terms energy: -671.456113 where: bonds (distance) C4'-P energy: -140.514 bonds (distance) P-C4' energy: -141.013 flat angles C4'-P-C4' energy: -155.181 flat angles P-C4'-P energy: -94.499 tors. eta vs tors. theta energy: -140.250 Dist. restrs. and SS energy: 33.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1795.107994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.107994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.451068 (E_RNA) where: Base-Base interactions energy: -1192.895 where: short stacking energy: -518.650 Base-Backbone interact. energy: -0.185 local terms energy: -644.371266 where: bonds (distance) C4'-P energy: -136.045 bonds (distance) P-C4' energy: -155.806 flat angles C4'-P-C4' energy: -140.089 flat angles P-C4'-P energy: -79.091 tors. eta vs tors. theta energy: -133.340 Dist. restrs. and SS energy: 42.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1689.646287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.646287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.255731 (E_RNA) where: Base-Base interactions energy: -1153.756 where: short stacking energy: -475.648 Base-Backbone interact. energy: 1.869 local terms energy: -563.368837 where: bonds (distance) C4'-P energy: -134.748 bonds (distance) P-C4' energy: -127.974 flat angles C4'-P-C4' energy: -141.784 flat angles P-C4'-P energy: -60.538 tors. eta vs tors. theta energy: -98.325 Dist. restrs. and SS energy: 25.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1579.579637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.579637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.348129 (E_RNA) where: Base-Base interactions energy: -1023.311 where: short stacking energy: -432.973 Base-Backbone interact. energy: 1.839 local terms energy: -585.876546 where: bonds (distance) C4'-P energy: -135.249 bonds (distance) P-C4' energy: -146.866 flat angles C4'-P-C4' energy: -129.093 flat angles P-C4'-P energy: -83.647 tors. eta vs tors. theta energy: -91.023 Dist. restrs. and SS energy: 27.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1400.413242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.413242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.222043 (E_RNA) where: Base-Base interactions energy: -911.830 where: short stacking energy: -364.665 Base-Backbone interact. energy: -1.199 local terms energy: -528.192956 where: bonds (distance) C4'-P energy: -130.580 bonds (distance) P-C4' energy: -121.900 flat angles C4'-P-C4' energy: -130.985 flat angles P-C4'-P energy: -77.003 tors. eta vs tors. theta energy: -67.726 Dist. restrs. and SS energy: 40.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -2228.533559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.533559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.652456 (E_RNA) where: Base-Base interactions energy: -1481.487 where: short stacking energy: -647.728 Base-Backbone interact. energy: -1.157 local terms energy: -788.008679 where: bonds (distance) C4'-P energy: -168.428 bonds (distance) P-C4' energy: -167.803 flat angles C4'-P-C4' energy: -169.406 flat angles P-C4'-P energy: -100.910 tors. eta vs tors. theta energy: -181.462 Dist. restrs. and SS energy: 42.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -2106.718592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.718592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.718403 (E_RNA) where: Base-Base interactions energy: -1390.075 where: short stacking energy: -634.074 Base-Backbone interact. energy: 0.751 local terms energy: -758.394173 where: bonds (distance) C4'-P energy: -161.724 bonds (distance) P-C4' energy: -161.618 flat angles C4'-P-C4' energy: -170.893 flat angles P-C4'-P energy: -102.930 tors. eta vs tors. theta energy: -161.228 Dist. restrs. and SS energy: 41.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -2180.687025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.687025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.616801 (E_RNA) where: Base-Base interactions energy: -1417.390 where: short stacking energy: -623.086 Base-Backbone interact. energy: -1.151 local terms energy: -777.075785 where: bonds (distance) C4'-P energy: -148.171 bonds (distance) P-C4' energy: -168.225 flat angles C4'-P-C4' energy: -177.009 flat angles P-C4'-P energy: -115.578 tors. eta vs tors. theta energy: -168.092 Dist. restrs. and SS energy: 14.930 (S_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: 8 Temperature: 1.050000 Total energy: -1960.168875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.168875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.587142 (E_RNA) where: Base-Base interactions energy: -1312.119 where: short stacking energy: -592.803 Base-Backbone interact. energy: -3.338 local terms energy: -686.129666 where: bonds (distance) C4'-P energy: -146.547 bonds (distance) P-C4' energy: -148.942 flat angles C4'-P-C4' energy: -143.097 flat angles P-C4'-P energy: -90.113 tors. eta vs tors. theta energy: -157.431 Dist. restrs. and SS energy: 41.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1929.763745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.763745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.482230 (E_RNA) where: Base-Base interactions energy: -1290.950 where: short stacking energy: -570.927 Base-Backbone interact. energy: -0.955 local terms energy: -660.577602 where: bonds (distance) C4'-P energy: -143.680 bonds (distance) P-C4' energy: -152.850 flat angles C4'-P-C4' energy: -131.461 flat angles P-C4'-P energy: -80.516 tors. eta vs tors. theta energy: -152.072 Dist. restrs. and SS energy: 22.718 (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: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1697.523584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.523584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.219072 (E_RNA) where: Base-Base interactions energy: -1121.583 where: short stacking energy: -466.564 Base-Backbone interact. energy: 0.968 local terms energy: -626.604090 where: bonds (distance) C4'-P energy: -138.719 bonds (distance) P-C4' energy: -140.883 flat angles C4'-P-C4' energy: -147.942 flat angles P-C4'-P energy: -97.551 tors. eta vs tors. theta energy: -101.509 Dist. restrs. and SS energy: 49.695 (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: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1826.671533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.671533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.248893 (E_RNA) where: Base-Base interactions energy: -1209.112 where: short stacking energy: -525.596 Base-Backbone interact. energy: 1.108 local terms energy: -647.244685 where: bonds (distance) C4'-P energy: -118.092 bonds (distance) P-C4' energy: -148.453 flat angles C4'-P-C4' energy: -148.246 flat angles P-C4'-P energy: -95.314 tors. eta vs tors. theta energy: -137.138 Dist. restrs. and SS energy: 28.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1699.144961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.144961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.217654 (E_RNA) where: Base-Base interactions energy: -1126.646 where: short stacking energy: -452.181 Base-Backbone interact. energy: -2.295 local terms energy: -592.276296 where: bonds (distance) C4'-P energy: -127.843 bonds (distance) P-C4' energy: -142.828 flat angles C4'-P-C4' energy: -155.550 flat angles P-C4'-P energy: -66.589 tors. eta vs tors. theta energy: -99.466 Dist. restrs. and SS energy: 22.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1583.449587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.449587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.693511 (E_RNA) where: Base-Base interactions energy: -1065.734 where: short stacking energy: -450.609 Base-Backbone interact. energy: 0.392 local terms energy: -550.351707 where: bonds (distance) C4'-P energy: -104.147 bonds (distance) P-C4' energy: -134.183 flat angles C4'-P-C4' energy: -122.283 flat angles P-C4'-P energy: -80.237 tors. eta vs tors. theta energy: -109.501 Dist. restrs. and SS energy: 32.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1516.574110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.574110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.703722 (E_RNA) where: Base-Base interactions energy: -1015.562 where: short stacking energy: -423.016 Base-Backbone interact. energy: 0.917 local terms energy: -523.058860 where: bonds (distance) C4'-P energy: -131.669 bonds (distance) P-C4' energy: -139.650 flat angles C4'-P-C4' energy: -105.203 flat angles P-C4'-P energy: -65.190 tors. eta vs tors. theta energy: -81.348 Dist. restrs. and SS energy: 21.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -2273.589730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.589730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.714297 (E_RNA) where: Base-Base interactions energy: -1520.400 where: short stacking energy: -702.996 Base-Backbone interact. energy: -1.555 local terms energy: -792.759017 where: bonds (distance) C4'-P energy: -154.215 bonds (distance) P-C4' energy: -160.411 flat angles C4'-P-C4' energy: -183.538 flat angles P-C4'-P energy: -110.933 tors. eta vs tors. theta energy: -183.663 Dist. restrs. and SS energy: 41.125 (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: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -2255.869813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.869813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.360599 (E_RNA) where: Base-Base interactions energy: -1492.839 where: short stacking energy: -686.756 Base-Backbone interact. energy: -2.543 local terms energy: -766.978868 where: bonds (distance) C4'-P energy: -159.483 bonds (distance) P-C4' energy: -154.215 flat angles C4'-P-C4' energy: -171.721 flat angles P-C4'-P energy: -108.458 tors. eta vs tors. theta energy: -173.102 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -2045.021001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.021001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.413429 (E_RNA) where: Base-Base interactions energy: -1367.896 where: short stacking energy: -619.889 Base-Backbone interact. energy: -4.021 local terms energy: -708.495761 where: bonds (distance) C4'-P energy: -155.491 bonds (distance) P-C4' energy: -159.172 flat angles C4'-P-C4' energy: -156.407 flat angles P-C4'-P energy: -94.378 tors. eta vs tors. theta energy: -143.047 Dist. restrs. and SS energy: 35.392 (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: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1968.508261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.508261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.515428 (E_RNA) where: Base-Base interactions energy: -1307.344 where: short stacking energy: -591.122 Base-Backbone interact. energy: 1.295 local terms energy: -715.467013 where: bonds (distance) C4'-P energy: -141.020 bonds (distance) P-C4' energy: -151.421 flat angles C4'-P-C4' energy: -161.574 flat angles P-C4'-P energy: -100.006 tors. eta vs tors. theta energy: -161.447 Dist. restrs. and SS energy: 53.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -2014.365033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.365033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.710195 (E_RNA) where: Base-Base interactions energy: -1358.104 where: short stacking energy: -581.876 Base-Backbone interact. energy: -2.172 local terms energy: -675.433757 where: bonds (distance) C4'-P energy: -137.399 bonds (distance) P-C4' energy: -146.880 flat angles C4'-P-C4' energy: -158.967 flat angles P-C4'-P energy: -95.630 tors. eta vs tors. theta energy: -136.557 Dist. restrs. and SS energy: 21.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1977.811313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.811313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.552178 (E_RNA) where: Base-Base interactions energy: -1319.620 where: short stacking energy: -559.444 Base-Backbone interact. energy: -1.002 local terms energy: -675.930453 where: bonds (distance) C4'-P energy: -133.233 bonds (distance) P-C4' energy: -143.918 flat angles C4'-P-C4' energy: -157.255 flat angles P-C4'-P energy: -88.971 tors. eta vs tors. theta energy: -152.554 Dist. restrs. and SS energy: 18.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1687.948090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.948090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.022414 (E_RNA) where: Base-Base interactions energy: -1127.547 where: short stacking energy: -517.132 Base-Backbone interact. energy: 3.271 local terms energy: -609.746443 where: bonds (distance) C4'-P energy: -129.041 bonds (distance) P-C4' energy: -134.125 flat angles C4'-P-C4' energy: -141.185 flat angles P-C4'-P energy: -85.031 tors. eta vs tors. theta energy: -120.364 Dist. restrs. and SS energy: 46.074 (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: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1805.878483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.878483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.838028 (E_RNA) where: Base-Base interactions energy: -1223.635 where: short stacking energy: -540.147 Base-Backbone interact. energy: -4.018 local terms energy: -591.185141 where: bonds (distance) C4'-P energy: -102.625 bonds (distance) P-C4' energy: -150.914 flat angles C4'-P-C4' energy: -132.614 flat angles P-C4'-P energy: -86.278 tors. eta vs tors. theta energy: -118.753 Dist. restrs. and SS energy: 12.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1688.517272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.517272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.828976 (E_RNA) where: Base-Base interactions energy: -1112.372 where: short stacking energy: -465.914 Base-Backbone interact. energy: 3.327 local terms energy: -598.784749 where: bonds (distance) C4'-P energy: -135.869 bonds (distance) P-C4' energy: -143.731 flat angles C4'-P-C4' energy: -142.581 flat angles P-C4'-P energy: -82.214 tors. eta vs tors. theta energy: -94.390 Dist. restrs. and SS energy: 19.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1596.834256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.834256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.422169 (E_RNA) where: Base-Base interactions energy: -1110.293 where: short stacking energy: -452.606 Base-Backbone interact. energy: 7.962 local terms energy: -512.091552 where: bonds (distance) C4'-P energy: -100.763 bonds (distance) P-C4' energy: -128.582 flat angles C4'-P-C4' energy: -112.165 flat angles P-C4'-P energy: -82.607 tors. eta vs tors. theta energy: -87.975 Dist. restrs. and SS energy: 17.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -2303.800643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.800643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.626183 (E_RNA) where: Base-Base interactions energy: -1530.037 where: short stacking energy: -722.722 Base-Backbone interact. energy: -3.125 local terms energy: -814.463773 where: bonds (distance) C4'-P energy: -167.468 bonds (distance) P-C4' energy: -166.227 flat angles C4'-P-C4' energy: -173.992 flat angles P-C4'-P energy: -111.858 tors. eta vs tors. theta energy: -194.919 Dist. restrs. and SS energy: 43.826 (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: 10 Temperature: 0.950000 Total energy: -2331.678060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.678060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.754431 (E_RNA) where: Base-Base interactions energy: -1556.005 where: short stacking energy: -716.142 Base-Backbone interact. energy: -2.444 local terms energy: -778.304908 where: bonds (distance) C4'-P energy: -148.037 bonds (distance) P-C4' energy: -156.133 flat angles C4'-P-C4' energy: -171.111 flat angles P-C4'-P energy: -116.112 tors. eta vs tors. theta energy: -186.912 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: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -2116.996704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.996704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.025880 (E_RNA) where: Base-Base interactions energy: -1395.360 where: short stacking energy: -629.685 Base-Backbone interact. energy: 2.763 local terms energy: -748.429037 where: bonds (distance) C4'-P energy: -158.771 bonds (distance) P-C4' energy: -154.748 flat angles C4'-P-C4' energy: -163.738 flat angles P-C4'-P energy: -113.350 tors. eta vs tors. theta energy: -157.822 Dist. restrs. and SS energy: 24.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -2025.540646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.540646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.104746 (E_RNA) where: Base-Base interactions energy: -1340.536 where: short stacking energy: -619.319 Base-Backbone interact. energy: 1.212 local terms energy: -715.781259 where: bonds (distance) C4'-P energy: -157.492 bonds (distance) P-C4' energy: -163.905 flat angles C4'-P-C4' energy: -163.075 flat angles P-C4'-P energy: -79.233 tors. eta vs tors. theta energy: -152.077 Dist. restrs. and SS energy: 29.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -2051.103633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.103633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.588417 (E_RNA) where: Base-Base interactions energy: -1406.977 where: short stacking energy: -626.422 Base-Backbone interact. energy: 7.560 local terms energy: -678.171240 where: bonds (distance) C4'-P energy: -128.846 bonds (distance) P-C4' energy: -144.648 flat angles C4'-P-C4' energy: -156.495 flat angles P-C4'-P energy: -84.551 tors. eta vs tors. theta energy: -163.631 Dist. restrs. and SS energy: 26.485 (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: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -2002.994080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.994080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.229347 (E_RNA) where: Base-Base interactions energy: -1339.101 where: short stacking energy: -560.867 Base-Backbone interact. energy: -2.472 local terms energy: -668.656864 where: bonds (distance) C4'-P energy: -135.794 bonds (distance) P-C4' energy: -155.460 flat angles C4'-P-C4' energy: -143.324 flat angles P-C4'-P energy: -96.773 tors. eta vs tors. theta energy: -137.306 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: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1949.455799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.455799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.550350 (E_RNA) where: Base-Base interactions energy: -1283.568 where: short stacking energy: -550.934 Base-Backbone interact. energy: 0.308 local terms energy: -679.289865 where: bonds (distance) C4'-P energy: -147.875 bonds (distance) P-C4' energy: -135.833 flat angles C4'-P-C4' energy: -142.175 flat angles P-C4'-P energy: -110.404 tors. eta vs tors. theta energy: -143.002 Dist. restrs. and SS energy: 13.095 (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: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1682.629299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.629299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.849846 (E_RNA) where: Base-Base interactions energy: -1154.212 where: short stacking energy: -456.504 Base-Backbone interact. energy: 0.340 local terms energy: -555.977392 where: bonds (distance) C4'-P energy: -133.310 bonds (distance) P-C4' energy: -137.757 flat angles C4'-P-C4' energy: -134.133 flat angles P-C4'-P energy: -60.815 tors. eta vs tors. theta energy: -89.962 Dist. restrs. and SS energy: 27.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1688.963076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.963076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.577283 (E_RNA) where: Base-Base interactions energy: -1130.164 where: short stacking energy: -475.398 Base-Backbone interact. energy: -1.575 local terms energy: -570.838238 where: bonds (distance) C4'-P energy: -134.806 bonds (distance) P-C4' energy: -126.089 flat angles C4'-P-C4' energy: -130.863 flat angles P-C4'-P energy: -82.683 tors. eta vs tors. theta energy: -96.398 Dist. restrs. and SS energy: 13.614 (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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1603.124887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.124887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.960276 (E_RNA) where: Base-Base interactions energy: -1108.005 where: short stacking energy: -436.316 Base-Backbone interact. energy: -2.624 local terms energy: -503.332016 where: bonds (distance) C4'-P energy: -104.233 bonds (distance) P-C4' energy: -133.411 flat angles C4'-P-C4' energy: -121.405 flat angles P-C4'-P energy: -64.671 tors. eta vs tors. theta energy: -79.612 Dist. restrs. and SS energy: 10.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -2296.251598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.251598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.959042 (E_RNA) where: Base-Base interactions energy: -1527.257 where: short stacking energy: -697.956 Base-Backbone interact. energy: -2.656 local terms energy: -806.045493 where: bonds (distance) C4'-P energy: -163.965 bonds (distance) P-C4' energy: -163.482 flat angles C4'-P-C4' energy: -175.753 flat angles P-C4'-P energy: -116.763 tors. eta vs tors. theta energy: -186.083 Dist. restrs. and SS energy: 39.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -2328.594193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.594193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.559279 (E_RNA) where: Base-Base interactions energy: -1551.233 where: short stacking energy: -730.013 Base-Backbone interact. energy: -1.806 local terms energy: -780.520724 where: bonds (distance) C4'-P energy: -137.938 bonds (distance) P-C4' energy: -169.702 flat angles C4'-P-C4' energy: -182.132 flat angles P-C4'-P energy: -96.632 tors. eta vs tors. theta energy: -194.116 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -2101.753987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.753987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.862338 (E_RNA) where: Base-Base interactions energy: -1378.351 where: short stacking energy: -640.080 Base-Backbone interact. energy: 8.796 local terms energy: -757.307111 where: bonds (distance) C4'-P energy: -150.303 bonds (distance) P-C4' energy: -170.765 flat angles C4'-P-C4' energy: -159.379 flat angles P-C4'-P energy: -118.112 tors. eta vs tors. theta energy: -158.748 Dist. restrs. and SS energy: 25.108 (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: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -2154.726375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.726375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.038596 (E_RNA) where: Base-Base interactions energy: -1453.880 where: short stacking energy: -629.021 Base-Backbone interact. energy: -1.295 local terms energy: -716.863388 where: bonds (distance) C4'-P energy: -130.738 bonds (distance) P-C4' energy: -148.693 flat angles C4'-P-C4' energy: -166.813 flat angles P-C4'-P energy: -109.452 tors. eta vs tors. theta energy: -161.168 Dist. restrs. and SS energy: 17.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1990.135412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.135412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.246611 (E_RNA) where: Base-Base interactions energy: -1333.816 where: short stacking energy: -597.590 Base-Backbone interact. energy: -1.547 local terms energy: -686.883837 where: bonds (distance) C4'-P energy: -148.472 bonds (distance) P-C4' energy: -154.553 flat angles C4'-P-C4' energy: -147.329 flat angles P-C4'-P energy: -96.766 tors. eta vs tors. theta energy: -139.764 Dist. restrs. and SS energy: 32.111 (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: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -2034.759061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.759061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.127384 (E_RNA) where: Base-Base interactions energy: -1349.428 where: short stacking energy: -594.015 Base-Backbone interact. energy: -1.640 local terms energy: -695.059426 where: bonds (distance) C4'-P energy: -127.247 bonds (distance) P-C4' energy: -138.474 flat angles C4'-P-C4' energy: -165.261 flat angles P-C4'-P energy: -101.323 tors. eta vs tors. theta energy: -162.754 Dist. restrs. and SS energy: 11.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1926.294892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.294892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.999854 (E_RNA) where: Base-Base interactions energy: -1255.130 where: short stacking energy: -522.791 Base-Backbone interact. energy: 1.214 local terms energy: -679.083319 where: bonds (distance) C4'-P energy: -146.134 bonds (distance) P-C4' energy: -155.826 flat angles C4'-P-C4' energy: -135.719 flat angles P-C4'-P energy: -109.313 tors. eta vs tors. theta energy: -132.092 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1770.972283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.972283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.196355 (E_RNA) where: Base-Base interactions energy: -1177.353 where: short stacking energy: -504.291 Base-Backbone interact. energy: 2.442 local terms energy: -610.284805 where: bonds (distance) C4'-P energy: -130.119 bonds (distance) P-C4' energy: -141.021 flat angles C4'-P-C4' energy: -143.474 flat angles P-C4'-P energy: -87.624 tors. eta vs tors. theta energy: -108.046 Dist. restrs. and SS energy: 14.224 (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: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1720.555769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.555769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.332417 (E_RNA) where: Base-Base interactions energy: -1154.477 where: short stacking energy: -498.207 Base-Backbone interact. energy: 8.416 local terms energy: -593.271585 where: bonds (distance) C4'-P energy: -129.498 bonds (distance) P-C4' energy: -118.447 flat angles C4'-P-C4' energy: -133.951 flat angles P-C4'-P energy: -102.320 tors. eta vs tors. theta energy: -109.056 Dist. restrs. and SS energy: 18.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1588.804552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.804552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.646185 (E_RNA) where: Base-Base interactions energy: -1070.088 where: short stacking energy: -457.043 Base-Backbone interact. energy: 1.783 local terms energy: -544.341439 where: bonds (distance) C4'-P energy: -109.474 bonds (distance) P-C4' energy: -140.629 flat angles C4'-P-C4' energy: -125.300 flat angles P-C4'-P energy: -79.576 tors. eta vs tors. theta energy: -89.362 Dist. restrs. and SS energy: 23.842 (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: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2409.825127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.825127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.661341 (E_RNA) where: Base-Base interactions energy: -1585.958 where: short stacking energy: -746.408 Base-Backbone interact. energy: -1.372 local terms energy: -828.331050 where: bonds (distance) C4'-P energy: -164.895 bonds (distance) P-C4' energy: -172.185 flat angles C4'-P-C4' energy: -179.189 flat angles P-C4'-P energy: -111.629 tors. eta vs tors. theta energy: -200.433 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -2232.987104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.987104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.151625 (E_RNA) where: Base-Base interactions energy: -1491.354 where: short stacking energy: -667.286 Base-Backbone interact. energy: -2.602 local terms energy: -774.195805 where: bonds (distance) C4'-P energy: -160.419 bonds (distance) P-C4' energy: -159.229 flat angles C4'-P-C4' energy: -164.659 flat angles P-C4'-P energy: -113.253 tors. eta vs tors. theta energy: -176.635 Dist. restrs. and SS energy: 35.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -2265.460272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.460272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.813778 (E_RNA) where: Base-Base interactions energy: -1536.729 where: short stacking energy: -691.711 Base-Backbone interact. energy: -1.796 local terms energy: -736.289049 where: bonds (distance) C4'-P energy: -141.002 bonds (distance) P-C4' energy: -138.779 flat angles C4'-P-C4' energy: -181.709 flat angles P-C4'-P energy: -89.280 tors. eta vs tors. theta energy: -185.520 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -2079.746046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.746046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.921998 (E_RNA) where: Base-Base interactions energy: -1355.062 where: short stacking energy: -613.842 Base-Backbone interact. energy: -0.938 local terms energy: -743.921484 where: bonds (distance) C4'-P energy: -139.789 bonds (distance) P-C4' energy: -162.298 flat angles C4'-P-C4' energy: -170.594 flat angles P-C4'-P energy: -101.709 tors. eta vs tors. theta energy: -169.531 Dist. restrs. and SS energy: 20.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -2078.218198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.218198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.075491 (E_RNA) where: Base-Base interactions energy: -1348.535 where: short stacking energy: -584.749 Base-Backbone interact. energy: -3.697 local terms energy: -739.843505 where: bonds (distance) C4'-P energy: -160.915 bonds (distance) P-C4' energy: -156.159 flat angles C4'-P-C4' energy: -164.051 flat angles P-C4'-P energy: -97.953 tors. eta vs tors. theta energy: -160.766 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1899.180166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.180166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.848173 (E_RNA) where: Base-Base interactions energy: -1281.034 where: short stacking energy: -572.155 Base-Backbone interact. energy: -0.859 local terms energy: -653.956071 where: bonds (distance) C4'-P energy: -129.161 bonds (distance) P-C4' energy: -151.307 flat angles C4'-P-C4' energy: -141.054 flat angles P-C4'-P energy: -86.684 tors. eta vs tors. theta energy: -145.749 Dist. restrs. and SS energy: 36.668 (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: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1966.717096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.717096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.159525 (E_RNA) where: Base-Base interactions energy: -1294.036 where: short stacking energy: -558.026 Base-Backbone interact. energy: -0.380 local terms energy: -678.743898 where: bonds (distance) C4'-P energy: -147.912 bonds (distance) P-C4' energy: -151.956 flat angles C4'-P-C4' energy: -125.554 flat angles P-C4'-P energy: -112.166 tors. eta vs tors. theta energy: -141.157 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: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1819.864817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.864817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.325336 (E_RNA) where: Base-Base interactions energy: -1188.919 where: short stacking energy: -514.132 Base-Backbone interact. energy: 0.155 local terms energy: -654.561068 where: bonds (distance) C4'-P energy: -137.973 bonds (distance) P-C4' energy: -141.142 flat angles C4'-P-C4' energy: -155.859 flat angles P-C4'-P energy: -96.430 tors. eta vs tors. theta energy: -123.157 Dist. restrs. and SS energy: 23.461 (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: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1747.256056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.256056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.152955 (E_RNA) where: Base-Base interactions energy: -1191.290 where: short stacking energy: -494.596 Base-Backbone interact. energy: 3.175 local terms energy: -576.038368 where: bonds (distance) C4'-P energy: -124.893 bonds (distance) P-C4' energy: -140.836 flat angles C4'-P-C4' energy: -116.170 flat angles P-C4'-P energy: -71.153 tors. eta vs tors. theta energy: -122.987 Dist. restrs. and SS energy: 16.897 (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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1720.977660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.977660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.620255 (E_RNA) where: Base-Base interactions energy: -1185.278 where: short stacking energy: -501.460 Base-Backbone interact. energy: -0.054 local terms energy: -553.288672 where: bonds (distance) C4'-P energy: -111.905 bonds (distance) P-C4' energy: -120.051 flat angles C4'-P-C4' energy: -128.101 flat angles P-C4'-P energy: -73.502 tors. eta vs tors. theta energy: -119.730 Dist. restrs. and SS energy: 17.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2454.813883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.813883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.671739 (E_RNA) where: Base-Base interactions energy: -1644.577 where: short stacking energy: -745.616 Base-Backbone interact. energy: -1.875 local terms energy: -812.220519 where: bonds (distance) C4'-P energy: -163.655 bonds (distance) P-C4' energy: -166.366 flat angles C4'-P-C4' energy: -172.012 flat angles P-C4'-P energy: -116.241 tors. eta vs tors. theta energy: -193.947 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -2315.671331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.671331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.163627 (E_RNA) where: Base-Base interactions energy: -1545.478 where: short stacking energy: -699.717 Base-Backbone interact. energy: -4.581 local terms energy: -785.104483 where: bonds (distance) C4'-P energy: -163.491 bonds (distance) P-C4' energy: -147.740 flat angles C4'-P-C4' energy: -169.270 flat angles P-C4'-P energy: -108.278 tors. eta vs tors. theta energy: -196.325 Dist. restrs. and SS energy: 19.492 (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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -2155.315983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.315983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.714916 (E_RNA) where: Base-Base interactions energy: -1397.244 where: short stacking energy: -659.293 Base-Backbone interact. energy: -0.979 local terms energy: -790.491403 where: bonds (distance) C4'-P energy: -150.888 bonds (distance) P-C4' energy: -151.277 flat angles C4'-P-C4' energy: -185.902 flat angles P-C4'-P energy: -106.336 tors. eta vs tors. theta energy: -196.089 Dist. restrs. and SS energy: 33.399 (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: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -2246.985290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.985290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.053931 (E_RNA) where: Base-Base interactions energy: -1519.977 where: short stacking energy: -672.029 Base-Backbone interact. energy: 1.243 local terms energy: -733.320596 where: bonds (distance) C4'-P energy: -152.456 bonds (distance) P-C4' energy: -140.468 flat angles C4'-P-C4' energy: -160.037 flat angles P-C4'-P energy: -97.182 tors. eta vs tors. theta energy: -183.177 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -2064.316206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.316206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.855254 (E_RNA) where: Base-Base interactions energy: -1379.090 where: short stacking energy: -606.663 Base-Backbone interact. energy: -0.456 local terms energy: -692.308855 where: bonds (distance) C4'-P energy: -140.398 bonds (distance) P-C4' energy: -149.485 flat angles C4'-P-C4' energy: -157.223 flat angles P-C4'-P energy: -88.881 tors. eta vs tors. theta energy: -156.322 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -2116.429184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.429184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.732305 (E_RNA) where: Base-Base interactions energy: -1415.883 where: short stacking energy: -621.638 Base-Backbone interact. energy: 0.454 local terms energy: -705.303460 where: bonds (distance) C4'-P energy: -142.842 bonds (distance) P-C4' energy: -136.375 flat angles C4'-P-C4' energy: -167.126 flat angles P-C4'-P energy: -87.293 tors. eta vs tors. theta energy: -171.667 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1810.204064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.204064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.358435 (E_RNA) where: Base-Base interactions energy: -1195.629 where: short stacking energy: -515.250 Base-Backbone interact. energy: -1.836 local terms energy: -651.892890 where: bonds (distance) C4'-P energy: -125.207 bonds (distance) P-C4' energy: -147.162 flat angles C4'-P-C4' energy: -147.508 flat angles P-C4'-P energy: -92.801 tors. eta vs tors. theta energy: -139.215 Dist. restrs. and SS energy: 39.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1808.028761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.028761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.541732 (E_RNA) where: Base-Base interactions energy: -1183.205 where: short stacking energy: -510.258 Base-Backbone interact. energy: 3.323 local terms energy: -641.659711 where: bonds (distance) C4'-P energy: -131.496 bonds (distance) P-C4' energy: -125.806 flat angles C4'-P-C4' energy: -150.566 flat angles P-C4'-P energy: -96.823 tors. eta vs tors. theta energy: -136.968 Dist. restrs. and SS energy: 13.513 (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: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1750.003167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.003167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.758213 (E_RNA) where: Base-Base interactions energy: -1204.016 where: short stacking energy: -490.175 Base-Backbone interact. energy: 0.078 local terms energy: -551.820161 where: bonds (distance) C4'-P energy: -113.521 bonds (distance) P-C4' energy: -130.513 flat angles C4'-P-C4' energy: -125.761 flat angles P-C4'-P energy: -81.540 tors. eta vs tors. theta energy: -100.484 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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1714.534582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.534582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.695539 (E_RNA) where: Base-Base interactions energy: -1152.497 where: short stacking energy: -502.378 Base-Backbone interact. energy: -2.307 local terms energy: -578.890695 where: bonds (distance) C4'-P energy: -106.328 bonds (distance) P-C4' energy: -133.819 flat angles C4'-P-C4' energy: -128.442 flat angles P-C4'-P energy: -89.070 tors. eta vs tors. theta energy: -121.232 Dist. restrs. and SS energy: 19.161 (S_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: 14 Temperature: 0.900000 Total energy: -2449.840225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.840225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.407013 (E_RNA) where: Base-Base interactions energy: -1639.204 where: short stacking energy: -754.883 Base-Backbone interact. energy: -5.166 local terms energy: -808.037295 where: bonds (distance) C4'-P energy: -164.231 bonds (distance) P-C4' energy: -150.450 flat angles C4'-P-C4' energy: -171.108 flat angles P-C4'-P energy: -119.869 tors. eta vs tors. theta energy: -202.379 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: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -2323.005902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.005902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.003255 (E_RNA) where: Base-Base interactions energy: -1530.246 where: short stacking energy: -704.979 Base-Backbone interact. energy: -3.325 local terms energy: -810.433068 where: bonds (distance) C4'-P energy: -149.824 bonds (distance) P-C4' energy: -163.460 flat angles C4'-P-C4' energy: -171.758 flat angles P-C4'-P energy: -119.104 tors. eta vs tors. theta energy: -206.287 Dist. restrs. and SS energy: 20.997 (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: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -2265.468356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.468356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.849556 (E_RNA) where: Base-Base interactions energy: -1505.640 where: short stacking energy: -657.007 Base-Backbone interact. energy: 2.142 local terms energy: -769.351534 where: bonds (distance) C4'-P energy: -153.167 bonds (distance) P-C4' energy: -176.034 flat angles C4'-P-C4' energy: -153.245 flat angles P-C4'-P energy: -115.353 tors. eta vs tors. theta energy: -171.552 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -2085.226247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.226247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.410405 (E_RNA) where: Base-Base interactions energy: -1382.088 where: short stacking energy: -632.149 Base-Backbone interact. energy: -1.530 local terms energy: -731.792759 where: bonds (distance) C4'-P energy: -137.682 bonds (distance) P-C4' energy: -145.199 flat angles C4'-P-C4' energy: -158.914 flat angles P-C4'-P energy: -106.716 tors. eta vs tors. theta energy: -183.282 Dist. restrs. and SS energy: 30.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -2151.869076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.869076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.675416 (E_RNA) where: Base-Base interactions energy: -1455.687 where: short stacking energy: -614.709 Base-Backbone interact. energy: 0.011 local terms energy: -697.999108 where: bonds (distance) C4'-P energy: -126.258 bonds (distance) P-C4' energy: -153.912 flat angles C4'-P-C4' energy: -165.746 flat angles P-C4'-P energy: -97.743 tors. eta vs tors. theta energy: -154.340 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: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -2018.480481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.480481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.427604 (E_RNA) where: Base-Base interactions energy: -1353.398 where: short stacking energy: -612.292 Base-Backbone interact. energy: 1.226 local terms energy: -686.255233 where: bonds (distance) C4'-P energy: -127.310 bonds (distance) P-C4' energy: -149.711 flat angles C4'-P-C4' energy: -174.308 flat angles P-C4'-P energy: -89.246 tors. eta vs tors. theta energy: -145.680 Dist. restrs. and SS energy: 19.947 (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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1902.912621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.912621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.508592 (E_RNA) where: Base-Base interactions energy: -1257.541 where: short stacking energy: -543.439 Base-Backbone interact. energy: -0.714 local terms energy: -660.253012 where: bonds (distance) C4'-P energy: -144.307 bonds (distance) P-C4' energy: -140.829 flat angles C4'-P-C4' energy: -146.524 flat angles P-C4'-P energy: -92.456 tors. eta vs tors. theta energy: -136.136 Dist. restrs. and SS energy: 15.596 (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: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1713.308356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.308356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.303087 (E_RNA) where: Base-Base interactions energy: -1136.321 where: short stacking energy: -510.741 Base-Backbone interact. energy: 0.955 local terms energy: -624.937140 where: bonds (distance) C4'-P energy: -125.526 bonds (distance) P-C4' energy: -130.555 flat angles C4'-P-C4' energy: -145.019 flat angles P-C4'-P energy: -102.506 tors. eta vs tors. theta energy: -121.332 Dist. restrs. and SS energy: 46.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1787.316000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.316000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.368593 (E_RNA) where: Base-Base interactions energy: -1208.692 where: short stacking energy: -526.971 Base-Backbone interact. energy: 0.442 local terms energy: -589.118702 where: bonds (distance) C4'-P energy: -110.405 bonds (distance) P-C4' energy: -129.509 flat angles C4'-P-C4' energy: -129.475 flat angles P-C4'-P energy: -87.589 tors. eta vs tors. theta energy: -132.141 Dist. restrs. and SS energy: 10.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1701.737731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.737731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.954087 (E_RNA) where: Base-Base interactions energy: -1179.527 where: short stacking energy: -488.517 Base-Backbone interact. energy: 2.180 local terms energy: -548.606634 where: bonds (distance) C4'-P energy: -116.885 bonds (distance) P-C4' energy: -127.638 flat angles C4'-P-C4' energy: -127.463 flat angles P-C4'-P energy: -71.210 tors. eta vs tors. theta energy: -105.409 Dist. restrs. and SS energy: 24.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2449.849568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.849568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.499811 (E_RNA) where: Base-Base interactions energy: -1629.509 where: short stacking energy: -729.759 Base-Backbone interact. energy: -0.881 local terms energy: -822.110025 where: bonds (distance) C4'-P energy: -159.330 bonds (distance) P-C4' energy: -164.269 flat angles C4'-P-C4' energy: -170.344 flat angles P-C4'-P energy: -126.509 tors. eta vs tors. theta energy: -201.658 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: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -2415.595156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.595156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.190828 (E_RNA) where: Base-Base interactions energy: -1615.028 where: short stacking energy: -680.177 Base-Backbone interact. energy: -4.709 local terms energy: -810.453792 where: bonds (distance) C4'-P energy: -143.942 bonds (distance) P-C4' energy: -167.884 flat angles C4'-P-C4' energy: -183.080 flat angles P-C4'-P energy: -114.486 tors. eta vs tors. theta energy: -201.062 Dist. restrs. and SS energy: 14.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -2326.907231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.907231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.423022 (E_RNA) where: Base-Base interactions energy: -1563.919 where: short stacking energy: -675.999 Base-Backbone interact. energy: -3.831 local terms energy: -763.673104 where: bonds (distance) C4'-P energy: -151.004 bonds (distance) P-C4' energy: -162.803 flat angles C4'-P-C4' energy: -166.085 flat angles P-C4'-P energy: -102.391 tors. eta vs tors. theta energy: -181.390 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -2274.438793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.438793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.536824 (E_RNA) where: Base-Base interactions energy: -1537.748 where: short stacking energy: -686.625 Base-Backbone interact. energy: -2.127 local terms energy: -739.661851 where: bonds (distance) C4'-P energy: -131.888 bonds (distance) P-C4' energy: -157.946 flat angles C4'-P-C4' energy: -147.041 flat angles P-C4'-P energy: -116.357 tors. eta vs tors. theta energy: -186.430 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: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1952.391059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.391059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.965793 (E_RNA) where: Base-Base interactions energy: -1306.279 where: short stacking energy: -591.050 Base-Backbone interact. energy: 1.278 local terms energy: -684.964637 where: bonds (distance) C4'-P energy: -140.418 bonds (distance) P-C4' energy: -136.675 flat angles C4'-P-C4' energy: -163.702 flat angles P-C4'-P energy: -101.650 tors. eta vs tors. theta energy: -142.519 Dist. restrs. and SS energy: 37.575 (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: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -2011.488385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.488385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.312412 (E_RNA) where: Base-Base interactions energy: -1394.245 where: short stacking energy: -582.623 Base-Backbone interact. energy: -2.688 local terms energy: -630.379193 where: bonds (distance) C4'-P energy: -134.684 bonds (distance) P-C4' energy: -145.751 flat angles C4'-P-C4' energy: -130.284 flat angles P-C4'-P energy: -81.999 tors. eta vs tors. theta energy: -137.661 Dist. restrs. and SS energy: 15.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -2025.864148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.864148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.307471 (E_RNA) where: Base-Base interactions energy: -1385.282 where: short stacking energy: -603.072 Base-Backbone interact. energy: -2.460 local terms energy: -641.565368 where: bonds (distance) C4'-P energy: -120.289 bonds (distance) P-C4' energy: -118.507 flat angles C4'-P-C4' energy: -155.807 flat angles P-C4'-P energy: -89.945 tors. eta vs tors. theta energy: -157.018 Dist. restrs. and SS energy: 3.443 (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: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1934.711739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.711739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.134482 (E_RNA) where: Base-Base interactions energy: -1288.367 where: short stacking energy: -548.779 Base-Backbone interact. energy: 1.951 local terms energy: -653.718259 where: bonds (distance) C4'-P energy: -116.515 bonds (distance) P-C4' energy: -141.490 flat angles C4'-P-C4' energy: -158.448 flat angles P-C4'-P energy: -89.127 tors. eta vs tors. theta energy: -148.138 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1618.259534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.259534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.691511 (E_RNA) where: Base-Base interactions energy: -1104.740 where: short stacking energy: -468.033 Base-Backbone interact. energy: -3.739 local terms energy: -549.213066 where: bonds (distance) C4'-P energy: -98.927 bonds (distance) P-C4' energy: -127.533 flat angles C4'-P-C4' energy: -122.915 flat angles P-C4'-P energy: -78.236 tors. eta vs tors. theta energy: -121.602 Dist. restrs. and SS energy: 39.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1734.931005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.931005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.586476 (E_RNA) where: Base-Base interactions energy: -1218.671 where: short stacking energy: -490.221 Base-Backbone interact. energy: -2.888 local terms energy: -524.026734 where: bonds (distance) C4'-P energy: -112.966 bonds (distance) P-C4' energy: -117.761 flat angles C4'-P-C4' energy: -115.741 flat angles P-C4'-P energy: -69.807 tors. eta vs tors. theta energy: -107.752 Dist. restrs. and SS energy: 10.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2492.716898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.716898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.646854 (E_RNA) where: Base-Base interactions energy: -1673.243 where: short stacking energy: -756.006 Base-Backbone interact. energy: -0.829 local terms energy: -821.575293 where: bonds (distance) C4'-P energy: -150.359 bonds (distance) P-C4' energy: -165.344 flat angles C4'-P-C4' energy: -183.464 flat angles P-C4'-P energy: -112.549 tors. eta vs tors. theta energy: -209.859 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: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -2418.826672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.826672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.946496 (E_RNA) where: Base-Base interactions energy: -1609.998 where: short stacking energy: -712.628 Base-Backbone interact. energy: -0.881 local terms energy: -819.067690 where: bonds (distance) C4'-P energy: -169.118 bonds (distance) P-C4' energy: -162.535 flat angles C4'-P-C4' energy: -176.238 flat angles P-C4'-P energy: -118.484 tors. eta vs tors. theta energy: -192.694 Dist. restrs. and SS energy: 11.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -2344.964113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.964113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.227960 (E_RNA) where: Base-Base interactions energy: -1575.270 where: short stacking energy: -686.009 Base-Backbone interact. energy: -3.274 local terms energy: -770.683756 where: bonds (distance) C4'-P energy: -156.258 bonds (distance) P-C4' energy: -160.684 flat angles C4'-P-C4' energy: -161.598 flat angles P-C4'-P energy: -106.125 tors. eta vs tors. theta energy: -186.020 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -2276.722972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.722972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.293795 (E_RNA) where: Base-Base interactions energy: -1525.205 where: short stacking energy: -670.258 Base-Backbone interact. energy: 4.654 local terms energy: -759.742983 where: bonds (distance) C4'-P energy: -147.746 bonds (distance) P-C4' energy: -148.859 flat angles C4'-P-C4' energy: -172.942 flat angles P-C4'-P energy: -105.602 tors. eta vs tors. theta energy: -184.594 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -2071.775195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.775195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.182833 (E_RNA) where: Base-Base interactions energy: -1415.666 where: short stacking energy: -622.631 Base-Backbone interact. energy: 11.162 local terms energy: -677.678910 where: bonds (distance) C4'-P energy: -152.843 bonds (distance) P-C4' energy: -133.940 flat angles C4'-P-C4' energy: -150.010 flat angles P-C4'-P energy: -96.076 tors. eta vs tors. theta energy: -144.810 Dist. restrs. and SS energy: 10.408 (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: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1903.837407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.837407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.042911 (E_RNA) where: Base-Base interactions energy: -1257.251 where: short stacking energy: -604.912 Base-Backbone interact. energy: 0.378 local terms energy: -674.169260 where: bonds (distance) C4'-P energy: -131.784 bonds (distance) P-C4' energy: -137.416 flat angles C4'-P-C4' energy: -152.728 flat angles P-C4'-P energy: -91.806 tors. eta vs tors. theta energy: -160.435 Dist. restrs. and SS energy: 27.206 (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: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -2046.335158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.335158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.813662 (E_RNA) where: Base-Base interactions energy: -1384.540 where: short stacking energy: -625.700 Base-Backbone interact. energy: -3.902 local terms energy: -662.371628 where: bonds (distance) C4'-P energy: -134.153 bonds (distance) P-C4' energy: -135.970 flat angles C4'-P-C4' energy: -148.551 flat angles P-C4'-P energy: -89.578 tors. eta vs tors. theta energy: -154.119 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1927.613533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.613533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.505281 (E_RNA) where: Base-Base interactions energy: -1296.924 where: short stacking energy: -551.888 Base-Backbone interact. energy: 5.759 local terms energy: -644.340341 where: bonds (distance) C4'-P energy: -141.084 bonds (distance) P-C4' energy: -122.343 flat angles C4'-P-C4' energy: -146.983 flat angles P-C4'-P energy: -92.306 tors. eta vs tors. theta energy: -141.624 Dist. restrs. and SS energy: 7.892 (S_DIST_RNA) chem. 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: -1815.173123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.173123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.437540 (E_RNA) where: Base-Base interactions energy: -1260.238 where: short stacking energy: -557.790 Base-Backbone interact. energy: 10.198 local terms energy: -577.397799 where: bonds (distance) C4'-P energy: -137.859 bonds (distance) P-C4' energy: -118.092 flat angles C4'-P-C4' energy: -116.117 flat angles P-C4'-P energy: -75.867 tors. eta vs tors. theta energy: -129.463 Dist. restrs. and SS energy: 12.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1593.440044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.440044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.737073 (E_RNA) where: Base-Base interactions energy: -1027.587 where: short stacking energy: -456.552 Base-Backbone interact. energy: 1.171 local terms energy: -597.321106 where: bonds (distance) C4'-P energy: -132.908 bonds (distance) P-C4' energy: -145.534 flat angles C4'-P-C4' energy: -146.007 flat angles P-C4'-P energy: -83.772 tors. eta vs tors. theta energy: -89.100 Dist. restrs. and SS energy: 30.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2585.483946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.483946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.626264 (E_RNA) where: Base-Base interactions energy: -1730.783 where: short stacking energy: -753.623 Base-Backbone interact. energy: 1.464 local terms energy: -858.307186 where: bonds (distance) C4'-P energy: -154.963 bonds (distance) P-C4' energy: -178.680 flat angles C4'-P-C4' energy: -181.204 flat angles P-C4'-P energy: -135.069 tors. eta vs tors. theta energy: -208.391 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2437.245803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.245803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.405351 (E_RNA) where: Base-Base interactions energy: -1654.222 where: short stacking energy: -727.164 Base-Backbone interact. energy: -0.764 local terms energy: -801.419753 where: bonds (distance) C4'-P energy: -140.380 bonds (distance) P-C4' energy: -163.917 flat angles C4'-P-C4' energy: -173.977 flat angles P-C4'-P energy: -116.967 tors. eta vs tors. theta energy: -206.178 Dist. restrs. and SS energy: 19.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -2343.543192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.543192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.824679 (E_RNA) where: Base-Base interactions energy: -1565.798 where: short stacking energy: -723.361 Base-Backbone interact. energy: -4.222 local terms energy: -778.805502 where: bonds (distance) C4'-P energy: -150.868 bonds (distance) P-C4' energy: -143.545 flat angles C4'-P-C4' energy: -178.922 flat angles P-C4'-P energy: -120.052 tors. eta vs tors. theta energy: -185.418 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: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -2302.541968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.541968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.225240 (E_RNA) where: Base-Base interactions energy: -1555.637 where: short stacking energy: -660.083 Base-Backbone interact. energy: 2.459 local terms energy: -754.047239 where: bonds (distance) C4'-P energy: -149.343 bonds (distance) P-C4' energy: -140.965 flat angles C4'-P-C4' energy: -163.582 flat angles P-C4'-P energy: -112.654 tors. eta vs tors. theta energy: -187.504 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -2059.558714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.558714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.135359 (E_RNA) where: Base-Base interactions energy: -1366.217 where: short stacking energy: -600.613 Base-Backbone interact. energy: 9.187 local terms energy: -709.105176 where: bonds (distance) C4'-P energy: -150.410 bonds (distance) P-C4' energy: -133.403 flat angles C4'-P-C4' energy: -159.793 flat angles P-C4'-P energy: -106.270 tors. eta vs tors. theta energy: -159.229 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -2146.034555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.034555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.954133 (E_RNA) where: Base-Base interactions energy: -1454.510 where: short stacking energy: -625.723 Base-Backbone interact. energy: -2.818 local terms energy: -692.625964 where: bonds (distance) C4'-P energy: -140.271 bonds (distance) P-C4' energy: -128.376 flat angles C4'-P-C4' energy: -158.725 flat angles P-C4'-P energy: -104.680 tors. eta vs tors. theta energy: -160.575 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: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1846.941295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.941295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.653476 (E_RNA) where: Base-Base interactions energy: -1208.800 where: short stacking energy: -518.730 Base-Backbone interact. energy: 0.576 local terms energy: -661.429627 where: bonds (distance) C4'-P energy: -132.892 bonds (distance) P-C4' energy: -124.276 flat angles C4'-P-C4' energy: -159.709 flat angles P-C4'-P energy: -107.829 tors. eta vs tors. theta energy: -136.723 Dist. restrs. and SS energy: 22.712 (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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1970.939957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.939957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.831967 (E_RNA) where: Base-Base interactions energy: -1366.351 where: short stacking energy: -568.498 Base-Backbone interact. energy: 3.985 local terms energy: -611.465797 where: bonds (distance) C4'-P energy: -105.588 bonds (distance) P-C4' energy: -136.488 flat angles C4'-P-C4' energy: -154.763 flat angles P-C4'-P energy: -80.638 tors. eta vs tors. theta energy: -133.989 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1800.405605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.405605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.669439 (E_RNA) where: Base-Base interactions energy: -1190.832 where: short stacking energy: -496.012 Base-Backbone interact. energy: -0.961 local terms energy: -624.876777 where: bonds (distance) C4'-P energy: -128.825 bonds (distance) P-C4' energy: -136.768 flat angles C4'-P-C4' energy: -157.957 flat angles P-C4'-P energy: -87.215 tors. eta vs tors. theta energy: -114.112 Dist. restrs. and SS energy: 16.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1619.063034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.063034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.950157 (E_RNA) where: Base-Base interactions energy: -1080.982 where: short stacking energy: -446.333 Base-Backbone interact. energy: -3.006 local terms energy: -567.962179 where: bonds (distance) C4'-P energy: -131.926 bonds (distance) P-C4' energy: -113.875 flat angles C4'-P-C4' energy: -132.760 flat angles P-C4'-P energy: -101.279 tors. eta vs tors. theta energy: -88.122 Dist. restrs. and SS energy: 32.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2603.851687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.851687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.506083 (E_RNA) where: Base-Base interactions energy: -1764.786 where: short stacking energy: -781.898 Base-Backbone interact. energy: -1.258 local terms energy: -840.462122 where: bonds (distance) C4'-P energy: -157.202 bonds (distance) P-C4' energy: -152.840 flat angles C4'-P-C4' energy: -184.100 flat angles P-C4'-P energy: -118.565 tors. eta vs tors. theta energy: -227.755 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: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2408.720084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.720084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.381056 (E_RNA) where: Base-Base interactions energy: -1600.890 where: short stacking energy: -689.933 Base-Backbone interact. energy: -1.859 local terms energy: -821.632468 where: bonds (distance) C4'-P energy: -155.013 bonds (distance) P-C4' energy: -167.216 flat angles C4'-P-C4' energy: -171.638 flat angles P-C4'-P energy: -129.161 tors. eta vs tors. theta energy: -198.604 Dist. restrs. and SS energy: 15.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -2340.915303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.915303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.958066 (E_RNA) where: Base-Base interactions energy: -1559.905 where: short stacking energy: -686.581 Base-Backbone interact. energy: -1.417 local terms energy: -785.636487 where: bonds (distance) C4'-P energy: -156.068 bonds (distance) P-C4' energy: -170.954 flat angles C4'-P-C4' energy: -157.506 flat angles P-C4'-P energy: -108.653 tors. eta vs tors. theta energy: -192.455 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -2316.036321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.036321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.785836 (E_RNA) where: Base-Base interactions energy: -1560.369 where: short stacking energy: -657.830 Base-Backbone interact. energy: -2.170 local terms energy: -757.246963 where: bonds (distance) C4'-P energy: -157.171 bonds (distance) P-C4' energy: -146.741 flat angles C4'-P-C4' energy: -168.483 flat angles P-C4'-P energy: -104.870 tors. eta vs tors. theta energy: -179.983 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -2201.084508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.084508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.108303 (E_RNA) where: Base-Base interactions energy: -1499.821 where: short stacking energy: -652.222 Base-Backbone interact. energy: -2.340 local terms energy: -701.946939 where: bonds (distance) C4'-P energy: -154.448 bonds (distance) P-C4' energy: -140.037 flat angles C4'-P-C4' energy: -150.187 flat angles P-C4'-P energy: -85.837 tors. eta vs tors. theta energy: -171.438 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: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1992.974200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.974200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.253212 (E_RNA) where: Base-Base interactions energy: -1337.833 where: short stacking energy: -578.845 Base-Backbone interact. energy: 5.860 local terms energy: -667.280105 where: bonds (distance) C4'-P energy: -145.477 bonds (distance) P-C4' energy: -133.712 flat angles C4'-P-C4' energy: -144.113 flat angles P-C4'-P energy: -92.379 tors. eta vs tors. theta energy: -151.599 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -2082.354901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.354901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.652154 (E_RNA) where: Base-Base interactions energy: -1400.033 where: short stacking energy: -598.352 Base-Backbone interact. energy: -0.154 local terms energy: -684.465162 where: bonds (distance) C4'-P energy: -142.032 bonds (distance) P-C4' energy: -146.972 flat angles C4'-P-C4' energy: -170.227 flat angles P-C4'-P energy: -84.813 tors. eta vs tors. theta energy: -140.422 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1761.643806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.643806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.367686 (E_RNA) where: Base-Base interactions energy: -1168.509 where: short stacking energy: -507.860 Base-Backbone interact. energy: -4.652 local terms energy: -615.205897 where: bonds (distance) C4'-P energy: -94.436 bonds (distance) P-C4' energy: -154.526 flat angles C4'-P-C4' energy: -149.538 flat angles P-C4'-P energy: -72.889 tors. eta vs tors. theta energy: -143.816 Dist. restrs. and SS energy: 26.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1878.979697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.979697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.001648 (E_RNA) where: Base-Base interactions energy: -1260.916 where: short stacking energy: -535.729 Base-Backbone interact. energy: -2.516 local terms energy: -626.569362 where: bonds (distance) C4'-P energy: -126.300 bonds (distance) P-C4' energy: -145.698 flat angles C4'-P-C4' energy: -137.195 flat angles P-C4'-P energy: -90.645 tors. eta vs tors. theta energy: -126.730 Dist. restrs. and SS energy: 11.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1698.504002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.504002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.683269 (E_RNA) where: Base-Base interactions energy: -1145.939 where: short stacking energy: -495.345 Base-Backbone interact. energy: 0.804 local terms energy: -565.548421 where: bonds (distance) C4'-P energy: -118.784 bonds (distance) P-C4' energy: -110.279 flat angles C4'-P-C4' energy: -125.936 flat angles P-C4'-P energy: -84.050 tors. eta vs tors. theta energy: -126.499 Dist. restrs. and SS energy: 12.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2596.069970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.069970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.197895 (E_RNA) where: Base-Base interactions energy: -1734.708 where: short stacking energy: -744.163 Base-Backbone interact. energy: -4.324 local terms energy: -859.165405 where: bonds (distance) C4'-P energy: -170.722 bonds (distance) P-C4' energy: -169.335 flat angles C4'-P-C4' energy: -187.868 flat angles P-C4'-P energy: -118.874 tors. eta vs tors. theta energy: -212.366 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: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2432.607379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.607379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.273804 (E_RNA) where: Base-Base interactions energy: -1650.146 where: short stacking energy: -708.989 Base-Backbone interact. energy: -1.734 local terms energy: -793.393605 where: bonds (distance) C4'-P energy: -145.857 bonds (distance) P-C4' energy: -159.262 flat angles C4'-P-C4' energy: -177.385 flat angles P-C4'-P energy: -111.485 tors. eta vs tors. theta energy: -199.405 Dist. restrs. and SS energy: 12.666 (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: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -2353.494961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.494961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.197710 (E_RNA) where: Base-Base interactions energy: -1572.677 where: short stacking energy: -672.728 Base-Backbone interact. energy: 0.510 local terms energy: -786.030670 where: bonds (distance) C4'-P energy: -147.766 bonds (distance) P-C4' energy: -157.889 flat angles C4'-P-C4' energy: -184.709 flat angles P-C4'-P energy: -112.097 tors. eta vs tors. theta energy: -183.570 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -2297.535249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.535249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.460452 (E_RNA) where: Base-Base interactions energy: -1558.417 where: short stacking energy: -680.423 Base-Backbone interact. energy: -0.991 local terms energy: -740.052655 where: bonds (distance) C4'-P energy: -155.096 bonds (distance) P-C4' energy: -134.592 flat angles C4'-P-C4' energy: -175.247 flat angles P-C4'-P energy: -85.103 tors. eta vs tors. theta energy: -190.014 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -2228.649603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.649603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.343207 (E_RNA) where: Base-Base interactions energy: -1490.944 where: short stacking energy: -658.788 Base-Backbone interact. energy: 0.707 local terms energy: -741.106338 where: bonds (distance) C4'-P energy: -148.826 bonds (distance) P-C4' energy: -149.043 flat angles C4'-P-C4' energy: -172.815 flat angles P-C4'-P energy: -97.340 tors. eta vs tors. theta energy: -173.082 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: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -2031.274315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.274315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.158022 (E_RNA) where: Base-Base interactions energy: -1363.899 where: short stacking energy: -559.224 Base-Backbone interact. energy: 2.695 local terms energy: -674.954152 where: bonds (distance) C4'-P energy: -147.928 bonds (distance) P-C4' energy: -141.512 flat angles C4'-P-C4' energy: -156.083 flat angles P-C4'-P energy: -93.291 tors. eta vs tors. theta energy: -136.141 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -2068.028902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.028902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.936312 (E_RNA) where: Base-Base interactions energy: -1400.951 where: short stacking energy: -614.463 Base-Backbone interact. energy: -1.943 local terms energy: -668.041979 where: bonds (distance) C4'-P energy: -112.101 bonds (distance) P-C4' energy: -117.264 flat angles C4'-P-C4' energy: -153.694 flat angles P-C4'-P energy: -114.615 tors. eta vs tors. theta energy: -170.368 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1929.579938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.579938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.632139 (E_RNA) where: Base-Base interactions energy: -1287.188 where: short stacking energy: -538.436 Base-Backbone interact. energy: -1.740 local terms energy: -642.703550 where: bonds (distance) C4'-P energy: -122.972 bonds (distance) P-C4' energy: -151.420 flat angles C4'-P-C4' energy: -141.800 flat angles P-C4'-P energy: -83.579 tors. eta vs tors. theta energy: -142.932 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: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1662.978109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.978109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.317369 (E_RNA) where: Base-Base interactions energy: -1114.943 where: short stacking energy: -484.026 Base-Backbone interact. energy: 2.871 local terms energy: -573.245037 where: bonds (distance) C4'-P energy: -116.110 bonds (distance) P-C4' energy: -124.537 flat angles C4'-P-C4' energy: -133.483 flat angles P-C4'-P energy: -73.627 tors. eta vs tors. theta energy: -125.487 Dist. restrs. and SS energy: 22.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1771.207728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.207728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.422221 (E_RNA) where: Base-Base interactions energy: -1174.935 where: short stacking energy: -448.854 Base-Backbone interact. energy: 1.259 local terms energy: -604.745856 where: bonds (distance) C4'-P energy: -121.744 bonds (distance) P-C4' energy: -150.862 flat angles C4'-P-C4' energy: -144.069 flat angles P-C4'-P energy: -95.691 tors. eta vs tors. theta energy: -92.379 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2641.694768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.694768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.179311 (E_RNA) where: Base-Base interactions energy: -1796.363 where: short stacking energy: -788.834 Base-Backbone interact. energy: -5.208 local terms energy: -841.608190 where: bonds (distance) C4'-P energy: -176.325 bonds (distance) P-C4' energy: -166.113 flat angles C4'-P-C4' energy: -172.294 flat angles P-C4'-P energy: -121.895 tors. eta vs tors. theta energy: -204.981 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2430.490009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.490009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.865833 (E_RNA) where: Base-Base interactions energy: -1619.839 where: short stacking energy: -705.359 Base-Backbone interact. energy: 0.251 local terms energy: -819.277655 where: bonds (distance) C4'-P energy: -168.861 bonds (distance) P-C4' energy: -153.332 flat angles C4'-P-C4' energy: -174.934 flat angles P-C4'-P energy: -118.554 tors. eta vs tors. theta energy: -203.597 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -2348.631180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.631180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.099347 (E_RNA) where: Base-Base interactions energy: -1588.380 where: short stacking energy: -686.615 Base-Backbone interact. energy: 1.005 local terms energy: -762.723503 where: bonds (distance) C4'-P energy: -146.956 bonds (distance) P-C4' energy: -139.494 flat angles C4'-P-C4' energy: -177.567 flat angles P-C4'-P energy: -122.413 tors. eta vs tors. theta energy: -176.294 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -2310.557848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.557848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.556557 (E_RNA) where: Base-Base interactions energy: -1546.947 where: short stacking energy: -672.182 Base-Backbone interact. energy: 6.047 local terms energy: -773.656698 where: bonds (distance) C4'-P energy: -146.165 bonds (distance) P-C4' energy: -168.225 flat angles C4'-P-C4' energy: -162.763 flat angles P-C4'-P energy: -109.449 tors. eta vs tors. theta energy: -187.055 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: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -2197.447144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.447144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.083877 (E_RNA) where: Base-Base interactions energy: -1476.254 where: short stacking energy: -646.352 Base-Backbone interact. energy: -4.518 local terms energy: -722.312046 where: bonds (distance) C4'-P energy: -152.844 bonds (distance) P-C4' energy: -128.870 flat angles C4'-P-C4' energy: -171.443 flat angles P-C4'-P energy: -88.118 tors. eta vs tors. theta energy: -181.037 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: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -2055.956594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.956594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.512269 (E_RNA) where: Base-Base interactions energy: -1403.943 where: short stacking energy: -589.607 Base-Backbone interact. energy: -0.234 local terms energy: -659.335341 where: bonds (distance) C4'-P energy: -132.391 bonds (distance) P-C4' energy: -135.041 flat angles C4'-P-C4' energy: -131.966 flat angles P-C4'-P energy: -103.463 tors. eta vs tors. theta energy: -156.475 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: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -2070.850666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.850666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.220590 (E_RNA) where: Base-Base interactions energy: -1428.329 where: short stacking energy: -616.035 Base-Backbone interact. energy: -1.262 local terms energy: -643.629881 where: bonds (distance) C4'-P energy: -119.588 bonds (distance) P-C4' energy: -133.615 flat angles C4'-P-C4' energy: -137.023 flat angles P-C4'-P energy: -90.713 tors. eta vs tors. theta energy: -162.690 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1964.275816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.275816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.194072 (E_RNA) where: Base-Base interactions energy: -1318.287 where: short stacking energy: -547.364 Base-Backbone interact. energy: 0.405 local terms energy: -651.311870 where: bonds (distance) C4'-P energy: -133.619 bonds (distance) P-C4' energy: -138.281 flat angles C4'-P-C4' energy: -137.527 flat angles P-C4'-P energy: -102.678 tors. eta vs tors. theta energy: -139.207 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1873.302429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.302429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.757585 (E_RNA) where: Base-Base interactions energy: -1257.044 where: short stacking energy: -559.697 Base-Backbone interact. energy: 1.122 local terms energy: -625.835246 where: bonds (distance) C4'-P energy: -125.637 bonds (distance) P-C4' energy: -145.188 flat angles C4'-P-C4' energy: -136.480 flat angles P-C4'-P energy: -84.214 tors. eta vs tors. theta energy: -134.317 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1653.564254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.564254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.473607 (E_RNA) where: Base-Base interactions energy: -1102.028 where: short stacking energy: -453.705 Base-Backbone interact. energy: -0.282 local terms energy: -568.164127 where: bonds (distance) C4'-P energy: -118.311 bonds (distance) P-C4' energy: -133.865 flat angles C4'-P-C4' energy: -131.812 flat angles P-C4'-P energy: -77.050 tors. eta vs tors. theta energy: -107.126 Dist. restrs. and SS energy: 16.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2620.763821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.763821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.910479 (E_RNA) where: Base-Base interactions energy: -1767.323 where: short stacking energy: -789.878 Base-Backbone interact. energy: -0.074 local terms energy: -855.513167 where: bonds (distance) C4'-P energy: -163.969 bonds (distance) P-C4' energy: -154.930 flat angles C4'-P-C4' energy: -196.790 flat angles P-C4'-P energy: -119.044 tors. eta vs tors. theta energy: -220.780 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: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2484.333130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.333130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.881587 (E_RNA) where: Base-Base interactions energy: -1668.554 where: short stacking energy: -741.340 Base-Backbone interact. energy: 0.115 local terms energy: -817.442909 where: bonds (distance) C4'-P energy: -164.776 bonds (distance) P-C4' energy: -167.956 flat angles C4'-P-C4' energy: -165.959 flat angles P-C4'-P energy: -107.798 tors. eta vs tors. theta energy: -210.953 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2330.580250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.580250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.245991 (E_RNA) where: Base-Base interactions energy: -1603.612 where: short stacking energy: -695.146 Base-Backbone interact. energy: -2.573 local terms energy: -738.060314 where: bonds (distance) C4'-P energy: -135.725 bonds (distance) P-C4' energy: -136.432 flat angles C4'-P-C4' energy: -173.157 flat angles P-C4'-P energy: -102.903 tors. eta vs tors. theta energy: -189.843 Dist. restrs. and SS energy: 13.666 (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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -2314.368789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.368789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.733206 (E_RNA) where: Base-Base interactions energy: -1553.779 where: short stacking energy: -677.402 Base-Backbone interact. energy: -1.929 local terms energy: -766.024614 where: bonds (distance) C4'-P energy: -143.593 bonds (distance) P-C4' energy: -153.639 flat angles C4'-P-C4' energy: -164.657 flat angles P-C4'-P energy: -115.224 tors. eta vs tors. theta energy: -188.912 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -2217.328869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.328869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.193226 (E_RNA) where: Base-Base interactions energy: -1512.391 where: short stacking energy: -655.180 Base-Backbone interact. energy: 0.164 local terms energy: -708.966452 where: bonds (distance) C4'-P energy: -150.256 bonds (distance) P-C4' energy: -144.830 flat angles C4'-P-C4' energy: -155.061 flat angles P-C4'-P energy: -96.570 tors. eta vs tors. theta energy: -162.249 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -2125.716406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.716406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.126760 (E_RNA) where: Base-Base interactions energy: -1449.472 where: short stacking energy: -622.937 Base-Backbone interact. energy: -0.052 local terms energy: -678.603162 where: bonds (distance) C4'-P energy: -126.396 bonds (distance) P-C4' energy: -139.398 flat angles C4'-P-C4' energy: -156.073 flat angles P-C4'-P energy: -92.491 tors. eta vs tors. theta energy: -164.244 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -2009.233630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.233630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.312296 (E_RNA) where: Base-Base interactions energy: -1317.053 where: short stacking energy: -555.025 Base-Backbone interact. energy: 2.873 local terms energy: -705.131744 where: bonds (distance) C4'-P energy: -142.642 bonds (distance) P-C4' energy: -136.162 flat angles C4'-P-C4' energy: -161.513 flat angles P-C4'-P energy: -107.914 tors. eta vs tors. theta energy: -156.900 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1992.735543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.735543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.654151 (E_RNA) where: Base-Base interactions energy: -1353.393 where: short stacking energy: -567.384 Base-Backbone interact. energy: 0.816 local terms energy: -647.076252 where: bonds (distance) C4'-P energy: -122.547 bonds (distance) P-C4' energy: -132.969 flat angles C4'-P-C4' energy: -140.719 flat angles P-C4'-P energy: -87.925 tors. eta vs tors. theta energy: -162.917 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1894.668447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.668447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.865396 (E_RNA) where: Base-Base interactions energy: -1302.171 where: short stacking energy: -544.898 Base-Backbone interact. energy: -0.670 local terms energy: -595.024545 where: bonds (distance) C4'-P energy: -119.808 bonds (distance) P-C4' energy: -118.215 flat angles C4'-P-C4' energy: -147.068 flat angles P-C4'-P energy: -75.104 tors. eta vs tors. theta energy: -134.830 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1699.257957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.257957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.420977 (E_RNA) where: Base-Base interactions energy: -1169.174 where: short stacking energy: -484.421 Base-Backbone interact. energy: -1.144 local terms energy: -550.103362 where: bonds (distance) C4'-P energy: -82.520 bonds (distance) P-C4' energy: -142.200 flat angles C4'-P-C4' energy: -123.743 flat angles P-C4'-P energy: -85.169 tors. eta vs tors. theta energy: -116.471 Dist. restrs. and SS energy: 21.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2616.427744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.427744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.284659 (E_RNA) where: Base-Base interactions energy: -1779.319 where: short stacking energy: -783.642 Base-Backbone interact. energy: -2.859 local terms energy: -837.106300 where: bonds (distance) C4'-P energy: -166.694 bonds (distance) P-C4' energy: -145.277 flat angles C4'-P-C4' energy: -184.271 flat angles P-C4'-P energy: -119.020 tors. eta vs tors. theta energy: -221.845 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2522.574744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.574744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.031717 (E_RNA) where: Base-Base interactions energy: -1689.587 where: short stacking energy: -750.194 Base-Backbone interact. energy: -1.996 local terms energy: -833.448904 where: bonds (distance) C4'-P energy: -164.934 bonds (distance) P-C4' energy: -163.124 flat angles C4'-P-C4' energy: -183.197 flat angles P-C4'-P energy: -111.097 tors. eta vs tors. theta energy: -211.097 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: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2395.245482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.245482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.650337 (E_RNA) where: Base-Base interactions energy: -1613.954 where: short stacking energy: -683.490 Base-Backbone interact. energy: 3.753 local terms energy: -791.448489 where: bonds (distance) C4'-P energy: -152.587 bonds (distance) P-C4' energy: -144.019 flat angles C4'-P-C4' energy: -171.385 flat angles P-C4'-P energy: -128.146 tors. eta vs tors. theta energy: -195.311 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -2250.030765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.030765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.584246 (E_RNA) where: Base-Base interactions energy: -1543.886 where: short stacking energy: -644.830 Base-Backbone interact. energy: -1.986 local terms energy: -714.712633 where: bonds (distance) C4'-P energy: -143.871 bonds (distance) P-C4' energy: -146.809 flat angles C4'-P-C4' energy: -163.545 flat angles P-C4'-P energy: -82.721 tors. eta vs tors. theta energy: -177.768 Dist. restrs. and SS energy: 10.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -2249.245818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.245818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.530698 (E_RNA) where: Base-Base interactions energy: -1497.866 where: short stacking energy: -663.511 Base-Backbone interact. energy: -0.887 local terms energy: -752.777402 where: bonds (distance) C4'-P energy: -138.683 bonds (distance) P-C4' energy: -167.186 flat angles C4'-P-C4' energy: -165.205 flat angles P-C4'-P energy: -107.911 tors. eta vs tors. theta energy: -173.792 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -2181.192283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.192283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.320022 (E_RNA) where: Base-Base interactions energy: -1475.843 where: short stacking energy: -632.677 Base-Backbone interact. energy: -1.078 local terms energy: -706.399777 where: bonds (distance) C4'-P energy: -142.436 bonds (distance) P-C4' energy: -147.371 flat angles C4'-P-C4' energy: -155.437 flat angles P-C4'-P energy: -94.772 tors. eta vs tors. theta energy: -166.384 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -2008.762306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.762306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.993529 (E_RNA) where: Base-Base interactions energy: -1342.015 where: short stacking energy: -553.934 Base-Backbone interact. energy: 0.725 local terms energy: -675.703898 where: bonds (distance) C4'-P energy: -137.326 bonds (distance) P-C4' energy: -140.466 flat angles C4'-P-C4' energy: -147.370 flat angles P-C4'-P energy: -101.541 tors. eta vs tors. theta energy: -149.001 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1939.912185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.912185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.066427 (E_RNA) where: Base-Base interactions energy: -1318.851 where: short stacking energy: -551.711 Base-Backbone interact. energy: 4.524 local terms energy: -633.739782 where: bonds (distance) C4'-P energy: -124.272 bonds (distance) P-C4' energy: -142.122 flat angles C4'-P-C4' energy: -137.128 flat angles P-C4'-P energy: -83.100 tors. eta vs tors. theta energy: -147.118 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1853.086289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.086289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.151984 (E_RNA) where: Base-Base interactions energy: -1270.930 where: short stacking energy: -535.607 Base-Backbone interact. energy: 0.704 local terms energy: -588.926011 where: bonds (distance) C4'-P energy: -119.941 bonds (distance) P-C4' energy: -130.869 flat angles C4'-P-C4' energy: -126.201 flat angles P-C4'-P energy: -93.404 tors. eta vs tors. theta energy: -118.510 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1722.617472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.617472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.597794 (E_RNA) where: Base-Base interactions energy: -1187.318 where: short stacking energy: -518.744 Base-Backbone interact. energy: -0.816 local terms energy: -563.464420 where: bonds (distance) C4'-P energy: -111.461 bonds (distance) P-C4' energy: -105.881 flat angles C4'-P-C4' energy: -127.288 flat angles P-C4'-P energy: -83.455 tors. eta vs tors. theta energy: -135.380 Dist. restrs. and SS energy: 28.980 (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: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2662.863791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.863791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.576783 (E_RNA) where: Base-Base interactions energy: -1819.727 where: short stacking energy: -797.027 Base-Backbone interact. energy: -2.756 local terms energy: -843.093043 where: bonds (distance) C4'-P energy: -154.745 bonds (distance) P-C4' energy: -161.916 flat angles C4'-P-C4' energy: -181.379 flat angles P-C4'-P energy: -126.306 tors. eta vs tors. theta energy: -218.747 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2531.918528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.918528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.559288 (E_RNA) where: Base-Base interactions energy: -1705.773 where: short stacking energy: -768.473 Base-Backbone interact. energy: -1.906 local terms energy: -826.881023 where: bonds (distance) C4'-P energy: -153.974 bonds (distance) P-C4' energy: -158.566 flat angles C4'-P-C4' energy: -182.732 flat angles P-C4'-P energy: -112.378 tors. eta vs tors. theta energy: -219.230 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2398.732874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.732874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.974888 (E_RNA) where: Base-Base interactions energy: -1655.772 where: short stacking energy: -708.405 Base-Backbone interact. energy: 4.403 local terms energy: -751.605485 where: bonds (distance) C4'-P energy: -155.229 bonds (distance) P-C4' energy: -132.888 flat angles C4'-P-C4' energy: -170.653 flat angles P-C4'-P energy: -109.197 tors. eta vs tors. theta energy: -183.638 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: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2281.793740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.793740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.858883 (E_RNA) where: Base-Base interactions energy: -1551.295 where: short stacking energy: -649.427 Base-Backbone interact. energy: -2.324 local terms energy: -739.239570 where: bonds (distance) C4'-P energy: -147.891 bonds (distance) P-C4' energy: -150.861 flat angles C4'-P-C4' energy: -166.044 flat angles P-C4'-P energy: -102.103 tors. eta vs tors. theta energy: -172.340 Dist. restrs. and SS energy: 11.065 (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: 23 Temperature: 1.100000 Total energy: -2240.443950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.443950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.496495 (E_RNA) where: Base-Base interactions energy: -1508.738 where: short stacking energy: -671.792 Base-Backbone interact. energy: -1.337 local terms energy: -736.421734 where: bonds (distance) C4'-P energy: -128.270 bonds (distance) P-C4' energy: -148.551 flat angles C4'-P-C4' energy: -180.294 flat angles P-C4'-P energy: -81.506 tors. eta vs tors. theta energy: -197.800 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -2158.666692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.666692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.006880 (E_RNA) where: Base-Base interactions energy: -1461.820 where: short stacking energy: -634.625 Base-Backbone interact. energy: -3.690 local terms energy: -695.497159 where: bonds (distance) C4'-P energy: -139.919 bonds (distance) P-C4' energy: -136.303 flat angles C4'-P-C4' energy: -172.793 flat angles P-C4'-P energy: -87.915 tors. eta vs tors. theta energy: -158.568 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -2009.678268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.678268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.990622 (E_RNA) where: Base-Base interactions energy: -1332.019 where: short stacking energy: -580.582 Base-Backbone interact. energy: 3.175 local terms energy: -690.146516 where: bonds (distance) C4'-P energy: -145.798 bonds (distance) P-C4' energy: -153.308 flat angles C4'-P-C4' energy: -140.104 flat angles P-C4'-P energy: -108.636 tors. eta vs tors. theta energy: -142.300 Dist. restrs. and SS energy: 9.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1928.591388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.591388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.104436 (E_RNA) where: Base-Base interactions energy: -1300.080 where: short stacking energy: -566.745 Base-Backbone interact. energy: 0.461 local terms energy: -640.484707 where: bonds (distance) C4'-P energy: -118.220 bonds (distance) P-C4' energy: -143.339 flat angles C4'-P-C4' energy: -155.717 flat angles P-C4'-P energy: -90.163 tors. eta vs tors. theta energy: -133.045 Dist. restrs. and SS energy: 11.513 (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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1814.322681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.322681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.569436 (E_RNA) where: Base-Base interactions energy: -1234.142 where: short stacking energy: -501.669 Base-Backbone interact. energy: 4.072 local terms energy: -599.498867 where: bonds (distance) C4'-P energy: -142.777 bonds (distance) P-C4' energy: -147.207 flat angles C4'-P-C4' energy: -123.203 flat angles P-C4'-P energy: -71.732 tors. eta vs tors. theta energy: -114.581 Dist. restrs. and SS energy: 15.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1834.031493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.031493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.611596 (E_RNA) where: Base-Base interactions energy: -1250.281 where: short stacking energy: -535.491 Base-Backbone interact. energy: 0.845 local terms energy: -588.175553 where: bonds (distance) C4'-P energy: -116.618 bonds (distance) P-C4' energy: -119.409 flat angles C4'-P-C4' energy: -139.812 flat angles P-C4'-P energy: -70.664 tors. eta vs tors. theta energy: -141.672 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: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2647.532606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.532606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.944396 (E_RNA) where: Base-Base interactions energy: -1776.950 where: short stacking energy: -780.795 Base-Backbone interact. energy: -1.975 local terms energy: -871.019773 where: bonds (distance) C4'-P energy: -161.991 bonds (distance) P-C4' energy: -166.508 flat angles C4'-P-C4' energy: -186.726 flat angles P-C4'-P energy: -132.392 tors. eta vs tors. theta energy: -223.403 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2533.956189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.956189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.260976 (E_RNA) where: Base-Base interactions energy: -1715.801 where: short stacking energy: -777.294 Base-Backbone interact. energy: 2.964 local terms energy: -824.424488 where: bonds (distance) C4'-P energy: -154.851 bonds (distance) P-C4' energy: -153.647 flat angles C4'-P-C4' energy: -165.460 flat angles P-C4'-P energy: -124.590 tors. eta vs tors. theta energy: -225.877 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2449.028792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.028792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.333717 (E_RNA) where: Base-Base interactions energy: -1660.934 where: short stacking energy: -681.516 Base-Backbone interact. energy: 2.274 local terms energy: -797.673405 where: bonds (distance) C4'-P energy: -167.766 bonds (distance) P-C4' energy: -147.961 flat angles C4'-P-C4' energy: -183.949 flat angles P-C4'-P energy: -95.336 tors. eta vs tors. theta energy: -202.662 Dist. restrs. and SS energy: 7.305 (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: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -2249.471881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.471881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.389688 (E_RNA) where: Base-Base interactions energy: -1517.132 where: short stacking energy: -649.384 Base-Backbone interact. energy: -3.092 local terms energy: -738.165661 where: bonds (distance) C4'-P energy: -142.836 bonds (distance) P-C4' energy: -152.974 flat angles C4'-P-C4' energy: -171.179 flat angles P-C4'-P energy: -105.231 tors. eta vs tors. theta energy: -165.946 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -2290.383924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.383924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.418648 (E_RNA) where: Base-Base interactions energy: -1543.557 where: short stacking energy: -671.715 Base-Backbone interact. energy: -3.339 local terms energy: -747.522530 where: bonds (distance) C4'-P energy: -141.422 bonds (distance) P-C4' energy: -139.456 flat angles C4'-P-C4' energy: -156.533 flat angles P-C4'-P energy: -110.913 tors. eta vs tors. theta energy: -199.198 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: 24 Temperature: 1.150000 Total energy: -2138.264634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.264634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.492941 (E_RNA) where: Base-Base interactions energy: -1403.463 where: short stacking energy: -604.506 Base-Backbone interact. energy: 4.469 local terms energy: -742.498399 where: bonds (distance) C4'-P energy: -148.177 bonds (distance) P-C4' energy: -158.838 flat angles C4'-P-C4' energy: -157.529 flat angles P-C4'-P energy: -113.767 tors. eta vs tors. theta energy: -164.188 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -2052.462706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.462706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.912308 (E_RNA) where: Base-Base interactions energy: -1389.560 where: short stacking energy: -624.378 Base-Backbone interact. energy: 1.355 local terms energy: -674.706934 where: bonds (distance) C4'-P energy: -133.572 bonds (distance) P-C4' energy: -135.618 flat angles C4'-P-C4' energy: -153.129 flat angles P-C4'-P energy: -90.891 tors. eta vs tors. theta energy: -161.498 Dist. restrs. and SS energy: 10.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1988.105908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.105908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.817496 (E_RNA) where: Base-Base interactions energy: -1348.472 where: short stacking energy: -556.626 Base-Backbone interact. energy: 3.949 local terms energy: -651.295028 where: bonds (distance) C4'-P energy: -152.189 bonds (distance) P-C4' energy: -128.128 flat angles C4'-P-C4' energy: -153.783 flat angles P-C4'-P energy: -84.650 tors. eta vs tors. theta energy: -132.544 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1896.106437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.106437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.396843 (E_RNA) where: Base-Base interactions energy: -1259.206 where: short stacking energy: -532.389 Base-Backbone interact. energy: 3.198 local terms energy: -643.389626 where: bonds (distance) C4'-P energy: -135.651 bonds (distance) P-C4' energy: -134.019 flat angles C4'-P-C4' energy: -157.309 flat angles P-C4'-P energy: -83.537 tors. eta vs tors. theta energy: -132.873 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1772.539544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.539544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.070552 (E_RNA) where: Base-Base interactions energy: -1177.261 where: short stacking energy: -487.374 Base-Backbone interact. energy: 5.920 local terms energy: -605.728727 where: bonds (distance) C4'-P energy: -119.970 bonds (distance) P-C4' energy: -125.289 flat angles C4'-P-C4' energy: -128.041 flat angles P-C4'-P energy: -96.977 tors. eta vs tors. theta energy: -135.452 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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2619.467164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.467164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.984486 (E_RNA) where: Base-Base interactions energy: -1769.181 where: short stacking energy: -787.642 Base-Backbone interact. energy: -2.598 local terms energy: -849.205497 where: bonds (distance) C4'-P energy: -160.677 bonds (distance) P-C4' energy: -156.859 flat angles C4'-P-C4' energy: -196.593 flat angles P-C4'-P energy: -118.651 tors. eta vs tors. theta energy: -216.425 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: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2564.024364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.024364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.375578 (E_RNA) where: Base-Base interactions energy: -1722.442 where: short stacking energy: -773.901 Base-Backbone interact. energy: 2.916 local terms energy: -849.849652 where: bonds (distance) C4'-P energy: -159.113 bonds (distance) P-C4' energy: -155.462 flat angles C4'-P-C4' energy: -180.601 flat angles P-C4'-P energy: -124.817 tors. eta vs tors. theta energy: -229.856 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2423.692563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.692563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.742112 (E_RNA) where: Base-Base interactions energy: -1633.267 where: short stacking energy: -713.435 Base-Backbone interact. energy: 0.080 local terms energy: -792.554624 where: bonds (distance) C4'-P energy: -156.152 bonds (distance) P-C4' energy: -167.319 flat angles C4'-P-C4' energy: -154.346 flat angles P-C4'-P energy: -112.543 tors. eta vs tors. theta energy: -202.193 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -2320.471112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.471112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.628387 (E_RNA) where: Base-Base interactions energy: -1576.569 where: short stacking energy: -690.006 Base-Backbone interact. energy: 3.333 local terms energy: -750.392785 where: bonds (distance) C4'-P energy: -144.977 bonds (distance) P-C4' energy: -141.293 flat angles C4'-P-C4' energy: -181.586 flat angles P-C4'-P energy: -113.330 tors. eta vs tors. theta energy: -169.206 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -2190.379692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.379692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.941934 (E_RNA) where: Base-Base interactions energy: -1460.001 where: short stacking energy: -603.523 Base-Backbone interact. energy: -0.594 local terms energy: -733.346548 where: bonds (distance) C4'-P energy: -141.324 bonds (distance) P-C4' energy: -169.208 flat angles C4'-P-C4' energy: -155.250 flat angles P-C4'-P energy: -107.215 tors. eta vs tors. theta energy: -160.349 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: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -2162.939335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.939335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.713329 (E_RNA) where: Base-Base interactions energy: -1484.833 where: short stacking energy: -658.717 Base-Backbone interact. energy: -0.549 local terms energy: -680.331567 where: bonds (distance) C4'-P energy: -127.436 bonds (distance) P-C4' energy: -142.438 flat angles C4'-P-C4' energy: -154.644 flat angles P-C4'-P energy: -90.954 tors. eta vs tors. theta energy: -164.859 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -2009.581753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.581753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.132822 (E_RNA) where: Base-Base interactions energy: -1351.852 where: short stacking energy: -581.587 Base-Backbone interact. energy: -2.698 local terms energy: -665.583009 where: bonds (distance) C4'-P energy: -145.349 bonds (distance) P-C4' energy: -128.414 flat angles C4'-P-C4' energy: -151.987 flat angles P-C4'-P energy: -96.474 tors. eta vs tors. theta energy: -143.360 Dist. restrs. and SS energy: 10.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1966.845047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.845047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.741895 (E_RNA) where: Base-Base interactions energy: -1324.478 where: short stacking energy: -571.651 Base-Backbone interact. energy: -1.747 local terms energy: -648.516253 where: bonds (distance) C4'-P energy: -140.019 bonds (distance) P-C4' energy: -120.410 flat angles C4'-P-C4' energy: -145.869 flat angles P-C4'-P energy: -102.843 tors. eta vs tors. theta energy: -139.376 Dist. restrs. and SS energy: 7.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1941.448807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.448807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.744137 (E_RNA) where: Base-Base interactions energy: -1340.469 where: short stacking energy: -567.824 Base-Backbone interact. energy: -0.850 local terms energy: -602.425480 where: bonds (distance) C4'-P energy: -124.967 bonds (distance) P-C4' energy: -126.777 flat angles C4'-P-C4' energy: -141.505 flat angles P-C4'-P energy: -77.767 tors. eta vs tors. theta energy: -131.410 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: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1829.841723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.841723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.724853 (E_RNA) where: Base-Base interactions energy: -1257.751 where: short stacking energy: -521.195 Base-Backbone interact. energy: -2.563 local terms energy: -575.410260 where: bonds (distance) C4'-P energy: -96.480 bonds (distance) P-C4' energy: -98.613 flat angles C4'-P-C4' energy: -139.370 flat angles P-C4'-P energy: -102.715 tors. eta vs tors. theta energy: -138.232 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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2639.337481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.337481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.602797 (E_RNA) where: Base-Base interactions energy: -1789.105 where: short stacking energy: -794.639 Base-Backbone interact. energy: 0.025 local terms energy: -851.522805 where: bonds (distance) C4'-P energy: -149.254 bonds (distance) P-C4' energy: -160.824 flat angles C4'-P-C4' energy: -186.598 flat angles P-C4'-P energy: -131.854 tors. eta vs tors. theta energy: -222.992 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2561.857371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.857371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.366855 (E_RNA) where: Base-Base interactions energy: -1755.155 where: short stacking energy: -719.624 Base-Backbone interact. energy: 5.266 local terms energy: -816.477906 where: bonds (distance) C4'-P energy: -133.085 bonds (distance) P-C4' energy: -156.853 flat angles C4'-P-C4' energy: -186.871 flat angles P-C4'-P energy: -125.854 tors. eta vs tors. theta energy: -213.814 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: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2423.501279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.501279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.276991 (E_RNA) where: Base-Base interactions energy: -1633.066 where: short stacking energy: -728.712 Base-Backbone interact. energy: -1.228 local terms energy: -791.983451 where: bonds (distance) C4'-P energy: -156.410 bonds (distance) P-C4' energy: -145.484 flat angles C4'-P-C4' energy: -167.463 flat angles P-C4'-P energy: -118.276 tors. eta vs tors. theta energy: -204.350 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: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -2325.426471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.426471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.799285 (E_RNA) where: Base-Base interactions energy: -1572.686 where: short stacking energy: -692.671 Base-Backbone interact. energy: 1.075 local terms energy: -757.188542 where: bonds (distance) C4'-P energy: -139.414 bonds (distance) P-C4' energy: -142.500 flat angles C4'-P-C4' energy: -173.367 flat angles P-C4'-P energy: -102.712 tors. eta vs tors. theta energy: -199.195 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: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -2195.046026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.046026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.256622 (E_RNA) where: Base-Base interactions energy: -1472.844 where: short stacking energy: -657.916 Base-Backbone interact. energy: -2.238 local terms energy: -723.174554 where: bonds (distance) C4'-P energy: -138.607 bonds (distance) P-C4' energy: -143.221 flat angles C4'-P-C4' energy: -160.728 flat angles P-C4'-P energy: -110.963 tors. eta vs tors. theta energy: -169.655 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -2113.286764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.286764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.766588 (E_RNA) where: Base-Base interactions energy: -1448.123 where: short stacking energy: -617.550 Base-Backbone interact. energy: -2.391 local terms energy: -670.252371 where: bonds (distance) C4'-P energy: -138.469 bonds (distance) P-C4' energy: -134.415 flat angles C4'-P-C4' energy: -161.346 flat angles P-C4'-P energy: -75.211 tors. eta vs tors. theta energy: -160.811 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -2011.976763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.976763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.799195 (E_RNA) where: Base-Base interactions energy: -1358.628 where: short stacking energy: -559.027 Base-Backbone interact. energy: 7.704 local terms energy: -667.875616 where: bonds (distance) C4'-P energy: -114.237 bonds (distance) P-C4' energy: -144.984 flat angles C4'-P-C4' energy: -160.074 flat angles P-C4'-P energy: -94.713 tors. eta vs tors. theta energy: -153.868 Dist. restrs. and SS energy: 6.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1914.002531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.002531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.291111 (E_RNA) where: Base-Base interactions energy: -1297.759 where: short stacking energy: -549.551 Base-Backbone interact. energy: 0.676 local terms energy: -624.208512 where: bonds (distance) C4'-P energy: -121.338 bonds (distance) P-C4' energy: -150.545 flat angles C4'-P-C4' energy: -137.270 flat angles P-C4'-P energy: -93.212 tors. eta vs tors. theta energy: -121.844 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1904.816220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.816220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.006504 (E_RNA) where: Base-Base interactions energy: -1267.807 where: short stacking energy: -523.704 Base-Backbone interact. energy: 0.330 local terms energy: -643.528969 where: bonds (distance) C4'-P energy: -127.983 bonds (distance) P-C4' energy: -154.287 flat angles C4'-P-C4' energy: -145.144 flat angles P-C4'-P energy: -76.105 tors. eta vs tors. theta energy: -140.010 Dist. restrs. and SS energy: 6.190 (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: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1856.606485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.606485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.586735 (E_RNA) where: Base-Base interactions energy: -1247.942 where: short stacking energy: -520.888 Base-Backbone interact. energy: -1.406 local terms energy: -613.239368 where: bonds (distance) C4'-P energy: -133.327 bonds (distance) P-C4' energy: -119.621 flat angles C4'-P-C4' energy: -144.678 flat angles P-C4'-P energy: -83.776 tors. eta vs tors. theta energy: -131.837 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2651.521658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.521658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.914985 (E_RNA) where: Base-Base interactions energy: -1792.254 where: short stacking energy: -769.371 Base-Backbone interact. energy: -0.466 local terms energy: -860.194334 where: bonds (distance) C4'-P energy: -148.621 bonds (distance) P-C4' energy: -178.176 flat angles C4'-P-C4' energy: -183.391 flat angles P-C4'-P energy: -127.904 tors. eta vs tors. theta energy: -222.102 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2549.097216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.097216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.921926 (E_RNA) where: Base-Base interactions energy: -1730.216 where: short stacking energy: -754.715 Base-Backbone interact. energy: 7.445 local terms energy: -832.151301 where: bonds (distance) C4'-P energy: -153.765 bonds (distance) P-C4' energy: -166.495 flat angles C4'-P-C4' energy: -171.401 flat angles P-C4'-P energy: -126.404 tors. eta vs tors. theta energy: -214.085 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: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2428.684326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.684326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.938248 (E_RNA) where: Base-Base interactions energy: -1642.869 where: short stacking energy: -715.483 Base-Backbone interact. energy: 0.479 local terms energy: -789.548717 where: bonds (distance) C4'-P energy: -135.586 bonds (distance) P-C4' energy: -149.162 flat angles C4'-P-C4' energy: -191.273 flat angles P-C4'-P energy: -110.629 tors. eta vs tors. theta energy: -202.899 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: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -2360.518157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.518157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.365662 (E_RNA) where: Base-Base interactions energy: -1587.825 where: short stacking energy: -693.464 Base-Backbone interact. energy: -1.474 local terms energy: -773.066422 where: bonds (distance) C4'-P energy: -143.049 bonds (distance) P-C4' energy: -161.610 flat angles C4'-P-C4' energy: -154.136 flat angles P-C4'-P energy: -108.731 tors. eta vs tors. theta energy: -205.541 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -2254.063305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.063305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.149095 (E_RNA) where: Base-Base interactions energy: -1500.065 where: short stacking energy: -685.116 Base-Backbone interact. energy: -2.513 local terms energy: -753.571402 where: bonds (distance) C4'-P energy: -142.484 bonds (distance) P-C4' energy: -168.240 flat angles C4'-P-C4' energy: -150.280 flat angles P-C4'-P energy: -104.209 tors. eta vs tors. theta energy: -188.358 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: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -2130.591305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.591305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.319049 (E_RNA) where: Base-Base interactions energy: -1446.552 where: short stacking energy: -644.294 Base-Backbone interact. energy: -2.240 local terms energy: -690.527156 where: bonds (distance) C4'-P energy: -143.263 bonds (distance) P-C4' energy: -126.740 flat angles C4'-P-C4' energy: -159.695 flat angles P-C4'-P energy: -89.117 tors. eta vs tors. theta energy: -171.711 Dist. restrs. and SS energy: 8.728 (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: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -2107.823269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.823269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.799837 (E_RNA) where: Base-Base interactions energy: -1418.910 where: short stacking energy: -607.226 Base-Backbone interact. energy: -1.107 local terms energy: -691.782946 where: bonds (distance) C4'-P energy: -129.372 bonds (distance) P-C4' energy: -130.063 flat angles C4'-P-C4' energy: -170.547 flat angles P-C4'-P energy: -94.346 tors. eta vs tors. theta energy: -167.454 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: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1977.303434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.303434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.522128 (E_RNA) where: Base-Base interactions energy: -1358.981 where: short stacking energy: -572.936 Base-Backbone interact. energy: -0.620 local terms energy: -619.920810 where: bonds (distance) C4'-P energy: -138.751 bonds (distance) P-C4' energy: -121.859 flat angles C4'-P-C4' energy: -124.367 flat angles P-C4'-P energy: -72.923 tors. eta vs tors. theta energy: -162.021 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: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1809.458677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.458677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.700732 (E_RNA) where: Base-Base interactions energy: -1231.264 where: short stacking energy: -503.856 Base-Backbone interact. energy: 4.811 local terms energy: -588.247985 where: bonds (distance) C4'-P energy: -131.398 bonds (distance) P-C4' energy: -152.201 flat angles C4'-P-C4' energy: -135.184 flat angles P-C4'-P energy: -70.963 tors. eta vs tors. theta energy: -98.502 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: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1904.495984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.495984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.166953 (E_RNA) where: Base-Base interactions energy: -1311.403 where: short stacking energy: -556.578 Base-Backbone interact. energy: -2.603 local terms energy: -593.160934 where: bonds (distance) C4'-P energy: -102.639 bonds (distance) P-C4' energy: -133.235 flat angles C4'-P-C4' energy: -129.855 flat angles P-C4'-P energy: -81.169 tors. eta vs tors. theta energy: -146.263 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2654.143728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.143728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.871288 (E_RNA) where: Base-Base interactions energy: -1797.786 where: short stacking energy: -784.217 Base-Backbone interact. energy: -2.764 local terms energy: -855.321402 where: bonds (distance) C4'-P energy: -164.551 bonds (distance) P-C4' energy: -155.744 flat angles C4'-P-C4' energy: -186.380 flat angles P-C4'-P energy: -120.831 tors. eta vs tors. theta energy: -227.816 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2601.534225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.534225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.088350 (E_RNA) where: Base-Base interactions energy: -1781.173 where: short stacking energy: -754.240 Base-Backbone interact. energy: 3.660 local terms energy: -830.575083 where: bonds (distance) C4'-P energy: -153.055 bonds (distance) P-C4' energy: -168.992 flat angles C4'-P-C4' energy: -174.591 flat angles P-C4'-P energy: -117.958 tors. eta vs tors. theta energy: -215.979 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2470.840372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.840372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.995036 (E_RNA) where: Base-Base interactions energy: -1648.792 where: short stacking energy: -733.373 Base-Backbone interact. energy: -0.629 local terms energy: -823.574180 where: bonds (distance) C4'-P energy: -156.983 bonds (distance) P-C4' energy: -160.215 flat angles C4'-P-C4' energy: -167.124 flat angles P-C4'-P energy: -127.600 tors. eta vs tors. theta energy: -211.653 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -2350.575563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.575563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.635889 (E_RNA) where: Base-Base interactions energy: -1602.866 where: short stacking energy: -682.542 Base-Backbone interact. energy: -2.126 local terms energy: -746.643921 where: bonds (distance) C4'-P energy: -139.343 bonds (distance) P-C4' energy: -152.982 flat angles C4'-P-C4' energy: -173.945 flat angles P-C4'-P energy: -94.638 tors. eta vs tors. theta energy: -185.736 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -2271.168927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.168927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.925586 (E_RNA) where: Base-Base interactions energy: -1530.512 where: short stacking energy: -670.473 Base-Backbone interact. energy: -2.639 local terms energy: -739.774651 where: bonds (distance) C4'-P energy: -143.680 bonds (distance) P-C4' energy: -144.095 flat angles C4'-P-C4' energy: -146.002 flat angles P-C4'-P energy: -108.097 tors. eta vs tors. theta energy: -197.901 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -2174.759702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.759702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.359938 (E_RNA) where: Base-Base interactions energy: -1447.396 where: short stacking energy: -632.834 Base-Backbone interact. energy: 2.897 local terms energy: -735.860854 where: bonds (distance) C4'-P energy: -149.737 bonds (distance) P-C4' energy: -158.514 flat angles C4'-P-C4' energy: -149.593 flat angles P-C4'-P energy: -109.231 tors. eta vs tors. theta energy: -168.786 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: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -2144.005515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.005515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.540398 (E_RNA) where: Base-Base interactions energy: -1469.282 where: short stacking energy: -598.074 Base-Backbone interact. energy: 0.214 local terms energy: -678.472882 where: bonds (distance) C4'-P energy: -129.224 bonds (distance) P-C4' energy: -148.704 flat angles C4'-P-C4' energy: -158.268 flat angles P-C4'-P energy: -76.472 tors. eta vs tors. theta energy: -165.806 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: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -2023.564263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.564263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.188865 (E_RNA) where: Base-Base interactions energy: -1377.737 where: short stacking energy: -613.904 Base-Backbone interact. energy: -2.165 local terms energy: -645.286264 where: bonds (distance) C4'-P energy: -109.792 bonds (distance) P-C4' energy: -126.613 flat angles C4'-P-C4' energy: -147.838 flat angles P-C4'-P energy: -96.775 tors. eta vs tors. theta energy: -164.269 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1967.503258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.503258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.989841 (E_RNA) where: Base-Base interactions energy: -1328.474 where: short stacking energy: -583.533 Base-Backbone interact. energy: 5.754 local terms energy: -648.269697 where: bonds (distance) C4'-P energy: -130.910 bonds (distance) P-C4' energy: -132.502 flat angles C4'-P-C4' energy: -136.249 flat angles P-C4'-P energy: -107.913 tors. eta vs tors. theta energy: -140.696 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: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1735.980263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.980263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.263070 (E_RNA) where: Base-Base interactions energy: -1169.163 where: short stacking energy: -465.482 Base-Backbone interact. energy: -0.671 local terms energy: -572.429467 where: bonds (distance) C4'-P energy: -139.478 bonds (distance) P-C4' energy: -131.354 flat angles C4'-P-C4' energy: -125.049 flat angles P-C4'-P energy: -80.697 tors. eta vs tors. theta energy: -95.852 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2652.746990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.746990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.424405 (E_RNA) where: Base-Base interactions energy: -1815.920 where: short stacking energy: -826.384 Base-Backbone interact. energy: -0.615 local terms energy: -837.890210 where: bonds (distance) C4'-P energy: -166.413 bonds (distance) P-C4' energy: -151.781 flat angles C4'-P-C4' energy: -173.545 flat angles P-C4'-P energy: -120.295 tors. eta vs tors. theta energy: -225.856 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: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2593.577031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.577031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.388586 (E_RNA) where: Base-Base interactions energy: -1795.813 where: short stacking energy: -797.846 Base-Backbone interact. energy: 4.799 local terms energy: -809.373947 where: bonds (distance) C4'-P energy: -154.335 bonds (distance) P-C4' energy: -134.039 flat angles C4'-P-C4' energy: -177.878 flat angles P-C4'-P energy: -120.014 tors. eta vs tors. theta energy: -223.108 Dist. restrs. and SS energy: 6.812 (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: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2463.932470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.932470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.517944 (E_RNA) where: Base-Base interactions energy: -1657.205 where: short stacking energy: -733.664 Base-Backbone interact. energy: -4.430 local terms energy: -803.882637 where: bonds (distance) C4'-P energy: -159.792 bonds (distance) P-C4' energy: -153.820 flat angles C4'-P-C4' energy: -175.830 flat angles P-C4'-P energy: -107.049 tors. eta vs tors. theta energy: -207.391 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -2306.260903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.260903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.683934 (E_RNA) where: Base-Base interactions energy: -1535.064 where: short stacking energy: -677.592 Base-Backbone interact. energy: 0.403 local terms energy: -774.022590 where: bonds (distance) C4'-P energy: -139.043 bonds (distance) P-C4' energy: -157.082 flat angles C4'-P-C4' energy: -167.331 flat angles P-C4'-P energy: -121.592 tors. eta vs tors. theta energy: -188.973 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: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -2282.166683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.166683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.599219 (E_RNA) where: Base-Base interactions energy: -1528.742 where: short stacking energy: -675.601 Base-Backbone interact. energy: 3.145 local terms energy: -758.002154 where: bonds (distance) C4'-P energy: -153.592 bonds (distance) P-C4' energy: -148.573 flat angles C4'-P-C4' energy: -160.897 flat angles P-C4'-P energy: -95.246 tors. eta vs tors. theta energy: -199.694 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -2154.591242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.591242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.526365 (E_RNA) where: Base-Base interactions energy: -1449.795 where: short stacking energy: -633.126 Base-Backbone interact. energy: 2.330 local terms energy: -712.061696 where: bonds (distance) C4'-P energy: -138.540 bonds (distance) P-C4' energy: -143.732 flat angles C4'-P-C4' energy: -162.178 flat angles P-C4'-P energy: -91.945 tors. eta vs tors. theta energy: -175.667 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -2151.788001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.788001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.176801 (E_RNA) where: Base-Base interactions energy: -1485.132 where: short stacking energy: -617.250 Base-Backbone interact. energy: 2.218 local terms energy: -672.263094 where: bonds (distance) C4'-P energy: -122.235 bonds (distance) P-C4' energy: -148.674 flat angles C4'-P-C4' energy: -154.907 flat angles P-C4'-P energy: -103.180 tors. eta vs tors. theta energy: -143.267 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: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1993.677175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.677175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.415299 (E_RNA) where: Base-Base interactions energy: -1322.004 where: short stacking energy: -566.820 Base-Backbone interact. energy: 0.198 local terms energy: -673.610014 where: bonds (distance) C4'-P energy: -125.703 bonds (distance) P-C4' energy: -146.024 flat angles C4'-P-C4' energy: -161.324 flat angles P-C4'-P energy: -105.433 tors. eta vs tors. theta energy: -135.126 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1926.438546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.438546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.958522 (E_RNA) where: Base-Base interactions energy: -1279.138 where: short stacking energy: -536.673 Base-Backbone interact. energy: 2.432 local terms energy: -655.252283 where: bonds (distance) C4'-P energy: -134.712 bonds (distance) P-C4' energy: -132.066 flat angles C4'-P-C4' energy: -145.652 flat angles P-C4'-P energy: -104.634 tors. eta vs tors. theta energy: -138.188 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1797.651590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.651590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.923421 (E_RNA) where: Base-Base interactions energy: -1217.672 where: short stacking energy: -510.057 Base-Backbone interact. energy: -2.128 local terms energy: -581.122981 where: bonds (distance) C4'-P energy: -127.341 bonds (distance) P-C4' energy: -126.796 flat angles C4'-P-C4' energy: -129.064 flat angles P-C4'-P energy: -73.084 tors. eta vs tors. theta energy: -124.838 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: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2672.738949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.738949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.225871 (E_RNA) where: Base-Base interactions energy: -1823.840 where: short stacking energy: -805.493 Base-Backbone interact. energy: -2.031 local terms energy: -848.354052 where: bonds (distance) C4'-P energy: -171.289 bonds (distance) P-C4' energy: -157.945 flat angles C4'-P-C4' energy: -176.338 flat angles P-C4'-P energy: -118.699 tors. eta vs tors. theta energy: -224.083 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2564.365821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.365821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.579894 (E_RNA) where: Base-Base interactions energy: -1775.208 where: short stacking energy: -757.626 Base-Backbone interact. energy: 4.835 local terms energy: -800.207308 where: bonds (distance) C4'-P energy: -149.421 bonds (distance) P-C4' energy: -147.636 flat angles C4'-P-C4' energy: -175.507 flat angles P-C4'-P energy: -114.411 tors. eta vs tors. theta energy: -213.232 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: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2456.119606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.119606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.395746 (E_RNA) where: Base-Base interactions energy: -1639.937 where: short stacking energy: -746.848 Base-Backbone interact. energy: 1.181 local terms energy: -818.640004 where: bonds (distance) C4'-P energy: -144.653 bonds (distance) P-C4' energy: -159.032 flat angles C4'-P-C4' energy: -177.007 flat angles P-C4'-P energy: -130.583 tors. eta vs tors. theta energy: -207.365 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -2334.255731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.255731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.959324 (E_RNA) where: Base-Base interactions energy: -1579.878 where: short stacking energy: -730.363 Base-Backbone interact. energy: 1.217 local terms energy: -759.298319 where: bonds (distance) C4'-P energy: -133.132 bonds (distance) P-C4' energy: -142.803 flat angles C4'-P-C4' energy: -173.096 flat angles P-C4'-P energy: -106.646 tors. eta vs tors. theta energy: -203.621 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -2284.738485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.738485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.115115 (E_RNA) where: Base-Base interactions energy: -1557.393 where: short stacking energy: -680.865 Base-Backbone interact. energy: -0.853 local terms energy: -728.869255 where: bonds (distance) C4'-P energy: -149.225 bonds (distance) P-C4' energy: -160.506 flat angles C4'-P-C4' energy: -158.610 flat angles P-C4'-P energy: -80.360 tors. eta vs tors. theta energy: -180.169 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -2154.425782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.425782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.485949 (E_RNA) where: Base-Base interactions energy: -1475.811 where: short stacking energy: -608.310 Base-Backbone interact. energy: -1.301 local terms energy: -685.373864 where: bonds (distance) C4'-P energy: -129.555 bonds (distance) P-C4' energy: -140.820 flat angles C4'-P-C4' energy: -156.199 flat angles P-C4'-P energy: -101.192 tors. eta vs tors. theta energy: -157.608 Dist. restrs. and SS energy: 8.060 (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: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -2171.130584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.130584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.819896 (E_RNA) where: Base-Base interactions energy: -1467.478 where: short stacking energy: -615.022 Base-Backbone interact. energy: -2.179 local terms energy: -705.162794 where: bonds (distance) C4'-P energy: -134.049 bonds (distance) P-C4' energy: -147.485 flat angles C4'-P-C4' energy: -170.059 flat angles P-C4'-P energy: -98.521 tors. eta vs tors. theta energy: -155.050 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1974.541389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.541389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.038319 (E_RNA) where: Base-Base interactions energy: -1338.636 where: short stacking energy: -560.495 Base-Backbone interact. energy: 2.086 local terms energy: -640.487794 where: bonds (distance) C4'-P energy: -114.747 bonds (distance) P-C4' energy: -146.355 flat angles C4'-P-C4' energy: -144.495 flat angles P-C4'-P energy: -84.610 tors. eta vs tors. theta energy: -150.280 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1979.231730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.231730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.262345 (E_RNA) where: Base-Base interactions energy: -1337.959 where: short stacking energy: -549.728 Base-Backbone interact. energy: 6.043 local terms energy: -649.346104 where: bonds (distance) C4'-P energy: -142.634 bonds (distance) P-C4' energy: -119.822 flat angles C4'-P-C4' energy: -153.280 flat angles P-C4'-P energy: -92.661 tors. eta vs tors. theta energy: -140.949 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1858.622290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.622290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.800722 (E_RNA) where: Base-Base interactions energy: -1302.101 where: short stacking energy: -560.484 Base-Backbone interact. energy: 2.725 local terms energy: -565.424839 where: bonds (distance) C4'-P energy: -118.514 bonds (distance) P-C4' energy: -121.353 flat angles C4'-P-C4' energy: -130.712 flat angles P-C4'-P energy: -71.018 tors. eta vs tors. theta energy: -123.828 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2678.455238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.455238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.697403 (E_RNA) where: Base-Base interactions energy: -1827.421 where: short stacking energy: -797.258 Base-Backbone interact. energy: -3.450 local terms energy: -848.826164 where: bonds (distance) C4'-P energy: -157.216 bonds (distance) P-C4' energy: -166.819 flat angles C4'-P-C4' energy: -175.454 flat angles P-C4'-P energy: -117.985 tors. eta vs tors. theta energy: -231.351 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2555.781126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.781126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.660475 (E_RNA) where: Base-Base interactions energy: -1736.286 where: short stacking energy: -736.366 Base-Backbone interact. energy: -0.089 local terms energy: -825.286183 where: bonds (distance) C4'-P energy: -150.112 bonds (distance) P-C4' energy: -180.831 flat angles C4'-P-C4' energy: -171.439 flat angles P-C4'-P energy: -109.308 tors. eta vs tors. theta energy: -213.596 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2436.407452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.407452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.019753 (E_RNA) where: Base-Base interactions energy: -1648.877 where: short stacking energy: -726.178 Base-Backbone interact. energy: -3.104 local terms energy: -786.038505 where: bonds (distance) C4'-P energy: -150.870 bonds (distance) P-C4' energy: -128.454 flat angles C4'-P-C4' energy: -170.335 flat angles P-C4'-P energy: -125.524 tors. eta vs tors. theta energy: -210.856 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2363.971445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.971445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.127218 (E_RNA) where: Base-Base interactions energy: -1568.962 where: short stacking energy: -685.249 Base-Backbone interact. energy: -3.312 local terms energy: -793.853669 where: bonds (distance) C4'-P energy: -148.570 bonds (distance) P-C4' energy: -155.863 flat angles C4'-P-C4' energy: -175.082 flat angles P-C4'-P energy: -109.532 tors. eta vs tors. theta energy: -204.806 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -2352.045248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.045248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.695450 (E_RNA) where: Base-Base interactions energy: -1569.935 where: short stacking energy: -733.685 Base-Backbone interact. energy: 3.565 local terms energy: -787.324668 where: bonds (distance) C4'-P energy: -160.806 bonds (distance) P-C4' energy: -157.768 flat angles C4'-P-C4' energy: -173.712 flat angles P-C4'-P energy: -97.177 tors. eta vs tors. theta energy: -197.862 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -2306.685836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.685836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.258660 (E_RNA) where: Base-Base interactions energy: -1586.905 where: short stacking energy: -649.903 Base-Backbone interact. energy: -2.607 local terms energy: -718.746817 where: bonds (distance) C4'-P energy: -146.148 bonds (distance) P-C4' energy: -123.466 flat angles C4'-P-C4' energy: -169.267 flat angles P-C4'-P energy: -97.818 tors. eta vs tors. theta energy: -182.047 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -2074.852152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.852152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.962232 (E_RNA) where: Base-Base interactions energy: -1425.934 where: short stacking energy: -600.763 Base-Backbone interact. energy: -1.405 local terms energy: -657.623192 where: bonds (distance) C4'-P energy: -132.989 bonds (distance) P-C4' energy: -123.851 flat angles C4'-P-C4' energy: -156.224 flat angles P-C4'-P energy: -103.854 tors. eta vs tors. theta energy: -140.705 Dist. restrs. and SS energy: 10.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -2036.791978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.791978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.809273 (E_RNA) where: Base-Base interactions energy: -1391.118 where: short stacking energy: -592.531 Base-Backbone interact. energy: 2.464 local terms energy: -651.154780 where: bonds (distance) C4'-P energy: -123.652 bonds (distance) P-C4' energy: -123.107 flat angles C4'-P-C4' energy: -147.260 flat angles P-C4'-P energy: -88.603 tors. eta vs tors. theta energy: -168.533 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1921.376243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.376243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.079233 (E_RNA) where: Base-Base interactions energy: -1317.102 where: short stacking energy: -541.889 Base-Backbone interact. energy: 5.210 local terms energy: -612.186775 where: bonds (distance) C4'-P energy: -115.389 bonds (distance) P-C4' energy: -133.277 flat angles C4'-P-C4' energy: -132.826 flat angles P-C4'-P energy: -90.619 tors. eta vs tors. theta energy: -140.076 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1807.345807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.345807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.534376 (E_RNA) where: Base-Base interactions energy: -1222.706 where: short stacking energy: -522.075 Base-Backbone interact. energy: 4.133 local terms energy: -598.961861 where: bonds (distance) C4'-P energy: -118.053 bonds (distance) P-C4' energy: -141.921 flat angles C4'-P-C4' energy: -126.729 flat angles P-C4'-P energy: -88.784 tors. eta vs tors. theta energy: -123.475 Dist. restrs. and SS energy: 10.189 (S_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: 32 Temperature: 0.900000 Total energy: -2700.815095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.815095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.661927 (E_RNA) where: Base-Base interactions energy: -1838.934 where: short stacking energy: -812.594 Base-Backbone interact. energy: -1.607 local terms energy: -862.121788 where: bonds (distance) C4'-P energy: -158.227 bonds (distance) P-C4' energy: -172.802 flat angles C4'-P-C4' energy: -186.923 flat angles P-C4'-P energy: -120.963 tors. eta vs tors. theta energy: -223.208 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2574.456413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.456413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.942305 (E_RNA) where: Base-Base interactions energy: -1785.611 where: short stacking energy: -780.427 Base-Backbone interact. energy: 2.545 local terms energy: -799.875799 where: bonds (distance) C4'-P energy: -147.412 bonds (distance) P-C4' energy: -142.963 flat angles C4'-P-C4' energy: -174.488 flat angles P-C4'-P energy: -103.333 tors. eta vs tors. theta energy: -231.680 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2442.841914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.841914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.089064 (E_RNA) where: Base-Base interactions energy: -1628.536 where: short stacking energy: -724.215 Base-Backbone interact. energy: -2.926 local terms energy: -812.627101 where: bonds (distance) C4'-P energy: -148.359 bonds (distance) P-C4' energy: -152.634 flat angles C4'-P-C4' energy: -178.378 flat angles P-C4'-P energy: -122.516 tors. eta vs tors. theta energy: -210.740 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -2383.824146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.824146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.505627 (E_RNA) where: Base-Base interactions energy: -1622.061 where: short stacking energy: -714.237 Base-Backbone interact. energy: 0.676 local terms energy: -764.120825 where: bonds (distance) C4'-P energy: -144.227 bonds (distance) P-C4' energy: -147.928 flat angles C4'-P-C4' energy: -174.861 flat angles P-C4'-P energy: -104.346 tors. eta vs tors. theta energy: -192.759 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -2315.050157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.050157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.776355 (E_RNA) where: Base-Base interactions energy: -1590.241 where: short stacking energy: -673.912 Base-Backbone interact. energy: 1.807 local terms energy: -729.342187 where: bonds (distance) C4'-P energy: -134.173 bonds (distance) P-C4' energy: -155.708 flat angles C4'-P-C4' energy: -162.514 flat angles P-C4'-P energy: -101.680 tors. eta vs tors. theta energy: -175.268 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -2283.695809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.695809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.722210 (E_RNA) where: Base-Base interactions energy: -1564.008 where: short stacking energy: -653.103 Base-Backbone interact. energy: -4.857 local terms energy: -715.856736 where: bonds (distance) C4'-P energy: -121.380 bonds (distance) P-C4' energy: -150.140 flat angles C4'-P-C4' energy: -165.643 flat angles P-C4'-P energy: -103.412 tors. eta vs tors. theta energy: -175.281 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -2092.817421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.817421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.173238 (E_RNA) where: Base-Base interactions energy: -1382.358 where: short stacking energy: -568.419 Base-Backbone interact. energy: -0.283 local terms energy: -721.531653 where: bonds (distance) C4'-P energy: -144.658 bonds (distance) P-C4' energy: -166.453 flat angles C4'-P-C4' energy: -170.205 flat angles P-C4'-P energy: -92.940 tors. eta vs tors. theta energy: -147.275 Dist. restrs. and SS energy: 11.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -2060.681773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.681773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.614720 (E_RNA) where: Base-Base interactions energy: -1434.045 where: short stacking energy: -602.296 Base-Backbone interact. energy: 4.470 local terms energy: -634.039436 where: bonds (distance) C4'-P energy: -108.397 bonds (distance) P-C4' energy: -132.350 flat angles C4'-P-C4' energy: -151.903 flat angles P-C4'-P energy: -83.029 tors. eta vs tors. theta energy: -158.361 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1915.918168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.918168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.034640 (E_RNA) where: Base-Base interactions energy: -1296.568 where: short stacking energy: -548.616 Base-Backbone interact. energy: 5.019 local terms energy: -627.485815 where: bonds (distance) C4'-P energy: -120.911 bonds (distance) P-C4' energy: -131.907 flat angles C4'-P-C4' energy: -137.554 flat angles P-C4'-P energy: -98.293 tors. eta vs tors. theta energy: -138.821 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1786.626067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.626067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.973330 (E_RNA) where: Base-Base interactions energy: -1203.232 where: short stacking energy: -509.228 Base-Backbone interact. energy: -1.070 local terms energy: -585.671472 where: bonds (distance) C4'-P energy: -130.477 bonds (distance) P-C4' energy: -118.841 flat angles C4'-P-C4' energy: -137.671 flat angles P-C4'-P energy: -63.092 tors. eta vs tors. theta energy: -135.591 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: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2700.120322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.120322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.213831 (E_RNA) where: Base-Base interactions energy: -1818.978 where: short stacking energy: -782.379 Base-Backbone interact. energy: -1.558 local terms energy: -880.677933 where: bonds (distance) C4'-P energy: -166.629 bonds (distance) P-C4' energy: -151.474 flat angles C4'-P-C4' energy: -193.660 flat angles P-C4'-P energy: -143.718 tors. eta vs tors. theta energy: -225.197 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2547.974114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.974114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.854689 (E_RNA) where: Base-Base interactions energy: -1734.212 where: short stacking energy: -725.106 Base-Backbone interact. energy: 0.627 local terms energy: -820.269344 where: bonds (distance) C4'-P energy: -150.661 bonds (distance) P-C4' energy: -176.226 flat angles C4'-P-C4' energy: -185.068 flat angles P-C4'-P energy: -113.681 tors. eta vs tors. theta energy: -194.632 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: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2548.082766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.082766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.582560 (E_RNA) where: Base-Base interactions energy: -1691.837 where: short stacking energy: -741.977 Base-Backbone interact. energy: 1.246 local terms energy: -858.991722 where: bonds (distance) C4'-P energy: -172.858 bonds (distance) P-C4' energy: -149.299 flat angles C4'-P-C4' energy: -192.245 flat angles P-C4'-P energy: -122.701 tors. eta vs tors. theta energy: -221.888 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2380.475760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.475760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.855367 (E_RNA) where: Base-Base interactions energy: -1636.156 where: short stacking energy: -699.921 Base-Backbone interact. energy: 4.037 local terms energy: -749.736077 where: bonds (distance) C4'-P energy: -147.695 bonds (distance) P-C4' energy: -140.618 flat angles C4'-P-C4' energy: -173.781 flat angles P-C4'-P energy: -104.253 tors. eta vs tors. theta energy: -183.389 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -2260.983627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.983627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.322881 (E_RNA) where: Base-Base interactions energy: -1534.647 where: short stacking energy: -688.391 Base-Backbone interact. energy: 3.001 local terms energy: -730.676907 where: bonds (distance) C4'-P energy: -139.417 bonds (distance) P-C4' energy: -142.101 flat angles C4'-P-C4' energy: -163.934 flat angles P-C4'-P energy: -103.518 tors. eta vs tors. theta energy: -181.707 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -2193.289653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.289653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.995009 (E_RNA) where: Base-Base interactions energy: -1488.964 where: short stacking energy: -625.227 Base-Backbone interact. energy: 0.136 local terms energy: -707.167083 where: bonds (distance) C4'-P energy: -148.070 bonds (distance) P-C4' energy: -146.696 flat angles C4'-P-C4' energy: -152.449 flat angles P-C4'-P energy: -92.040 tors. eta vs tors. theta energy: -167.914 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -2060.261285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.261285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.246051 (E_RNA) where: Base-Base interactions energy: -1372.135 where: short stacking energy: -609.730 Base-Backbone interact. energy: -0.703 local terms energy: -695.407183 where: bonds (distance) C4'-P energy: -139.266 bonds (distance) P-C4' energy: -132.128 flat angles C4'-P-C4' energy: -166.763 flat angles P-C4'-P energy: -95.338 tors. eta vs tors. theta energy: -161.912 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -2034.931006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.931006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.572958 (E_RNA) where: Base-Base interactions energy: -1332.848 where: short stacking energy: -572.239 Base-Backbone interact. energy: -1.122 local terms energy: -703.602769 where: bonds (distance) C4'-P energy: -159.501 bonds (distance) P-C4' energy: -129.801 flat angles C4'-P-C4' energy: -152.462 flat angles P-C4'-P energy: -108.334 tors. eta vs tors. theta energy: -153.505 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1892.144994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.144994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.778196 (E_RNA) where: Base-Base interactions energy: -1292.954 where: short stacking energy: -557.415 Base-Backbone interact. energy: -1.664 local terms energy: -600.159969 where: bonds (distance) C4'-P energy: -120.201 bonds (distance) P-C4' energy: -122.544 flat angles C4'-P-C4' energy: -125.378 flat angles P-C4'-P energy: -95.000 tors. eta vs tors. theta energy: -137.038 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1872.840203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.840203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.570322 (E_RNA) where: Base-Base interactions energy: -1271.175 where: short stacking energy: -529.970 Base-Backbone interact. energy: -2.553 local terms energy: -601.842064 where: bonds (distance) C4'-P energy: -134.809 bonds (distance) P-C4' energy: -127.130 flat angles C4'-P-C4' energy: -141.948 flat angles P-C4'-P energy: -80.357 tors. eta vs tors. theta energy: -117.599 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2681.054671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.054671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.565621 (E_RNA) where: Base-Base interactions energy: -1834.743 where: short stacking energy: -813.780 Base-Backbone interact. energy: -5.028 local terms energy: -842.794618 where: bonds (distance) C4'-P energy: -146.723 bonds (distance) P-C4' energy: -165.005 flat angles C4'-P-C4' energy: -190.705 flat angles P-C4'-P energy: -129.295 tors. eta vs tors. theta energy: -211.067 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2555.716566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.716566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.348005 (E_RNA) where: Base-Base interactions energy: -1728.386 where: short stacking energy: -768.163 Base-Backbone interact. energy: -2.933 local terms energy: -833.028688 where: bonds (distance) C4'-P energy: -151.681 bonds (distance) P-C4' energy: -155.521 flat angles C4'-P-C4' energy: -185.843 flat angles P-C4'-P energy: -124.438 tors. eta vs tors. theta energy: -215.545 Dist. restrs. and SS energy: 8.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2469.867211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.867211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.728369 (E_RNA) where: Base-Base interactions energy: -1677.411 where: short stacking energy: -738.005 Base-Backbone interact. energy: -2.318 local terms energy: -790.998775 where: bonds (distance) C4'-P energy: -127.092 bonds (distance) P-C4' energy: -179.705 flat angles C4'-P-C4' energy: -165.370 flat angles P-C4'-P energy: -117.123 tors. eta vs tors. theta energy: -201.709 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2346.829555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.829555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.387892 (E_RNA) where: Base-Base interactions energy: -1577.362 where: short stacking energy: -672.636 Base-Backbone interact. energy: -2.489 local terms energy: -768.536951 where: bonds (distance) C4'-P energy: -134.704 bonds (distance) P-C4' energy: -162.520 flat angles C4'-P-C4' energy: -173.446 flat angles P-C4'-P energy: -106.334 tors. eta vs tors. theta energy: -191.532 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -2271.704515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.704515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.191509 (E_RNA) where: Base-Base interactions energy: -1508.228 where: short stacking energy: -695.161 Base-Backbone interact. energy: 1.421 local terms energy: -768.384563 where: bonds (distance) C4'-P energy: -140.968 bonds (distance) P-C4' energy: -156.072 flat angles C4'-P-C4' energy: -170.154 flat angles P-C4'-P energy: -91.574 tors. eta vs tors. theta energy: -209.616 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: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -2278.230930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.230930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.703505 (E_RNA) where: Base-Base interactions energy: -1544.373 where: short stacking energy: -642.685 Base-Backbone interact. energy: -1.484 local terms energy: -734.846368 where: bonds (distance) C4'-P energy: -148.311 bonds (distance) P-C4' energy: -137.001 flat angles C4'-P-C4' energy: -171.813 flat angles P-C4'-P energy: -100.711 tors. eta vs tors. theta energy: -177.010 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -2082.103821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.103821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.118191 (E_RNA) where: Base-Base interactions energy: -1419.983 where: short stacking energy: -599.346 Base-Backbone interact. energy: 1.345 local terms energy: -677.480479 where: bonds (distance) C4'-P energy: -128.908 bonds (distance) P-C4' energy: -135.206 flat angles C4'-P-C4' energy: -156.823 flat angles P-C4'-P energy: -93.710 tors. eta vs tors. theta energy: -162.834 Dist. restrs. and SS energy: 14.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -2017.535867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.535867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.411843 (E_RNA) where: Base-Base interactions energy: -1350.131 where: short stacking energy: -560.063 Base-Backbone interact. energy: -2.621 local terms energy: -669.660204 where: bonds (distance) C4'-P energy: -128.861 bonds (distance) P-C4' energy: -119.795 flat angles C4'-P-C4' energy: -163.343 flat angles P-C4'-P energy: -104.169 tors. eta vs tors. theta energy: -153.492 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1910.152163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.152163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.893196 (E_RNA) where: Base-Base interactions energy: -1287.141 where: short stacking energy: -563.883 Base-Backbone interact. energy: -4.106 local terms energy: -621.645812 where: bonds (distance) C4'-P energy: -121.927 bonds (distance) P-C4' energy: -124.500 flat angles C4'-P-C4' energy: -136.350 flat angles P-C4'-P energy: -75.880 tors. eta vs tors. theta energy: -162.989 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: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1856.492936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.492936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.475968 (E_RNA) where: Base-Base interactions energy: -1245.492 where: short stacking energy: -522.897 Base-Backbone interact. energy: -2.997 local terms energy: -614.986098 where: bonds (distance) C4'-P energy: -136.756 bonds (distance) P-C4' energy: -133.295 flat angles C4'-P-C4' energy: -135.733 flat angles P-C4'-P energy: -89.886 tors. eta vs tors. theta energy: -119.317 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2670.168467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.168467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.259389 (E_RNA) where: Base-Base interactions energy: -1852.710 where: short stacking energy: -825.506 Base-Backbone interact. energy: 1.969 local terms energy: -820.517848 where: bonds (distance) C4'-P energy: -147.716 bonds (distance) P-C4' energy: -141.401 flat angles C4'-P-C4' energy: -188.712 flat angles P-C4'-P energy: -123.547 tors. eta vs tors. theta energy: -219.142 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2609.915335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.915335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.414254 (E_RNA) where: Base-Base interactions energy: -1788.406 where: short stacking energy: -755.430 Base-Backbone interact. energy: -2.253 local terms energy: -826.754748 where: bonds (distance) C4'-P energy: -149.669 bonds (distance) P-C4' energy: -169.859 flat angles C4'-P-C4' energy: -173.185 flat angles P-C4'-P energy: -118.729 tors. eta vs tors. theta energy: -215.313 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2510.364574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.364574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.003695 (E_RNA) where: Base-Base interactions energy: -1663.858 where: short stacking energy: -712.941 Base-Backbone interact. energy: -2.416 local terms energy: -845.729805 where: bonds (distance) C4'-P energy: -159.103 bonds (distance) P-C4' energy: -160.464 flat angles C4'-P-C4' energy: -182.273 flat angles P-C4'-P energy: -128.266 tors. eta vs tors. theta energy: -215.624 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2378.923065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.923065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.975582 (E_RNA) where: Base-Base interactions energy: -1618.549 where: short stacking energy: -698.995 Base-Backbone interact. energy: 3.852 local terms energy: -765.277905 where: bonds (distance) C4'-P energy: -146.830 bonds (distance) P-C4' energy: -150.693 flat angles C4'-P-C4' energy: -173.552 flat angles P-C4'-P energy: -102.167 tors. eta vs tors. theta energy: -192.036 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -2227.916547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.916547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.518288 (E_RNA) where: Base-Base interactions energy: -1507.065 where: short stacking energy: -645.461 Base-Backbone interact. energy: -0.284 local terms energy: -723.169810 where: bonds (distance) C4'-P energy: -136.182 bonds (distance) P-C4' energy: -140.503 flat angles C4'-P-C4' energy: -174.587 flat angles P-C4'-P energy: -96.492 tors. eta vs tors. theta energy: -175.406 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -2275.686134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.686134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.559749 (E_RNA) where: Base-Base interactions energy: -1562.960 where: short stacking energy: -646.480 Base-Backbone interact. energy: 1.145 local terms energy: -719.744829 where: bonds (distance) C4'-P energy: -149.659 bonds (distance) P-C4' energy: -134.429 flat angles C4'-P-C4' energy: -172.902 flat angles P-C4'-P energy: -90.325 tors. eta vs tors. theta energy: -172.430 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -2104.788100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.788100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.321494 (E_RNA) where: Base-Base interactions energy: -1406.301 where: short stacking energy: -600.386 Base-Backbone interact. energy: 0.313 local terms energy: -708.334273 where: bonds (distance) C4'-P energy: -124.943 bonds (distance) P-C4' energy: -165.471 flat angles C4'-P-C4' energy: -154.594 flat angles P-C4'-P energy: -108.155 tors. eta vs tors. theta energy: -155.171 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -2015.735494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.735494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.598546 (E_RNA) where: Base-Base interactions energy: -1371.433 where: short stacking energy: -614.522 Base-Backbone interact. energy: 0.214 local terms energy: -647.379921 where: bonds (distance) C4'-P energy: -124.502 bonds (distance) P-C4' energy: -136.909 flat angles C4'-P-C4' energy: -148.550 flat angles P-C4'-P energy: -89.457 tors. eta vs tors. theta energy: -147.962 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: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1878.588535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.588535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.184261 (E_RNA) where: Base-Base interactions energy: -1296.318 where: short stacking energy: -548.304 Base-Backbone interact. energy: -1.316 local terms energy: -584.550374 where: bonds (distance) C4'-P energy: -111.469 bonds (distance) P-C4' energy: -122.838 flat angles C4'-P-C4' energy: -140.007 flat angles P-C4'-P energy: -74.223 tors. eta vs tors. theta energy: -136.014 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1822.201909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.201909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.620229 (E_RNA) where: Base-Base interactions energy: -1227.357 where: short stacking energy: -474.410 Base-Backbone interact. energy: -0.678 local terms energy: -596.585447 where: bonds (distance) C4'-P energy: -112.449 bonds (distance) P-C4' energy: -154.127 flat angles C4'-P-C4' energy: -128.767 flat angles P-C4'-P energy: -83.102 tors. eta vs tors. theta energy: -118.141 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2759.967141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.967141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.365334 (E_RNA) where: Base-Base interactions energy: -1880.759 where: short stacking energy: -817.095 Base-Backbone interact. energy: -3.480 local terms energy: -877.126564 where: bonds (distance) C4'-P energy: -157.073 bonds (distance) P-C4' energy: -171.695 flat angles C4'-P-C4' energy: -177.595 flat angles P-C4'-P energy: -130.200 tors. eta vs tors. theta energy: -240.563 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2590.228293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.228293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.112936 (E_RNA) where: Base-Base interactions energy: -1776.827 where: short stacking energy: -774.695 Base-Backbone interact. energy: -4.112 local terms energy: -819.173429 where: bonds (distance) C4'-P energy: -153.598 bonds (distance) P-C4' energy: -144.015 flat angles C4'-P-C4' energy: -190.447 flat angles P-C4'-P energy: -115.653 tors. eta vs tors. theta energy: -215.460 Dist. restrs. and SS energy: 9.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2504.053701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.053701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.089743 (E_RNA) where: Base-Base interactions energy: -1691.030 where: short stacking energy: -725.209 Base-Backbone interact. energy: -2.679 local terms energy: -812.380508 where: bonds (distance) C4'-P energy: -151.995 bonds (distance) P-C4' energy: -151.489 flat angles C4'-P-C4' energy: -169.030 flat angles P-C4'-P energy: -122.021 tors. eta vs tors. theta energy: -217.846 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2366.896624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.896624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.112635 (E_RNA) where: Base-Base interactions energy: -1602.742 where: short stacking energy: -675.484 Base-Backbone interact. energy: 2.343 local terms energy: -767.713250 where: bonds (distance) C4'-P energy: -148.391 bonds (distance) P-C4' energy: -162.107 flat angles C4'-P-C4' energy: -164.408 flat angles P-C4'-P energy: -97.417 tors. eta vs tors. theta energy: -195.391 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2289.766429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.766429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.173591 (E_RNA) where: Base-Base interactions energy: -1553.933 where: short stacking energy: -646.747 Base-Backbone interact. energy: 3.741 local terms energy: -741.981471 where: bonds (distance) C4'-P energy: -143.636 bonds (distance) P-C4' energy: -150.893 flat angles C4'-P-C4' energy: -158.051 flat angles P-C4'-P energy: -108.141 tors. eta vs tors. theta energy: -181.261 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -2154.480678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.480678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.271420 (E_RNA) where: Base-Base interactions energy: -1438.081 where: short stacking energy: -611.267 Base-Backbone interact. energy: -3.308 local terms energy: -716.882494 where: bonds (distance) C4'-P energy: -135.039 bonds (distance) P-C4' energy: -151.475 flat angles C4'-P-C4' energy: -163.007 flat angles P-C4'-P energy: -101.578 tors. eta vs tors. theta energy: -165.784 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -2067.191839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.191839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.676750 (E_RNA) where: Base-Base interactions energy: -1399.416 where: short stacking energy: -616.136 Base-Backbone interact. energy: 2.172 local terms energy: -672.432520 where: bonds (distance) C4'-P energy: -130.051 bonds (distance) P-C4' energy: -112.346 flat angles C4'-P-C4' energy: -156.218 flat angles P-C4'-P energy: -93.725 tors. eta vs tors. theta energy: -180.092 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1976.044768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.044768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.483469 (E_RNA) where: Base-Base interactions energy: -1310.658 where: short stacking energy: -541.353 Base-Backbone interact. energy: -2.503 local terms energy: -667.322464 where: bonds (distance) C4'-P energy: -127.161 bonds (distance) P-C4' energy: -123.626 flat angles C4'-P-C4' energy: -148.306 flat angles P-C4'-P energy: -123.423 tors. eta vs tors. theta energy: -144.806 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1897.431152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.431152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.716246 (E_RNA) where: Base-Base interactions energy: -1301.059 where: short stacking energy: -538.862 Base-Backbone interact. energy: -2.113 local terms energy: -595.544097 where: bonds (distance) C4'-P energy: -122.680 bonds (distance) P-C4' energy: -121.883 flat angles C4'-P-C4' energy: -143.085 flat angles P-C4'-P energy: -78.022 tors. eta vs tors. theta energy: -129.873 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1838.659603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.659603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.845564 (E_RNA) where: Base-Base interactions energy: -1241.440 where: short stacking energy: -516.382 Base-Backbone interact. energy: 1.659 local terms energy: -606.065170 where: bonds (distance) C4'-P energy: -143.867 bonds (distance) P-C4' energy: -133.958 flat angles C4'-P-C4' energy: -126.515 flat angles P-C4'-P energy: -79.425 tors. eta vs tors. theta energy: -122.300 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2693.638476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.638476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.734111 (E_RNA) where: Base-Base interactions energy: -1832.619 where: short stacking energy: -803.104 Base-Backbone interact. energy: -5.374 local terms energy: -856.741368 where: bonds (distance) C4'-P energy: -166.394 bonds (distance) P-C4' energy: -151.612 flat angles C4'-P-C4' energy: -188.802 flat angles P-C4'-P energy: -119.624 tors. eta vs tors. theta energy: -230.310 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2598.965518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.965518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.493908 (E_RNA) where: Base-Base interactions energy: -1759.091 where: short stacking energy: -751.551 Base-Backbone interact. energy: -4.216 local terms energy: -843.187393 where: bonds (distance) C4'-P energy: -152.640 bonds (distance) P-C4' energy: -168.878 flat angles C4'-P-C4' energy: -172.108 flat angles P-C4'-P energy: -127.267 tors. eta vs tors. theta energy: -222.295 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2492.196897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.196897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.570112 (E_RNA) where: Base-Base interactions energy: -1674.313 where: short stacking energy: -752.145 Base-Backbone interact. energy: -1.811 local terms energy: -818.446159 where: bonds (distance) C4'-P energy: -160.961 bonds (distance) P-C4' energy: -171.495 flat angles C4'-P-C4' energy: -169.737 flat angles P-C4'-P energy: -100.243 tors. eta vs tors. theta energy: -216.010 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2395.076737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.076737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.310431 (E_RNA) where: Base-Base interactions energy: -1619.669 where: short stacking energy: -720.981 Base-Backbone interact. energy: -3.247 local terms energy: -773.394761 where: bonds (distance) C4'-P energy: -132.915 bonds (distance) P-C4' energy: -157.092 flat angles C4'-P-C4' energy: -163.981 flat angles P-C4'-P energy: -114.694 tors. eta vs tors. theta energy: -204.713 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -2326.454715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.454715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.867811 (E_RNA) where: Base-Base interactions energy: -1571.720 where: short stacking energy: -668.058 Base-Backbone interact. energy: -1.433 local terms energy: -755.714342 where: bonds (distance) C4'-P energy: -145.395 bonds (distance) P-C4' energy: -152.496 flat angles C4'-P-C4' energy: -162.881 flat angles P-C4'-P energy: -103.705 tors. eta vs tors. theta energy: -191.237 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -2197.208135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.208135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.294350 (E_RNA) where: Base-Base interactions energy: -1493.865 where: short stacking energy: -650.737 Base-Backbone interact. energy: 1.813 local terms energy: -707.242644 where: bonds (distance) C4'-P energy: -119.924 bonds (distance) P-C4' energy: -141.279 flat angles C4'-P-C4' energy: -176.495 flat angles P-C4'-P energy: -94.621 tors. eta vs tors. theta energy: -174.924 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: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -2153.274423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.274423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.375643 (E_RNA) where: Base-Base interactions energy: -1444.492 where: short stacking energy: -637.805 Base-Backbone interact. energy: -0.563 local terms energy: -711.320267 where: bonds (distance) C4'-P energy: -128.447 bonds (distance) P-C4' energy: -144.220 flat angles C4'-P-C4' energy: -158.839 flat angles P-C4'-P energy: -92.583 tors. eta vs tors. theta energy: -187.231 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: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1968.264879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.264879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.807087 (E_RNA) where: Base-Base interactions energy: -1323.980 where: short stacking energy: -551.082 Base-Backbone interact. energy: -0.078 local terms energy: -648.749619 where: bonds (distance) C4'-P energy: -137.429 bonds (distance) P-C4' energy: -135.143 flat angles C4'-P-C4' energy: -147.761 flat angles P-C4'-P energy: -80.235 tors. eta vs tors. theta energy: -148.183 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1921.978412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.978412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.747857 (E_RNA) where: Base-Base interactions energy: -1295.435 where: short stacking energy: -559.010 Base-Backbone interact. energy: 1.190 local terms energy: -630.503355 where: bonds (distance) C4'-P energy: -115.433 bonds (distance) P-C4' energy: -125.859 flat angles C4'-P-C4' energy: -151.497 flat angles P-C4'-P energy: -100.048 tors. eta vs tors. theta energy: -137.666 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1813.120405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.120405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.497444 (E_RNA) where: Base-Base interactions energy: -1261.629 where: short stacking energy: -508.721 Base-Backbone interact. energy: -1.951 local terms energy: -553.916960 where: bonds (distance) C4'-P energy: -99.704 bonds (distance) P-C4' energy: -115.611 flat angles C4'-P-C4' energy: -126.794 flat angles P-C4'-P energy: -82.698 tors. eta vs tors. theta energy: -129.110 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2711.680291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.680291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.282035 (E_RNA) where: Base-Base interactions energy: -1853.778 where: short stacking energy: -803.154 Base-Backbone interact. energy: -5.051 local terms energy: -854.452907 where: bonds (distance) C4'-P energy: -158.676 bonds (distance) P-C4' energy: -158.318 flat angles C4'-P-C4' energy: -193.064 flat angles P-C4'-P energy: -125.520 tors. eta vs tors. theta energy: -218.876 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2629.379341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.379341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.844295 (E_RNA) where: Base-Base interactions energy: -1780.877 where: short stacking energy: -812.897 Base-Backbone interact. energy: 1.857 local terms energy: -858.824584 where: bonds (distance) C4'-P energy: -143.740 bonds (distance) P-C4' energy: -161.516 flat angles C4'-P-C4' energy: -187.992 flat angles P-C4'-P energy: -116.847 tors. eta vs tors. theta energy: -248.729 Dist. restrs. and SS energy: 8.465 (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: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2492.340667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.340667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.040523 (E_RNA) where: Base-Base interactions energy: -1711.751 where: short stacking energy: -735.231 Base-Backbone interact. energy: -2.576 local terms energy: -779.713091 where: bonds (distance) C4'-P energy: -143.737 bonds (distance) P-C4' energy: -147.894 flat angles C4'-P-C4' energy: -179.321 flat angles P-C4'-P energy: -106.191 tors. eta vs tors. theta energy: -202.569 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: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2374.317837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.317837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.746591 (E_RNA) where: Base-Base interactions energy: -1600.015 where: short stacking energy: -694.596 Base-Backbone interact. energy: 0.332 local terms energy: -776.062829 where: bonds (distance) C4'-P energy: -147.225 bonds (distance) P-C4' energy: -165.980 flat angles C4'-P-C4' energy: -174.919 flat angles P-C4'-P energy: -91.972 tors. eta vs tors. theta energy: -195.967 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -2371.590370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.590370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.633276 (E_RNA) where: Base-Base interactions energy: -1644.968 where: short stacking energy: -704.861 Base-Backbone interact. energy: -3.507 local terms energy: -725.158573 where: bonds (distance) C4'-P energy: -136.661 bonds (distance) P-C4' energy: -148.487 flat angles C4'-P-C4' energy: -148.725 flat angles P-C4'-P energy: -101.862 tors. eta vs tors. theta energy: -189.424 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -2166.770176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.770176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.985996 (E_RNA) where: Base-Base interactions energy: -1438.671 where: short stacking energy: -612.932 Base-Backbone interact. energy: 3.420 local terms energy: -732.734422 where: bonds (distance) C4'-P energy: -148.588 bonds (distance) P-C4' energy: -151.180 flat angles C4'-P-C4' energy: -159.524 flat angles P-C4'-P energy: -104.999 tors. eta vs tors. theta energy: -168.444 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -2124.186818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.186818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.147852 (E_RNA) where: Base-Base interactions energy: -1426.382 where: short stacking energy: -603.624 Base-Backbone interact. energy: -3.751 local terms energy: -697.014823 where: bonds (distance) C4'-P energy: -145.899 bonds (distance) P-C4' energy: -130.395 flat angles C4'-P-C4' energy: -149.280 flat angles P-C4'-P energy: -101.780 tors. eta vs tors. theta energy: -169.660 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1990.189617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.189617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.224382 (E_RNA) where: Base-Base interactions energy: -1330.896 where: short stacking energy: -570.804 Base-Backbone interact. energy: -0.695 local terms energy: -660.632643 where: bonds (distance) C4'-P energy: -126.762 bonds (distance) P-C4' energy: -126.457 flat angles C4'-P-C4' energy: -155.979 flat angles P-C4'-P energy: -89.940 tors. eta vs tors. theta energy: -161.494 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1888.337986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.337986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.205475 (E_RNA) where: Base-Base interactions energy: -1299.211 where: short stacking energy: -537.810 Base-Backbone interact. energy: -0.722 local terms energy: -593.272425 where: bonds (distance) C4'-P energy: -121.741 bonds (distance) P-C4' energy: -133.840 flat angles C4'-P-C4' energy: -140.142 flat angles P-C4'-P energy: -77.329 tors. eta vs tors. theta energy: -120.221 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1834.124835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.124835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.061740 (E_RNA) where: Base-Base interactions energy: -1310.301 where: short stacking energy: -528.122 Base-Backbone interact. energy: -0.955 local terms energy: -530.806035 where: bonds (distance) C4'-P energy: -120.870 bonds (distance) P-C4' energy: -95.790 flat angles C4'-P-C4' energy: -137.000 flat angles P-C4'-P energy: -68.766 tors. eta vs tors. theta energy: -108.380 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2666.684455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.684455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.634102 (E_RNA) where: Base-Base interactions energy: -1835.944 where: short stacking energy: -770.095 Base-Backbone interact. energy: -1.540 local terms energy: -830.150281 where: bonds (distance) C4'-P energy: -150.395 bonds (distance) P-C4' energy: -170.826 flat angles C4'-P-C4' energy: -170.450 flat angles P-C4'-P energy: -120.080 tors. eta vs tors. theta energy: -218.400 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2574.728476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.728476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.780884 (E_RNA) where: Base-Base interactions energy: -1760.389 where: short stacking energy: -748.049 Base-Backbone interact. energy: 10.445 local terms energy: -831.837090 where: bonds (distance) C4'-P energy: -169.600 bonds (distance) P-C4' energy: -153.915 flat angles C4'-P-C4' energy: -174.576 flat angles P-C4'-P energy: -112.716 tors. eta vs tors. theta energy: -221.030 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: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2507.532957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.532957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.030045 (E_RNA) where: Base-Base interactions energy: -1694.214 where: short stacking energy: -731.318 Base-Backbone interact. energy: 3.289 local terms energy: -818.104766 where: bonds (distance) C4'-P energy: -144.504 bonds (distance) P-C4' energy: -169.583 flat angles C4'-P-C4' energy: -180.433 flat angles P-C4'-P energy: -119.491 tors. eta vs tors. theta energy: -204.094 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2455.546013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.546013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.605309 (E_RNA) where: Base-Base interactions energy: -1691.733 where: short stacking energy: -718.679 Base-Backbone interact. energy: -1.747 local terms energy: -764.125488 where: bonds (distance) C4'-P energy: -143.719 bonds (distance) P-C4' energy: -126.298 flat angles C4'-P-C4' energy: -186.400 flat angles P-C4'-P energy: -108.748 tors. eta vs tors. theta energy: -198.960 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -2297.496067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.496067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.153421 (E_RNA) where: Base-Base interactions energy: -1538.842 where: short stacking energy: -698.899 Base-Backbone interact. energy: 0.800 local terms energy: -761.111357 where: bonds (distance) C4'-P energy: -136.624 bonds (distance) P-C4' energy: -168.433 flat angles C4'-P-C4' energy: -171.349 flat angles P-C4'-P energy: -95.102 tors. eta vs tors. theta energy: -189.604 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -2189.082471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.082471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.808311 (E_RNA) where: Base-Base interactions energy: -1453.034 where: short stacking energy: -661.044 Base-Backbone interact. energy: 1.987 local terms energy: -740.761090 where: bonds (distance) C4'-P energy: -159.251 bonds (distance) P-C4' energy: -155.392 flat angles C4'-P-C4' energy: -163.740 flat angles P-C4'-P energy: -89.908 tors. eta vs tors. theta energy: -172.469 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: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -2103.309811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.309811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.974922 (E_RNA) where: Base-Base interactions energy: -1429.566 where: short stacking energy: -621.790 Base-Backbone interact. energy: 1.830 local terms energy: -678.238391 where: bonds (distance) C4'-P energy: -131.100 bonds (distance) P-C4' energy: -149.207 flat angles C4'-P-C4' energy: -152.056 flat angles P-C4'-P energy: -78.587 tors. eta vs tors. theta energy: -167.287 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: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1992.663486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.663486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.111813 (E_RNA) where: Base-Base interactions energy: -1343.668 where: short stacking energy: -567.726 Base-Backbone interact. energy: -1.873 local terms energy: -650.570884 where: bonds (distance) C4'-P energy: -107.350 bonds (distance) P-C4' energy: -144.967 flat angles C4'-P-C4' energy: -151.585 flat angles P-C4'-P energy: -92.170 tors. eta vs tors. theta energy: -154.499 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1958.187958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.187958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.778986 (E_RNA) where: Base-Base interactions energy: -1325.393 where: short stacking energy: -544.468 Base-Backbone interact. energy: 3.952 local terms energy: -640.337553 where: bonds (distance) C4'-P energy: -116.735 bonds (distance) P-C4' energy: -125.283 flat angles C4'-P-C4' energy: -153.823 flat angles P-C4'-P energy: -91.165 tors. eta vs tors. theta energy: -153.332 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1839.597881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.597881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.751729 (E_RNA) where: Base-Base interactions energy: -1297.579 where: short stacking energy: -522.134 Base-Backbone interact. energy: -1.576 local terms energy: -546.597499 where: bonds (distance) C4'-P energy: -106.371 bonds (distance) P-C4' energy: -118.941 flat angles C4'-P-C4' energy: -130.208 flat angles P-C4'-P energy: -74.817 tors. eta vs tors. theta energy: -116.262 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2682.102867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.102867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.874351 (E_RNA) where: Base-Base interactions energy: -1827.606 where: short stacking energy: -756.363 Base-Backbone interact. energy: -7.978 local terms energy: -848.290271 where: bonds (distance) C4'-P energy: -164.413 bonds (distance) P-C4' energy: -155.064 flat angles C4'-P-C4' energy: -185.409 flat angles P-C4'-P energy: -122.558 tors. eta vs tors. theta energy: -220.847 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2580.638353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.638353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.631543 (E_RNA) where: Base-Base interactions energy: -1756.205 where: short stacking energy: -760.136 Base-Backbone interact. energy: 5.611 local terms energy: -834.037024 where: bonds (distance) C4'-P energy: -170.540 bonds (distance) P-C4' energy: -164.166 flat angles C4'-P-C4' energy: -186.170 flat angles P-C4'-P energy: -117.869 tors. eta vs tors. theta energy: -195.292 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: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2529.713835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.713835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.225159 (E_RNA) where: Base-Base interactions energy: -1712.589 where: short stacking energy: -735.961 Base-Backbone interact. energy: -1.644 local terms energy: -816.992577 where: bonds (distance) C4'-P energy: -159.333 bonds (distance) P-C4' energy: -157.699 flat angles C4'-P-C4' energy: -169.303 flat angles P-C4'-P energy: -121.910 tors. eta vs tors. theta energy: -208.748 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2485.033194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.033194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.949293 (E_RNA) where: Base-Base interactions energy: -1677.913 where: short stacking energy: -738.224 Base-Backbone interact. energy: -4.820 local terms energy: -804.216355 where: bonds (distance) C4'-P energy: -151.499 bonds (distance) P-C4' energy: -141.768 flat angles C4'-P-C4' energy: -185.614 flat angles P-C4'-P energy: -116.461 tors. eta vs tors. theta energy: -208.874 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2306.537932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.537932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.653208 (E_RNA) where: Base-Base interactions energy: -1549.449 where: short stacking energy: -684.664 Base-Backbone interact. energy: -0.752 local terms energy: -759.452549 where: bonds (distance) C4'-P energy: -147.708 bonds (distance) P-C4' energy: -146.602 flat angles C4'-P-C4' energy: -163.920 flat angles P-C4'-P energy: -114.229 tors. eta vs tors. theta energy: -186.993 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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -2191.408480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.408480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.326872 (E_RNA) where: Base-Base interactions energy: -1482.031 where: short stacking energy: -659.422 Base-Backbone interact. energy: -1.790 local terms energy: -709.506494 where: bonds (distance) C4'-P energy: -94.129 bonds (distance) P-C4' energy: -140.248 flat angles C4'-P-C4' energy: -170.670 flat angles P-C4'-P energy: -120.509 tors. eta vs tors. theta energy: -183.952 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -2152.579888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.579888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.459553 (E_RNA) where: Base-Base interactions energy: -1453.914 where: short stacking energy: -628.006 Base-Backbone interact. energy: 0.077 local terms energy: -702.623027 where: bonds (distance) C4'-P energy: -149.754 bonds (distance) P-C4' energy: -138.027 flat angles C4'-P-C4' energy: -150.978 flat angles P-C4'-P energy: -97.526 tors. eta vs tors. theta energy: -166.337 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1991.430590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.430590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.487802 (E_RNA) where: Base-Base interactions energy: -1372.878 where: short stacking energy: -590.292 Base-Backbone interact. energy: -2.808 local terms energy: -618.800832 where: bonds (distance) C4'-P energy: -127.653 bonds (distance) P-C4' energy: -113.666 flat angles C4'-P-C4' energy: -128.779 flat angles P-C4'-P energy: -98.336 tors. eta vs tors. theta energy: -150.367 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1877.042940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.042940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.484840 (E_RNA) where: Base-Base interactions energy: -1301.437 where: short stacking energy: -517.993 Base-Backbone interact. energy: -0.920 local terms energy: -577.128452 where: bonds (distance) C4'-P energy: -104.102 bonds (distance) P-C4' energy: -114.478 flat angles C4'-P-C4' energy: -129.070 flat angles P-C4'-P energy: -96.019 tors. eta vs tors. theta energy: -133.459 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: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1866.623139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.623139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.012427 (E_RNA) where: Base-Base interactions energy: -1260.738 where: short stacking energy: -518.837 Base-Backbone interact. energy: 1.329 local terms energy: -610.603892 where: bonds (distance) C4'-P energy: -123.640 bonds (distance) P-C4' energy: -133.729 flat angles C4'-P-C4' energy: -145.804 flat angles P-C4'-P energy: -75.688 tors. eta vs tors. theta energy: -131.743 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: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2629.005056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.005056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.138361 (E_RNA) where: Base-Base interactions energy: -1788.836 where: short stacking energy: -776.238 Base-Backbone interact. energy: 0.095 local terms energy: -841.397192 where: bonds (distance) C4'-P energy: -159.703 bonds (distance) P-C4' energy: -166.471 flat angles C4'-P-C4' energy: -192.035 flat angles P-C4'-P energy: -107.860 tors. eta vs tors. theta energy: -215.328 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2588.351094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.351094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.174259 (E_RNA) where: Base-Base interactions energy: -1753.521 where: short stacking energy: -793.428 Base-Backbone interact. energy: 1.057 local terms energy: -840.710207 where: bonds (distance) C4'-P energy: -175.910 bonds (distance) P-C4' energy: -146.109 flat angles C4'-P-C4' energy: -172.538 flat angles P-C4'-P energy: -114.221 tors. eta vs tors. theta energy: -231.932 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: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2466.924545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.924545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.602177 (E_RNA) where: Base-Base interactions energy: -1673.023 where: short stacking energy: -704.345 Base-Backbone interact. energy: -1.951 local terms energy: -793.629018 where: bonds (distance) C4'-P energy: -152.661 bonds (distance) P-C4' energy: -156.087 flat angles C4'-P-C4' energy: -170.237 flat angles P-C4'-P energy: -114.870 tors. eta vs tors. theta energy: -199.774 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2466.833727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.833727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.142665 (E_RNA) where: Base-Base interactions energy: -1691.285 where: short stacking energy: -724.090 Base-Backbone interact. energy: -1.010 local terms energy: -777.847185 where: bonds (distance) C4'-P energy: -153.077 bonds (distance) P-C4' energy: -144.831 flat angles C4'-P-C4' energy: -161.543 flat angles P-C4'-P energy: -105.982 tors. eta vs tors. theta energy: -212.413 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -2304.741053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.741053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.198248 (E_RNA) where: Base-Base interactions energy: -1524.723 where: short stacking energy: -679.925 Base-Backbone interact. energy: -2.565 local terms energy: -778.910280 where: bonds (distance) C4'-P energy: -146.890 bonds (distance) P-C4' energy: -157.723 flat angles C4'-P-C4' energy: -173.526 flat angles P-C4'-P energy: -110.389 tors. eta vs tors. theta energy: -190.383 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -2200.557856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.557856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.337251 (E_RNA) where: Base-Base interactions energy: -1443.268 where: short stacking energy: -617.996 Base-Backbone interact. energy: -4.340 local terms energy: -756.729006 where: bonds (distance) C4'-P energy: -158.140 bonds (distance) P-C4' energy: -145.651 flat angles C4'-P-C4' energy: -171.571 flat angles P-C4'-P energy: -102.506 tors. eta vs tors. theta energy: -178.861 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -2150.394322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.394322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.126379 (E_RNA) where: Base-Base interactions energy: -1415.640 where: short stacking energy: -608.404 Base-Backbone interact. energy: -1.865 local terms energy: -734.621292 where: bonds (distance) C4'-P energy: -155.615 bonds (distance) P-C4' energy: -120.833 flat angles C4'-P-C4' energy: -170.918 flat angles P-C4'-P energy: -116.174 tors. eta vs tors. theta energy: -171.081 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: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1963.171349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.171349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.027176 (E_RNA) where: Base-Base interactions energy: -1345.568 where: short stacking energy: -553.656 Base-Backbone interact. energy: -2.372 local terms energy: -618.087098 where: bonds (distance) C4'-P energy: -114.716 bonds (distance) P-C4' energy: -146.034 flat angles C4'-P-C4' energy: -140.920 flat angles P-C4'-P energy: -78.378 tors. eta vs tors. theta energy: -138.039 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1934.521472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.521472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.082514 (E_RNA) where: Base-Base interactions energy: -1292.529 where: short stacking energy: -552.711 Base-Backbone interact. energy: -6.096 local terms energy: -640.457994 where: bonds (distance) C4'-P energy: -131.769 bonds (distance) P-C4' energy: -149.402 flat angles C4'-P-C4' energy: -137.382 flat angles P-C4'-P energy: -84.996 tors. eta vs tors. theta energy: -136.908 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1862.324754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.324754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.928307 (E_RNA) where: Base-Base interactions energy: -1253.664 where: short stacking energy: -523.505 Base-Backbone interact. energy: 7.583 local terms energy: -621.847335 where: bonds (distance) C4'-P energy: -136.842 bonds (distance) P-C4' energy: -145.041 flat angles C4'-P-C4' energy: -134.299 flat angles P-C4'-P energy: -81.935 tors. eta vs tors. theta energy: -123.731 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: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2646.107948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.107948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.434238 (E_RNA) where: Base-Base interactions energy: -1801.312 where: short stacking energy: -808.462 Base-Backbone interact. energy: 3.314 local terms energy: -853.436299 where: bonds (distance) C4'-P energy: -162.765 bonds (distance) P-C4' energy: -151.979 flat angles C4'-P-C4' energy: -173.438 flat angles P-C4'-P energy: -144.482 tors. eta vs tors. theta energy: -220.773 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2586.787283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.787283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.194207 (E_RNA) where: Base-Base interactions energy: -1741.967 where: short stacking energy: -749.212 Base-Backbone interact. energy: 2.450 local terms energy: -848.677222 where: bonds (distance) C4'-P energy: -172.580 bonds (distance) P-C4' energy: -163.835 flat angles C4'-P-C4' energy: -178.797 flat angles P-C4'-P energy: -120.079 tors. eta vs tors. theta energy: -213.388 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2577.584581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.584581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.167562 (E_RNA) where: Base-Base interactions energy: -1740.714 where: short stacking energy: -765.828 Base-Backbone interact. energy: -1.053 local terms energy: -837.401104 where: bonds (distance) C4'-P energy: -152.689 bonds (distance) P-C4' energy: -171.395 flat angles C4'-P-C4' energy: -174.428 flat angles P-C4'-P energy: -121.696 tors. eta vs tors. theta energy: -217.193 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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2443.342582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.342582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.791344 (E_RNA) where: Base-Base interactions energy: -1646.323 where: short stacking energy: -718.943 Base-Backbone interact. energy: 3.927 local terms energy: -802.395696 where: bonds (distance) C4'-P energy: -145.510 bonds (distance) P-C4' energy: -158.573 flat angles C4'-P-C4' energy: -178.337 flat angles P-C4'-P energy: -115.987 tors. eta vs tors. theta energy: -203.988 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -2309.154921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.154921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.350160 (E_RNA) where: Base-Base interactions energy: -1523.769 where: short stacking energy: -672.208 Base-Backbone interact. energy: -1.097 local terms energy: -787.484351 where: bonds (distance) C4'-P energy: -148.780 bonds (distance) P-C4' energy: -151.047 flat angles C4'-P-C4' energy: -175.911 flat angles P-C4'-P energy: -115.388 tors. eta vs tors. theta energy: -196.359 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -2203.592194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.592194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.429084 (E_RNA) where: Base-Base interactions energy: -1470.763 where: short stacking energy: -665.866 Base-Backbone interact. energy: 3.476 local terms energy: -738.142213 where: bonds (distance) C4'-P energy: -146.955 bonds (distance) P-C4' energy: -143.157 flat angles C4'-P-C4' energy: -175.690 flat angles P-C4'-P energy: -86.490 tors. eta vs tors. theta energy: -185.850 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -2100.751560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.751560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.979203 (E_RNA) where: Base-Base interactions energy: -1411.508 where: short stacking energy: -607.407 Base-Backbone interact. energy: 1.620 local terms energy: -694.091042 where: bonds (distance) C4'-P energy: -127.063 bonds (distance) P-C4' energy: -129.963 flat angles C4'-P-C4' energy: -178.423 flat angles P-C4'-P energy: -94.998 tors. eta vs tors. theta energy: -163.643 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1995.532686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.532686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.228006 (E_RNA) where: Base-Base interactions energy: -1329.397 where: short stacking energy: -594.264 Base-Backbone interact. energy: 0.704 local terms energy: -671.535482 where: bonds (distance) C4'-P energy: -122.043 bonds (distance) P-C4' energy: -152.446 flat angles C4'-P-C4' energy: -147.795 flat angles P-C4'-P energy: -95.495 tors. eta vs tors. theta energy: -153.756 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: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1934.918410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.918410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.523805 (E_RNA) where: Base-Base interactions energy: -1281.459 where: short stacking energy: -544.674 Base-Backbone interact. energy: -1.345 local terms energy: -656.720313 where: bonds (distance) C4'-P energy: -138.710 bonds (distance) P-C4' energy: -152.039 flat angles C4'-P-C4' energy: -147.667 flat angles P-C4'-P energy: -67.705 tors. eta vs tors. theta energy: -150.599 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1849.622244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.622244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.579892 (E_RNA) where: Base-Base interactions energy: -1258.356 where: short stacking energy: -529.054 Base-Backbone interact. energy: -0.029 local terms energy: -594.195722 where: bonds (distance) C4'-P energy: -123.808 bonds (distance) P-C4' energy: -131.803 flat angles C4'-P-C4' energy: -136.402 flat angles P-C4'-P energy: -77.170 tors. eta vs tors. theta energy: -125.012 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2674.043085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.043085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.198417 (E_RNA) where: Base-Base interactions energy: -1825.186 where: short stacking energy: -782.326 Base-Backbone interact. energy: 1.819 local terms energy: -855.831071 where: bonds (distance) C4'-P energy: -167.645 bonds (distance) P-C4' energy: -158.403 flat angles C4'-P-C4' energy: -183.387 flat angles P-C4'-P energy: -121.994 tors. eta vs tors. theta energy: -224.402 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2653.769251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.769251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.997546 (E_RNA) where: Base-Base interactions energy: -1813.375 where: short stacking energy: -776.806 Base-Backbone interact. energy: -1.798 local terms energy: -840.824489 where: bonds (distance) C4'-P energy: -163.032 bonds (distance) P-C4' energy: -145.947 flat angles C4'-P-C4' energy: -183.088 flat angles P-C4'-P energy: -125.680 tors. eta vs tors. theta energy: -223.077 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: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2523.073401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.073401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.894633 (E_RNA) where: Base-Base interactions energy: -1719.457 where: short stacking energy: -775.757 Base-Backbone interact. energy: 0.378 local terms energy: -805.815449 where: bonds (distance) C4'-P energy: -150.714 bonds (distance) P-C4' energy: -144.118 flat angles C4'-P-C4' energy: -177.457 flat angles P-C4'-P energy: -117.690 tors. eta vs tors. theta energy: -215.837 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2425.316578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.316578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.457546 (E_RNA) where: Base-Base interactions energy: -1614.092 where: short stacking energy: -706.454 Base-Backbone interact. energy: 4.064 local terms energy: -816.429176 where: bonds (distance) C4'-P energy: -158.685 bonds (distance) P-C4' energy: -165.725 flat angles C4'-P-C4' energy: -172.458 flat angles P-C4'-P energy: -116.232 tors. eta vs tors. theta energy: -203.329 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2275.638887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.638887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.168875 (E_RNA) where: Base-Base interactions energy: -1535.060 where: short stacking energy: -668.873 Base-Backbone interact. energy: -1.790 local terms energy: -740.318800 where: bonds (distance) C4'-P energy: -133.518 bonds (distance) P-C4' energy: -168.026 flat angles C4'-P-C4' energy: -156.139 flat angles P-C4'-P energy: -96.712 tors. eta vs tors. theta energy: -185.924 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -2181.989486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.989486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.541722 (E_RNA) where: Base-Base interactions energy: -1517.830 where: short stacking energy: -647.577 Base-Backbone interact. energy: 2.747 local terms energy: -668.459193 where: bonds (distance) C4'-P energy: -107.433 bonds (distance) P-C4' energy: -141.275 flat angles C4'-P-C4' energy: -142.497 flat angles P-C4'-P energy: -101.832 tors. eta vs tors. theta energy: -175.423 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -2172.924420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.924420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.442286 (E_RNA) where: Base-Base interactions energy: -1457.012 where: short stacking energy: -649.996 Base-Backbone interact. energy: -1.627 local terms energy: -716.803039 where: bonds (distance) C4'-P energy: -141.055 bonds (distance) P-C4' energy: -119.773 flat angles C4'-P-C4' energy: -155.059 flat angles P-C4'-P energy: -113.696 tors. eta vs tors. theta energy: -187.220 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1990.964378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.964378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.269309 (E_RNA) where: Base-Base interactions energy: -1351.508 where: short stacking energy: -548.356 Base-Backbone interact. energy: 3.811 local terms energy: -645.572691 where: bonds (distance) C4'-P energy: -136.502 bonds (distance) P-C4' energy: -137.315 flat angles C4'-P-C4' energy: -137.306 flat angles P-C4'-P energy: -84.388 tors. eta vs tors. theta energy: -150.062 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: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1944.388426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.388426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.017346 (E_RNA) where: Base-Base interactions energy: -1338.923 where: short stacking energy: -555.627 Base-Backbone interact. energy: -4.766 local terms energy: -603.327772 where: bonds (distance) C4'-P energy: -123.998 bonds (distance) P-C4' energy: -127.454 flat angles C4'-P-C4' energy: -127.718 flat angles P-C4'-P energy: -72.228 tors. eta vs tors. theta energy: -151.930 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1832.335690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.335690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.176549 (E_RNA) where: Base-Base interactions energy: -1249.114 where: short stacking energy: -514.421 Base-Backbone interact. energy: -0.140 local terms energy: -589.922986 where: bonds (distance) C4'-P energy: -138.487 bonds (distance) P-C4' energy: -104.107 flat angles C4'-P-C4' energy: -128.920 flat angles P-C4'-P energy: -83.588 tors. eta vs tors. theta energy: -134.822 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2721.526746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.526746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.139276 (E_RNA) where: Base-Base interactions energy: -1865.970 where: short stacking energy: -812.949 Base-Backbone interact. energy: -1.511 local terms energy: -855.658505 where: bonds (distance) C4'-P energy: -172.864 bonds (distance) P-C4' energy: -153.590 flat angles C4'-P-C4' energy: -180.303 flat angles P-C4'-P energy: -115.953 tors. eta vs tors. theta energy: -232.949 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2602.933722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.933722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.234228 (E_RNA) where: Base-Base interactions energy: -1772.329 where: short stacking energy: -791.966 Base-Backbone interact. energy: 0.825 local terms energy: -836.729766 where: bonds (distance) C4'-P energy: -151.701 bonds (distance) P-C4' energy: -162.607 flat angles C4'-P-C4' energy: -180.646 flat angles P-C4'-P energy: -118.864 tors. eta vs tors. theta energy: -222.913 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2546.245727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.245727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.193257 (E_RNA) where: Base-Base interactions energy: -1739.115 where: short stacking energy: -745.657 Base-Backbone interact. energy: -2.743 local terms energy: -806.334922 where: bonds (distance) C4'-P energy: -151.624 bonds (distance) P-C4' energy: -149.487 flat angles C4'-P-C4' energy: -181.029 flat angles P-C4'-P energy: -113.025 tors. eta vs tors. theta energy: -211.170 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: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2405.474709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.474709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.428944 (E_RNA) where: Base-Base interactions energy: -1620.854 where: short stacking energy: -707.927 Base-Backbone interact. energy: 1.526 local terms energy: -788.101007 where: bonds (distance) C4'-P energy: -155.780 bonds (distance) P-C4' energy: -149.818 flat angles C4'-P-C4' energy: -166.476 flat angles P-C4'-P energy: -115.388 tors. eta vs tors. theta energy: -200.638 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -2264.490797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.490797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.735134 (E_RNA) where: Base-Base interactions energy: -1514.328 where: short stacking energy: -648.181 Base-Backbone interact. energy: -0.046 local terms energy: -752.361203 where: bonds (distance) C4'-P energy: -141.932 bonds (distance) P-C4' energy: -151.444 flat angles C4'-P-C4' energy: -172.669 flat angles P-C4'-P energy: -111.468 tors. eta vs tors. theta energy: -174.847 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -2196.096782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.096782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.714308 (E_RNA) where: Base-Base interactions energy: -1463.748 where: short stacking energy: -638.377 Base-Backbone interact. energy: 0.415 local terms energy: -734.381144 where: bonds (distance) C4'-P energy: -142.228 bonds (distance) P-C4' energy: -124.922 flat angles C4'-P-C4' energy: -154.591 flat angles P-C4'-P energy: -112.427 tors. eta vs tors. theta energy: -200.214 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -2135.864460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.864460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.057682 (E_RNA) where: Base-Base interactions energy: -1440.709 where: short stacking energy: -616.816 Base-Backbone interact. energy: -2.235 local terms energy: -696.113246 where: bonds (distance) C4'-P energy: -137.787 bonds (distance) P-C4' energy: -139.894 flat angles C4'-P-C4' energy: -162.117 flat angles P-C4'-P energy: -93.409 tors. eta vs tors. theta energy: -162.906 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -2009.871730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.871730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.657285 (E_RNA) where: Base-Base interactions energy: -1368.562 where: short stacking energy: -551.621 Base-Backbone interact. energy: -0.250 local terms energy: -646.845571 where: bonds (distance) C4'-P energy: -117.373 bonds (distance) P-C4' energy: -148.855 flat angles C4'-P-C4' energy: -139.116 flat angles P-C4'-P energy: -95.345 tors. eta vs tors. theta energy: -146.156 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1924.008451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.008451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.147259 (E_RNA) where: Base-Base interactions energy: -1323.196 where: short stacking energy: -545.440 Base-Backbone interact. energy: -2.705 local terms energy: -601.246319 where: bonds (distance) C4'-P energy: -112.422 bonds (distance) P-C4' energy: -123.696 flat angles C4'-P-C4' energy: -140.321 flat angles P-C4'-P energy: -94.219 tors. eta vs tors. theta energy: -130.588 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: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1830.733532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.733532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.663182 (E_RNA) where: Base-Base interactions energy: -1239.824 where: short stacking energy: -523.214 Base-Backbone interact. energy: -0.417 local terms energy: -595.421801 where: bonds (distance) C4'-P energy: -121.501 bonds (distance) P-C4' energy: -130.257 flat angles C4'-P-C4' energy: -137.925 flat angles P-C4'-P energy: -77.200 tors. eta vs tors. theta energy: -128.538 Dist. restrs. and SS energy: 4.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2753.018269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.018269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.212431 (E_RNA) where: Base-Base interactions energy: -1867.936 where: short stacking energy: -818.287 Base-Backbone interact. energy: -2.472 local terms energy: -883.804657 where: bonds (distance) C4'-P energy: -158.546 bonds (distance) P-C4' energy: -171.058 flat angles C4'-P-C4' energy: -180.762 flat angles P-C4'-P energy: -133.057 tors. eta vs tors. theta energy: -240.382 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2563.497496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.497496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.168348 (E_RNA) where: Base-Base interactions energy: -1773.776 where: short stacking energy: -765.376 Base-Backbone interact. energy: -2.055 local terms energy: -791.336900 where: bonds (distance) C4'-P energy: -151.493 bonds (distance) P-C4' energy: -137.810 flat angles C4'-P-C4' energy: -178.806 flat angles P-C4'-P energy: -115.534 tors. eta vs tors. theta energy: -207.695 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2491.522991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.522991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.215966 (E_RNA) where: Base-Base interactions energy: -1668.475 where: short stacking energy: -717.666 Base-Backbone interact. energy: -0.247 local terms energy: -824.493709 where: bonds (distance) C4'-P energy: -155.557 bonds (distance) P-C4' energy: -170.732 flat angles C4'-P-C4' energy: -170.334 flat angles P-C4'-P energy: -116.847 tors. eta vs tors. theta energy: -211.024 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2396.654656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.654656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.373911 (E_RNA) where: Base-Base interactions energy: -1634.154 where: short stacking energy: -703.640 Base-Backbone interact. energy: 5.347 local terms energy: -769.566395 where: bonds (distance) C4'-P energy: -136.720 bonds (distance) P-C4' energy: -153.673 flat angles C4'-P-C4' energy: -164.748 flat angles P-C4'-P energy: -114.628 tors. eta vs tors. theta energy: -199.796 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -2282.544947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.544947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.250407 (E_RNA) where: Base-Base interactions energy: -1553.353 where: short stacking energy: -681.495 Base-Backbone interact. energy: -1.320 local terms energy: -729.576488 where: bonds (distance) C4'-P energy: -138.108 bonds (distance) P-C4' energy: -126.085 flat angles C4'-P-C4' energy: -159.298 flat angles P-C4'-P energy: -126.315 tors. eta vs tors. theta energy: -179.771 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: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -2183.007486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.007486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.690003 (E_RNA) where: Base-Base interactions energy: -1484.763 where: short stacking energy: -653.450 Base-Backbone interact. energy: 1.718 local terms energy: -702.644607 where: bonds (distance) C4'-P energy: -141.277 bonds (distance) P-C4' energy: -127.886 flat angles C4'-P-C4' energy: -164.272 flat angles P-C4'-P energy: -95.689 tors. eta vs tors. theta energy: -173.520 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -2125.265007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.265007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.861546 (E_RNA) where: Base-Base interactions energy: -1451.112 where: short stacking energy: -652.368 Base-Backbone interact. energy: 7.661 local terms energy: -684.410484 where: bonds (distance) C4'-P energy: -111.021 bonds (distance) P-C4' energy: -150.228 flat angles C4'-P-C4' energy: -150.995 flat angles P-C4'-P energy: -93.789 tors. eta vs tors. theta energy: -178.377 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -2052.454742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.454742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.476762 (E_RNA) where: Base-Base interactions energy: -1389.238 where: short stacking energy: -589.372 Base-Backbone interact. energy: 0.103 local terms energy: -665.342500 where: bonds (distance) C4'-P energy: -120.266 bonds (distance) P-C4' energy: -146.398 flat angles C4'-P-C4' energy: -137.768 flat angles P-C4'-P energy: -106.732 tors. eta vs tors. theta energy: -154.178 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: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1945.806387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.806387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.847612 (E_RNA) where: Base-Base interactions energy: -1316.544 where: short stacking energy: -545.968 Base-Backbone interact. energy: 5.829 local terms energy: -637.132794 where: bonds (distance) C4'-P energy: -142.946 bonds (distance) P-C4' energy: -127.965 flat angles C4'-P-C4' energy: -143.350 flat angles P-C4'-P energy: -94.062 tors. eta vs tors. theta energy: -128.810 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: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1854.574364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.574364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.664883 (E_RNA) where: Base-Base interactions energy: -1270.431 where: short stacking energy: -520.961 Base-Backbone interact. energy: 0.857 local terms energy: -588.090749 where: bonds (distance) C4'-P energy: -123.742 bonds (distance) P-C4' energy: -134.301 flat angles C4'-P-C4' energy: -125.458 flat angles P-C4'-P energy: -85.610 tors. eta vs tors. theta energy: -118.980 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: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2751.168911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.168911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.449875 (E_RNA) where: Base-Base interactions energy: -1898.375 where: short stacking energy: -808.087 Base-Backbone interact. energy: -1.387 local terms energy: -852.687708 where: bonds (distance) C4'-P energy: -158.349 bonds (distance) P-C4' energy: -154.989 flat angles C4'-P-C4' energy: -174.318 flat angles P-C4'-P energy: -122.778 tors. eta vs tors. theta energy: -242.254 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2594.147475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.147475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.741874 (E_RNA) where: Base-Base interactions energy: -1747.840 where: short stacking energy: -790.950 Base-Backbone interact. energy: 1.165 local terms energy: -853.066166 where: bonds (distance) C4'-P energy: -161.435 bonds (distance) P-C4' energy: -160.264 flat angles C4'-P-C4' energy: -175.709 flat angles P-C4'-P energy: -127.035 tors. eta vs tors. theta energy: -228.623 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: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2546.067116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.067116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.762957 (E_RNA) where: Base-Base interactions energy: -1739.665 where: short stacking energy: -760.100 Base-Backbone interact. energy: 5.899 local terms energy: -813.997294 where: bonds (distance) C4'-P energy: -136.798 bonds (distance) P-C4' energy: -153.060 flat angles C4'-P-C4' energy: -167.211 flat angles P-C4'-P energy: -128.960 tors. eta vs tors. theta energy: -227.969 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2344.697827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.697827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.164513 (E_RNA) where: Base-Base interactions energy: -1595.756 where: short stacking energy: -713.108 Base-Backbone interact. energy: -2.208 local terms energy: -750.200302 where: bonds (distance) C4'-P energy: -140.363 bonds (distance) P-C4' energy: -149.499 flat angles C4'-P-C4' energy: -165.886 flat angles P-C4'-P energy: -101.039 tors. eta vs tors. theta energy: -193.413 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: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -2234.978320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.978320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.568908 (E_RNA) where: Base-Base interactions energy: -1514.342 where: short stacking energy: -644.934 Base-Backbone interact. energy: 4.856 local terms energy: -727.083770 where: bonds (distance) C4'-P energy: -139.659 bonds (distance) P-C4' energy: -149.431 flat angles C4'-P-C4' energy: -155.443 flat angles P-C4'-P energy: -109.903 tors. eta vs tors. theta energy: -172.648 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -2179.814153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.814153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.945818 (E_RNA) where: Base-Base interactions energy: -1467.604 where: short stacking energy: -598.668 Base-Backbone interact. energy: -2.206 local terms energy: -712.136179 where: bonds (distance) C4'-P energy: -142.751 bonds (distance) P-C4' energy: -141.077 flat angles C4'-P-C4' energy: -152.642 flat angles P-C4'-P energy: -106.351 tors. eta vs tors. theta energy: -169.315 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -2094.399429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.399429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.183461 (E_RNA) where: Base-Base interactions energy: -1404.358 where: short stacking energy: -607.876 Base-Backbone interact. energy: 3.632 local terms energy: -697.457430 where: bonds (distance) C4'-P energy: -131.431 bonds (distance) P-C4' energy: -134.779 flat angles C4'-P-C4' energy: -153.487 flat angles P-C4'-P energy: -108.011 tors. eta vs tors. theta energy: -169.748 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -2060.311482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.311482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.720366 (E_RNA) where: Base-Base interactions energy: -1435.583 where: short stacking energy: -590.018 Base-Backbone interact. energy: 5.213 local terms energy: -632.350376 where: bonds (distance) C4'-P energy: -122.436 bonds (distance) P-C4' energy: -121.675 flat angles C4'-P-C4' energy: -153.499 flat angles P-C4'-P energy: -92.793 tors. eta vs tors. theta energy: -141.947 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1931.423696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.423696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.819712 (E_RNA) where: Base-Base interactions energy: -1320.059 where: short stacking energy: -552.597 Base-Backbone interact. energy: 4.689 local terms energy: -620.449360 where: bonds (distance) C4'-P energy: -137.314 bonds (distance) P-C4' energy: -133.698 flat angles C4'-P-C4' energy: -133.505 flat angles P-C4'-P energy: -81.858 tors. eta vs tors. theta energy: -134.074 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1842.937914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.937914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.243353 (E_RNA) where: Base-Base interactions energy: -1244.474 where: short stacking energy: -515.312 Base-Backbone interact. energy: 4.796 local terms energy: -607.565415 where: bonds (distance) C4'-P energy: -115.805 bonds (distance) P-C4' energy: -139.763 flat angles C4'-P-C4' energy: -134.791 flat angles P-C4'-P energy: -92.593 tors. eta vs tors. theta energy: -124.613 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: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2737.592543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.592543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.607509 (E_RNA) where: Base-Base interactions energy: -1868.887 where: short stacking energy: -779.482 Base-Backbone interact. energy: -2.999 local terms energy: -866.721529 where: bonds (distance) C4'-P energy: -157.085 bonds (distance) P-C4' energy: -158.115 flat angles C4'-P-C4' energy: -186.184 flat angles P-C4'-P energy: -130.809 tors. eta vs tors. theta energy: -234.528 Dist. restrs. and SS energy: 1.015 (S_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: 47 Temperature: 0.950000 Total energy: -2633.156931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.156931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.421495 (E_RNA) where: Base-Base interactions energy: -1785.451 where: short stacking energy: -788.581 Base-Backbone interact. energy: 1.783 local terms energy: -850.753315 where: bonds (distance) C4'-P energy: -147.357 bonds (distance) P-C4' energy: -165.630 flat angles C4'-P-C4' energy: -179.074 flat angles P-C4'-P energy: -129.556 tors. eta vs tors. theta energy: -229.136 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2516.622671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.622671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.606694 (E_RNA) where: Base-Base interactions energy: -1718.247 where: short stacking energy: -766.513 Base-Backbone interact. energy: -0.982 local terms energy: -801.378243 where: bonds (distance) C4'-P energy: -155.313 bonds (distance) P-C4' energy: -140.705 flat angles C4'-P-C4' energy: -172.040 flat angles P-C4'-P energy: -116.753 tors. eta vs tors. theta energy: -216.567 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2383.796671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.796671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.714393 (E_RNA) where: Base-Base interactions energy: -1599.747 where: short stacking energy: -711.420 Base-Backbone interact. energy: -1.562 local terms energy: -785.404421 where: bonds (distance) C4'-P energy: -155.455 bonds (distance) P-C4' energy: -170.822 flat angles C4'-P-C4' energy: -171.862 flat angles P-C4'-P energy: -94.052 tors. eta vs tors. theta energy: -193.213 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2279.177418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.177418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.594317 (E_RNA) where: Base-Base interactions energy: -1508.584 where: short stacking energy: -662.939 Base-Backbone interact. energy: -2.975 local terms energy: -770.034985 where: bonds (distance) C4'-P energy: -156.712 bonds (distance) P-C4' energy: -147.927 flat angles C4'-P-C4' energy: -157.463 flat angles P-C4'-P energy: -108.173 tors. eta vs tors. theta energy: -199.759 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -2222.596628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.596628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.448268 (E_RNA) where: Base-Base interactions energy: -1501.501 where: short stacking energy: -643.703 Base-Backbone interact. energy: -2.187 local terms energy: -720.760153 where: bonds (distance) C4'-P energy: -130.889 bonds (distance) P-C4' energy: -152.255 flat angles C4'-P-C4' energy: -161.809 flat angles P-C4'-P energy: -95.635 tors. eta vs tors. theta energy: -180.172 Dist. restrs. and SS energy: 1.852 (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: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -2074.395993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.395993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.873209 (E_RNA) where: Base-Base interactions energy: -1349.030 where: short stacking energy: -616.104 Base-Backbone interact. energy: -2.075 local terms energy: -725.768235 where: bonds (distance) C4'-P energy: -144.368 bonds (distance) P-C4' energy: -145.306 flat angles C4'-P-C4' energy: -162.255 flat angles P-C4'-P energy: -88.346 tors. eta vs tors. theta energy: -185.492 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -2036.195666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.195666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.865654 (E_RNA) where: Base-Base interactions energy: -1370.651 where: short stacking energy: -549.641 Base-Backbone interact. energy: -3.103 local terms energy: -664.112035 where: bonds (distance) C4'-P energy: -113.609 bonds (distance) P-C4' energy: -162.231 flat angles C4'-P-C4' energy: -156.257 flat angles P-C4'-P energy: -77.697 tors. eta vs tors. theta energy: -154.319 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1877.966978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.966978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.476805 (E_RNA) where: Base-Base interactions energy: -1293.072 where: short stacking energy: -534.541 Base-Backbone interact. energy: 0.049 local terms energy: -587.454066 where: bonds (distance) C4'-P energy: -120.839 bonds (distance) P-C4' energy: -138.910 flat angles C4'-P-C4' energy: -136.159 flat angles P-C4'-P energy: -70.277 tors. eta vs tors. theta energy: -121.268 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: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1801.758918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.758918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.914593 (E_RNA) where: Base-Base interactions energy: -1240.936 where: short stacking energy: -499.379 Base-Backbone interact. energy: 3.495 local terms energy: -569.473988 where: bonds (distance) C4'-P energy: -133.772 bonds (distance) P-C4' energy: -113.865 flat angles C4'-P-C4' energy: -125.554 flat angles P-C4'-P energy: -87.374 tors. eta vs tors. theta energy: -108.909 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2733.065624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.065624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.265568 (E_RNA) where: Base-Base interactions energy: -1859.836 where: short stacking energy: -833.230 Base-Backbone interact. energy: -0.341 local terms energy: -874.088928 where: bonds (distance) C4'-P energy: -148.274 bonds (distance) P-C4' energy: -174.691 flat angles C4'-P-C4' energy: -195.907 flat angles P-C4'-P energy: -115.308 tors. eta vs tors. theta energy: -239.909 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2610.265572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.265572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.956388 (E_RNA) where: Base-Base interactions energy: -1789.891 where: short stacking energy: -779.437 Base-Backbone interact. energy: 8.807 local terms energy: -831.872733 where: bonds (distance) C4'-P energy: -156.012 bonds (distance) P-C4' energy: -163.062 flat angles C4'-P-C4' energy: -182.897 flat angles P-C4'-P energy: -115.841 tors. eta vs tors. theta energy: -214.060 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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2506.711000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.711000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.696457 (E_RNA) where: Base-Base interactions energy: -1709.643 where: short stacking energy: -748.177 Base-Backbone interact. energy: -4.304 local terms energy: -796.749470 where: bonds (distance) C4'-P energy: -144.227 bonds (distance) P-C4' energy: -149.509 flat angles C4'-P-C4' energy: -174.809 flat angles P-C4'-P energy: -123.693 tors. eta vs tors. theta energy: -204.512 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2420.261136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.261136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.663247 (E_RNA) where: Base-Base interactions energy: -1628.060 where: short stacking energy: -730.671 Base-Backbone interact. energy: -0.998 local terms energy: -794.605371 where: bonds (distance) C4'-P energy: -147.394 bonds (distance) P-C4' energy: -144.637 flat angles C4'-P-C4' energy: -175.135 flat angles P-C4'-P energy: -109.190 tors. eta vs tors. theta energy: -218.249 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -2273.383894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.383894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.652611 (E_RNA) where: Base-Base interactions energy: -1533.673 where: short stacking energy: -689.898 Base-Backbone interact. energy: 1.859 local terms energy: -743.838323 where: bonds (distance) C4'-P energy: -129.047 bonds (distance) P-C4' energy: -141.498 flat angles C4'-P-C4' energy: -174.179 flat angles P-C4'-P energy: -95.134 tors. eta vs tors. theta energy: -203.981 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -2193.353623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.353623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.013435 (E_RNA) where: Base-Base interactions energy: -1493.534 where: short stacking energy: -629.881 Base-Backbone interact. energy: -4.153 local terms energy: -697.326582 where: bonds (distance) C4'-P energy: -133.875 bonds (distance) P-C4' energy: -139.723 flat angles C4'-P-C4' energy: -161.819 flat angles P-C4'-P energy: -99.811 tors. eta vs tors. theta energy: -162.099 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -2098.167483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.167483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.264318 (E_RNA) where: Base-Base interactions energy: -1390.710 where: short stacking energy: -598.801 Base-Backbone interact. energy: 1.465 local terms energy: -712.018701 where: bonds (distance) C4'-P energy: -148.226 bonds (distance) P-C4' energy: -127.822 flat angles C4'-P-C4' energy: -159.127 flat angles P-C4'-P energy: -104.988 tors. eta vs tors. theta energy: -171.855 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -2030.225531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.225531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.607610 (E_RNA) where: Base-Base interactions energy: -1396.700 where: short stacking energy: -579.971 Base-Backbone interact. energy: -0.883 local terms energy: -635.025102 where: bonds (distance) C4'-P energy: -125.574 bonds (distance) P-C4' energy: -122.460 flat angles C4'-P-C4' energy: -138.401 flat angles P-C4'-P energy: -94.207 tors. eta vs tors. theta energy: -154.382 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: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1877.357758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.357758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.307859 (E_RNA) where: Base-Base interactions energy: -1300.093 where: short stacking energy: -538.535 Base-Backbone interact. energy: 6.393 local terms energy: -587.607883 where: bonds (distance) C4'-P energy: -133.577 bonds (distance) P-C4' energy: -119.010 flat angles C4'-P-C4' energy: -143.529 flat angles P-C4'-P energy: -76.310 tors. eta vs tors. theta energy: -115.183 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: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1851.024649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.024649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.375165 (E_RNA) where: Base-Base interactions energy: -1288.159 where: short stacking energy: -553.227 Base-Backbone interact. energy: -3.628 local terms energy: -563.588254 where: bonds (distance) C4'-P energy: -130.259 bonds (distance) P-C4' energy: -116.314 flat angles C4'-P-C4' energy: -110.983 flat angles P-C4'-P energy: -72.139 tors. eta vs tors. theta energy: -133.893 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2761.827990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.827990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.546338 (E_RNA) where: Base-Base interactions energy: -1868.076 where: short stacking energy: -817.590 Base-Backbone interact. energy: -1.527 local terms energy: -892.943492 where: bonds (distance) C4'-P energy: -151.806 bonds (distance) P-C4' energy: -181.131 flat angles C4'-P-C4' energy: -188.811 flat angles P-C4'-P energy: -133.740 tors. eta vs tors. theta energy: -237.456 Dist. restrs. and SS energy: 0.718 (S_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: 49 Temperature: 0.950000 Total energy: -2570.304551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.304551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.716975 (E_RNA) where: Base-Base interactions energy: -1800.544 where: short stacking energy: -762.839 Base-Backbone interact. energy: 9.893 local terms energy: -782.066439 where: bonds (distance) C4'-P energy: -130.016 bonds (distance) P-C4' energy: -168.151 flat angles C4'-P-C4' energy: -173.276 flat angles P-C4'-P energy: -118.413 tors. eta vs tors. theta energy: -192.210 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2524.429729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.429729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.304849 (E_RNA) where: Base-Base interactions energy: -1730.967 where: short stacking energy: -764.049 Base-Backbone interact. energy: -0.945 local terms energy: -796.392508 where: bonds (distance) C4'-P energy: -139.439 bonds (distance) P-C4' energy: -167.592 flat angles C4'-P-C4' energy: -177.496 flat angles P-C4'-P energy: -104.809 tors. eta vs tors. theta energy: -207.057 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2382.951127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.951127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.911226 (E_RNA) where: Base-Base interactions energy: -1625.734 where: short stacking energy: -696.204 Base-Backbone interact. energy: -1.796 local terms energy: -757.381119 where: bonds (distance) C4'-P energy: -148.407 bonds (distance) P-C4' energy: -134.909 flat angles C4'-P-C4' energy: -175.865 flat angles P-C4'-P energy: -108.734 tors. eta vs tors. theta energy: -189.466 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2246.635674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.635674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.287447 (E_RNA) where: Base-Base interactions energy: -1514.218 where: short stacking energy: -676.262 Base-Backbone interact. energy: 2.860 local terms energy: -736.929519 where: bonds (distance) C4'-P energy: -131.904 bonds (distance) P-C4' energy: -158.054 flat angles C4'-P-C4' energy: -160.819 flat angles P-C4'-P energy: -94.684 tors. eta vs tors. theta energy: -191.469 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -2176.126135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.126135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.066357 (E_RNA) where: Base-Base interactions energy: -1474.064 where: short stacking energy: -630.378 Base-Backbone interact. energy: 1.636 local terms energy: -705.638657 where: bonds (distance) C4'-P energy: -135.197 bonds (distance) P-C4' energy: -132.939 flat angles C4'-P-C4' energy: -160.196 flat angles P-C4'-P energy: -108.526 tors. eta vs tors. theta energy: -168.781 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: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -2101.611166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.611166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.733316 (E_RNA) where: Base-Base interactions energy: -1394.808 where: short stacking energy: -617.085 Base-Backbone interact. energy: 0.191 local terms energy: -710.116411 where: bonds (distance) C4'-P energy: -134.247 bonds (distance) P-C4' energy: -150.720 flat angles C4'-P-C4' energy: -149.073 flat angles P-C4'-P energy: -110.970 tors. eta vs tors. theta energy: -165.106 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -2012.490031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.490031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.965009 (E_RNA) where: Base-Base interactions energy: -1364.864 where: short stacking energy: -566.310 Base-Backbone interact. energy: -2.818 local terms energy: -647.283287 where: bonds (distance) C4'-P energy: -128.576 bonds (distance) P-C4' energy: -141.642 flat angles C4'-P-C4' energy: -127.661 flat angles P-C4'-P energy: -93.818 tors. eta vs tors. theta energy: -155.586 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1975.569727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.569727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.475630 (E_RNA) where: Base-Base interactions energy: -1358.978 where: short stacking energy: -575.210 Base-Backbone interact. energy: -0.995 local terms energy: -617.502197 where: bonds (distance) C4'-P energy: -111.595 bonds (distance) P-C4' energy: -123.701 flat angles C4'-P-C4' energy: -148.734 flat angles P-C4'-P energy: -92.290 tors. eta vs tors. theta energy: -141.183 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: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1833.875404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.875404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.782158 (E_RNA) where: Base-Base interactions energy: -1239.942 where: short stacking energy: -519.168 Base-Backbone interact. energy: -1.252 local terms energy: -601.588569 where: bonds (distance) C4'-P energy: -133.152 bonds (distance) P-C4' energy: -120.923 flat angles C4'-P-C4' energy: -143.812 flat angles P-C4'-P energy: -64.714 tors. eta vs tors. theta energy: -138.988 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2764.854934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.854934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.646347 (E_RNA) where: Base-Base interactions energy: -1892.651 where: short stacking energy: -837.160 Base-Backbone interact. energy: -0.421 local terms energy: -873.574558 where: bonds (distance) C4'-P energy: -162.354 bonds (distance) P-C4' energy: -177.020 flat angles C4'-P-C4' energy: -181.339 flat angles P-C4'-P energy: -118.593 tors. eta vs tors. theta energy: -234.267 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2660.715296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.715296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.964703 (E_RNA) where: Base-Base interactions energy: -1818.793 where: short stacking energy: -785.597 Base-Backbone interact. energy: 3.970 local terms energy: -847.141807 where: bonds (distance) C4'-P energy: -135.139 bonds (distance) P-C4' energy: -165.661 flat angles C4'-P-C4' energy: -182.678 flat angles P-C4'-P energy: -123.718 tors. eta vs tors. theta energy: -239.946 Dist. restrs. and SS energy: 1.249 (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: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2551.899990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.899990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.816245 (E_RNA) where: Base-Base interactions energy: -1767.179 where: short stacking energy: -765.707 Base-Backbone interact. energy: -1.068 local terms energy: -789.569728 where: bonds (distance) C4'-P energy: -135.812 bonds (distance) P-C4' energy: -146.959 flat angles C4'-P-C4' energy: -168.297 flat angles P-C4'-P energy: -115.595 tors. eta vs tors. theta energy: -222.908 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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2346.079007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.079007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.284183 (E_RNA) where: Base-Base interactions energy: -1589.298 where: short stacking energy: -690.318 Base-Backbone interact. energy: -3.215 local terms energy: -755.770685 where: bonds (distance) C4'-P energy: -151.721 bonds (distance) P-C4' energy: -146.557 flat angles C4'-P-C4' energy: -157.622 flat angles P-C4'-P energy: -106.847 tors. eta vs tors. theta energy: -193.024 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2248.932753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.932753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.192930 (E_RNA) where: Base-Base interactions energy: -1551.482 where: short stacking energy: -677.511 Base-Backbone interact. energy: 1.182 local terms energy: -700.892721 where: bonds (distance) C4'-P energy: -150.287 bonds (distance) P-C4' energy: -129.240 flat angles C4'-P-C4' energy: -145.684 flat angles P-C4'-P energy: -97.528 tors. eta vs tors. theta energy: -178.153 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -2230.993356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.993356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.126785 (E_RNA) where: Base-Base interactions energy: -1513.403 where: short stacking energy: -665.614 Base-Backbone interact. energy: 3.892 local terms energy: -723.615998 where: bonds (distance) C4'-P energy: -119.217 bonds (distance) P-C4' energy: -150.071 flat angles C4'-P-C4' energy: -160.825 flat angles P-C4'-P energy: -110.036 tors. eta vs tors. theta energy: -183.468 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -2153.284839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.284839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.801135 (E_RNA) where: Base-Base interactions energy: -1440.603 where: short stacking energy: -631.157 Base-Backbone interact. energy: -2.762 local terms energy: -712.435466 where: bonds (distance) C4'-P energy: -126.543 bonds (distance) P-C4' energy: -146.033 flat angles C4'-P-C4' energy: -159.158 flat angles P-C4'-P energy: -99.068 tors. eta vs tors. theta energy: -181.633 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -2087.425768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.425768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.505063 (E_RNA) where: Base-Base interactions energy: -1416.477 where: short stacking energy: -608.420 Base-Backbone interact. energy: -3.655 local terms energy: -671.373339 where: bonds (distance) C4'-P energy: -125.573 bonds (distance) P-C4' energy: -145.092 flat angles C4'-P-C4' energy: -146.292 flat angles P-C4'-P energy: -97.391 tors. eta vs tors. theta energy: -157.025 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -2007.082985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.082985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.932469 (E_RNA) where: Base-Base interactions energy: -1359.347 where: short stacking energy: -582.831 Base-Backbone interact. energy: -1.373 local terms energy: -649.212670 where: bonds (distance) C4'-P energy: -139.623 bonds (distance) P-C4' energy: -133.392 flat angles C4'-P-C4' energy: -135.662 flat angles P-C4'-P energy: -74.504 tors. eta vs tors. theta energy: -166.032 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1883.569396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.569396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.424134 (E_RNA) where: Base-Base interactions energy: -1302.709 where: short stacking energy: -530.366 Base-Backbone interact. energy: 2.358 local terms energy: -586.073341 where: bonds (distance) C4'-P energy: -119.744 bonds (distance) P-C4' energy: -154.957 flat angles C4'-P-C4' energy: -125.411 flat angles P-C4'-P energy: -66.974 tors. eta vs tors. theta energy: -118.987 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2777.979039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.979039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.438756 (E_RNA) where: Base-Base interactions energy: -1920.701 where: short stacking energy: -837.852 Base-Backbone interact. energy: -3.818 local terms energy: -854.919957 where: bonds (distance) C4'-P energy: -155.105 bonds (distance) P-C4' energy: -159.643 flat angles C4'-P-C4' energy: -176.953 flat angles P-C4'-P energy: -117.134 tors. eta vs tors. theta energy: -246.086 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2631.498292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.498292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.543839 (E_RNA) where: Base-Base interactions energy: -1819.734 where: short stacking energy: -773.691 Base-Backbone interact. energy: -2.897 local terms energy: -809.912499 where: bonds (distance) C4'-P energy: -143.743 bonds (distance) P-C4' energy: -159.150 flat angles C4'-P-C4' energy: -158.901 flat angles P-C4'-P energy: -126.355 tors. eta vs tors. theta energy: -221.764 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2481.189804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.189804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.689323 (E_RNA) where: Base-Base interactions energy: -1712.475 where: short stacking energy: -733.917 Base-Backbone interact. energy: -1.862 local terms energy: -772.352899 where: bonds (distance) C4'-P energy: -148.966 bonds (distance) P-C4' energy: -146.278 flat angles C4'-P-C4' energy: -154.997 flat angles P-C4'-P energy: -118.954 tors. eta vs tors. theta energy: -203.158 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -2395.786599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.786599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.947332 (E_RNA) where: Base-Base interactions energy: -1612.798 where: short stacking energy: -721.257 Base-Backbone interact. energy: -1.188 local terms energy: -783.961743 where: bonds (distance) C4'-P energy: -159.522 bonds (distance) P-C4' energy: -139.259 flat angles C4'-P-C4' energy: -171.989 flat angles P-C4'-P energy: -117.431 tors. eta vs tors. theta energy: -195.761 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2282.534119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.534119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.387369 (E_RNA) where: Base-Base interactions energy: -1530.104 where: short stacking energy: -684.373 Base-Backbone interact. energy: 2.729 local terms energy: -758.012345 where: bonds (distance) C4'-P energy: -149.134 bonds (distance) P-C4' energy: -138.958 flat angles C4'-P-C4' energy: -167.831 flat angles P-C4'-P energy: -107.057 tors. eta vs tors. theta energy: -195.033 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: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -2204.395914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.395914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.256584 (E_RNA) where: Base-Base interactions energy: -1496.156 where: short stacking energy: -635.166 Base-Backbone interact. energy: 6.537 local terms energy: -716.637374 where: bonds (distance) C4'-P energy: -142.103 bonds (distance) P-C4' energy: -128.965 flat angles C4'-P-C4' energy: -159.231 flat angles P-C4'-P energy: -95.815 tors. eta vs tors. theta energy: -190.522 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -2121.306957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.306957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.090536 (E_RNA) where: Base-Base interactions energy: -1417.415 where: short stacking energy: -630.094 Base-Backbone interact. energy: -1.766 local terms energy: -705.909514 where: bonds (distance) C4'-P energy: -134.784 bonds (distance) P-C4' energy: -142.800 flat angles C4'-P-C4' energy: -149.082 flat angles P-C4'-P energy: -105.418 tors. eta vs tors. theta energy: -173.825 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -2026.491470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.491470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.682475 (E_RNA) where: Base-Base interactions energy: -1368.518 where: short stacking energy: -581.741 Base-Backbone interact. energy: -0.680 local terms energy: -659.484309 where: bonds (distance) C4'-P energy: -127.496 bonds (distance) P-C4' energy: -127.985 flat angles C4'-P-C4' energy: -139.424 flat angles P-C4'-P energy: -99.131 tors. eta vs tors. theta energy: -165.449 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1966.422430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.422430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.051369 (E_RNA) where: Base-Base interactions energy: -1337.969 where: short stacking energy: -544.829 Base-Backbone interact. energy: 0.012 local terms energy: -632.094094 where: bonds (distance) C4'-P energy: -127.218 bonds (distance) P-C4' energy: -132.397 flat angles C4'-P-C4' energy: -136.523 flat angles P-C4'-P energy: -97.497 tors. eta vs tors. theta energy: -138.458 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1902.852567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.852567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.700544 (E_RNA) where: Base-Base interactions energy: -1292.265 where: short stacking energy: -513.582 Base-Backbone interact. energy: 5.656 local terms energy: -618.091603 where: bonds (distance) C4'-P energy: -114.150 bonds (distance) P-C4' energy: -132.417 flat angles C4'-P-C4' energy: -137.085 flat angles P-C4'-P energy: -106.362 tors. eta vs tors. theta energy: -128.077 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2797.098887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.098887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.782770 (E_RNA) where: Base-Base interactions energy: -1947.528 where: short stacking energy: -807.860 Base-Backbone interact. energy: -0.931 local terms energy: -850.323782 where: bonds (distance) C4'-P energy: -152.893 bonds (distance) P-C4' energy: -159.125 flat angles C4'-P-C4' energy: -177.086 flat angles P-C4'-P energy: -129.457 tors. eta vs tors. theta energy: -231.763 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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2609.774626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.774626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.523654 (E_RNA) where: Base-Base interactions energy: -1773.384 where: short stacking energy: -751.992 Base-Backbone interact. energy: -5.070 local terms energy: -833.069854 where: bonds (distance) C4'-P energy: -168.965 bonds (distance) P-C4' energy: -153.150 flat angles C4'-P-C4' energy: -175.812 flat angles P-C4'-P energy: -124.350 tors. eta vs tors. theta energy: -210.793 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2469.947212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.947212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.977432 (E_RNA) where: Base-Base interactions energy: -1663.878 where: short stacking energy: -723.008 Base-Backbone interact. energy: 0.207 local terms energy: -809.306327 where: bonds (distance) C4'-P energy: -132.861 bonds (distance) P-C4' energy: -144.445 flat angles C4'-P-C4' energy: -187.818 flat angles P-C4'-P energy: -127.374 tors. eta vs tors. theta energy: -216.809 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2413.449498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.449498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.834212 (E_RNA) where: Base-Base interactions energy: -1643.436 where: short stacking energy: -715.525 Base-Backbone interact. energy: -3.362 local terms energy: -774.035681 where: bonds (distance) C4'-P energy: -143.504 bonds (distance) P-C4' energy: -130.123 flat angles C4'-P-C4' energy: -167.706 flat angles P-C4'-P energy: -133.647 tors. eta vs tors. theta energy: -199.055 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -2279.818637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.818637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.788408 (E_RNA) where: Base-Base interactions energy: -1560.454 where: short stacking energy: -675.063 Base-Backbone interact. energy: -3.233 local terms energy: -717.101166 where: bonds (distance) C4'-P energy: -136.877 bonds (distance) P-C4' energy: -143.473 flat angles C4'-P-C4' energy: -161.477 flat angles P-C4'-P energy: -94.042 tors. eta vs tors. theta energy: -181.232 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -2167.446497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.446497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.284520 (E_RNA) where: Base-Base interactions energy: -1479.667 where: short stacking energy: -637.293 Base-Backbone interact. energy: 0.305 local terms energy: -688.922391 where: bonds (distance) C4'-P energy: -125.823 bonds (distance) P-C4' energy: -136.358 flat angles C4'-P-C4' energy: -169.015 flat angles P-C4'-P energy: -96.685 tors. eta vs tors. theta energy: -161.041 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -2140.812767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.812767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.717571 (E_RNA) where: Base-Base interactions energy: -1456.010 where: short stacking energy: -628.333 Base-Backbone interact. energy: 2.662 local terms energy: -689.369628 where: bonds (distance) C4'-P energy: -136.646 bonds (distance) P-C4' energy: -138.181 flat angles C4'-P-C4' energy: -147.131 flat angles P-C4'-P energy: -102.441 tors. eta vs tors. theta energy: -164.970 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: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -2007.548368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.548368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.953942 (E_RNA) where: Base-Base interactions energy: -1354.623 where: short stacking energy: -543.320 Base-Backbone interact. energy: -2.202 local terms energy: -653.128015 where: bonds (distance) C4'-P energy: -133.301 bonds (distance) P-C4' energy: -131.039 flat angles C4'-P-C4' energy: -139.487 flat angles P-C4'-P energy: -105.854 tors. eta vs tors. theta energy: -143.446 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: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1937.253962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.253962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.336776 (E_RNA) where: Base-Base interactions energy: -1282.675 where: short stacking energy: -537.092 Base-Backbone interact. energy: -3.358 local terms energy: -654.304041 where: bonds (distance) C4'-P energy: -134.033 bonds (distance) P-C4' energy: -132.206 flat angles C4'-P-C4' energy: -166.592 flat angles P-C4'-P energy: -84.837 tors. eta vs tors. theta energy: -136.637 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: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1838.890056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.890056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.298547 (E_RNA) where: Base-Base interactions energy: -1263.244 where: short stacking energy: -523.252 Base-Backbone interact. energy: -4.372 local terms energy: -575.682971 where: bonds (distance) C4'-P energy: -129.420 bonds (distance) P-C4' energy: -119.480 flat angles C4'-P-C4' energy: -130.160 flat angles P-C4'-P energy: -76.267 tors. eta vs tors. theta energy: -120.356 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2794.974542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.974542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.602122 (E_RNA) where: Base-Base interactions energy: -1939.796 where: short stacking energy: -811.845 Base-Backbone interact. energy: -0.566 local terms energy: -855.240393 where: bonds (distance) C4'-P energy: -157.767 bonds (distance) P-C4' energy: -160.062 flat angles C4'-P-C4' energy: -194.684 flat angles P-C4'-P energy: -121.153 tors. eta vs tors. theta energy: -221.575 Dist. restrs. and SS energy: 0.628 (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: 53 Temperature: 0.950000 Total energy: -2651.478688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.478688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.188785 (E_RNA) where: Base-Base interactions energy: -1824.342 where: short stacking energy: -756.222 Base-Backbone interact. energy: -0.360 local terms energy: -828.487226 where: bonds (distance) C4'-P energy: -150.342 bonds (distance) P-C4' energy: -163.813 flat angles C4'-P-C4' energy: -176.568 flat angles P-C4'-P energy: -113.973 tors. eta vs tors. theta energy: -223.792 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2483.477463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.477463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.172471 (E_RNA) where: Base-Base interactions energy: -1675.098 where: short stacking energy: -749.709 Base-Backbone interact. energy: -0.591 local terms energy: -810.483876 where: bonds (distance) C4'-P energy: -156.387 bonds (distance) P-C4' energy: -158.456 flat angles C4'-P-C4' energy: -170.370 flat angles P-C4'-P energy: -102.257 tors. eta vs tors. theta energy: -223.014 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: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2444.951055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.951055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.932020 (E_RNA) where: Base-Base interactions energy: -1669.017 where: short stacking energy: -711.898 Base-Backbone interact. energy: -1.721 local terms energy: -781.193918 where: bonds (distance) C4'-P energy: -134.391 bonds (distance) P-C4' energy: -147.811 flat angles C4'-P-C4' energy: -177.329 flat angles P-C4'-P energy: -119.856 tors. eta vs tors. theta energy: -201.807 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -2341.755388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.755388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.813716 (E_RNA) where: Base-Base interactions energy: -1561.775 where: short stacking energy: -705.620 Base-Backbone interact. energy: 6.532 local terms energy: -787.570033 where: bonds (distance) C4'-P energy: -152.281 bonds (distance) P-C4' energy: -152.111 flat angles C4'-P-C4' energy: -164.470 flat angles P-C4'-P energy: -107.287 tors. eta vs tors. theta energy: -211.420 Dist. restrs. and SS energy: 1.058 (S_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: 53 Temperature: 1.150000 Total energy: -2121.719800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.719800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.224361 (E_RNA) where: Base-Base interactions energy: -1444.096 where: short stacking energy: -590.292 Base-Backbone interact. energy: 3.069 local terms energy: -684.197454 where: bonds (distance) C4'-P energy: -133.105 bonds (distance) P-C4' energy: -152.591 flat angles C4'-P-C4' energy: -158.954 flat angles P-C4'-P energy: -83.604 tors. eta vs tors. theta energy: -155.943 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -2113.158098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.158098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.437831 (E_RNA) where: Base-Base interactions energy: -1434.659 where: short stacking energy: -610.079 Base-Backbone interact. energy: 1.132 local terms energy: -682.911455 where: bonds (distance) C4'-P energy: -130.983 bonds (distance) P-C4' energy: -156.159 flat angles C4'-P-C4' energy: -141.458 flat angles P-C4'-P energy: -91.001 tors. eta vs tors. theta energy: -163.311 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: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -2000.223525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.223525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.284969 (E_RNA) where: Base-Base interactions energy: -1350.636 where: short stacking energy: -568.402 Base-Backbone interact. energy: 1.336 local terms energy: -652.985035 where: bonds (distance) C4'-P energy: -135.163 bonds (distance) P-C4' energy: -129.808 flat angles C4'-P-C4' energy: -138.340 flat angles P-C4'-P energy: -104.390 tors. eta vs tors. theta energy: -145.284 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: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1925.635905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.635905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.474694 (E_RNA) where: Base-Base interactions energy: -1326.732 where: short stacking energy: -568.600 Base-Backbone interact. energy: -2.529 local terms energy: -601.213376 where: bonds (distance) C4'-P energy: -118.681 bonds (distance) P-C4' energy: -132.517 flat angles C4'-P-C4' energy: -124.585 flat angles P-C4'-P energy: -78.924 tors. eta vs tors. theta energy: -146.506 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: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1889.047892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.047892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.313169 (E_RNA) where: Base-Base interactions energy: -1276.768 where: short stacking energy: -487.812 Base-Backbone interact. energy: -1.215 local terms energy: -613.329945 where: bonds (distance) C4'-P energy: -122.040 bonds (distance) P-C4' energy: -136.145 flat angles C4'-P-C4' energy: -143.481 flat angles P-C4'-P energy: -99.160 tors. eta vs tors. theta energy: -112.505 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2816.283352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.283352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.270501 (E_RNA) where: Base-Base interactions energy: -1927.016 where: short stacking energy: -812.685 Base-Backbone interact. energy: -2.967 local terms energy: -888.286980 where: bonds (distance) C4'-P energy: -178.362 bonds (distance) P-C4' energy: -167.039 flat angles C4'-P-C4' energy: -183.194 flat angles P-C4'-P energy: -122.509 tors. eta vs tors. theta energy: -237.183 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2641.393051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.393051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.382075 (E_RNA) where: Base-Base interactions energy: -1799.607 where: short stacking energy: -774.958 Base-Backbone interact. energy: -2.577 local terms energy: -840.198434 where: bonds (distance) C4'-P energy: -152.737 bonds (distance) P-C4' energy: -156.303 flat angles C4'-P-C4' energy: -187.990 flat angles P-C4'-P energy: -124.437 tors. eta vs tors. theta energy: -218.731 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2544.890036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.890036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.368802 (E_RNA) where: Base-Base interactions energy: -1728.756 where: short stacking energy: -752.522 Base-Backbone interact. energy: -2.205 local terms energy: -817.407840 where: bonds (distance) C4'-P energy: -158.148 bonds (distance) P-C4' energy: -142.832 flat angles C4'-P-C4' energy: -169.321 flat angles P-C4'-P energy: -127.464 tors. eta vs tors. theta energy: -219.642 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: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2386.820786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.820786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.078240 (E_RNA) where: Base-Base interactions energy: -1603.510 where: short stacking energy: -680.435 Base-Backbone interact. energy: 1.704 local terms energy: -787.272736 where: bonds (distance) C4'-P energy: -148.967 bonds (distance) P-C4' energy: -152.792 flat angles C4'-P-C4' energy: -168.391 flat angles P-C4'-P energy: -109.210 tors. eta vs tors. theta energy: -207.913 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2313.588506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.588506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.207400 (E_RNA) where: Base-Base interactions energy: -1569.083 where: short stacking energy: -699.544 Base-Backbone interact. energy: -4.567 local terms energy: -742.557352 where: bonds (distance) C4'-P energy: -138.865 bonds (distance) P-C4' energy: -155.118 flat angles C4'-P-C4' energy: -146.566 flat angles P-C4'-P energy: -104.992 tors. eta vs tors. theta energy: -197.017 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: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -2210.225279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.225279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.688851 (E_RNA) where: Base-Base interactions energy: -1490.504 where: short stacking energy: -651.315 Base-Backbone interact. energy: -0.773 local terms energy: -721.411777 where: bonds (distance) C4'-P energy: -134.846 bonds (distance) P-C4' energy: -142.509 flat angles C4'-P-C4' energy: -162.168 flat angles P-C4'-P energy: -101.536 tors. eta vs tors. theta energy: -180.352 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -2075.411554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.411554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.366725 (E_RNA) where: Base-Base interactions energy: -1393.983 where: short stacking energy: -617.692 Base-Backbone interact. energy: -1.763 local terms energy: -684.620672 where: bonds (distance) C4'-P energy: -144.480 bonds (distance) P-C4' energy: -147.039 flat angles C4'-P-C4' energy: -131.127 flat angles P-C4'-P energy: -103.614 tors. eta vs tors. theta energy: -158.361 Dist. restrs. and SS energy: 4.955 (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: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1957.723471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.723471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.375534 (E_RNA) where: Base-Base interactions energy: -1311.785 where: short stacking energy: -544.778 Base-Backbone interact. energy: -0.102 local terms energy: -650.489083 where: bonds (distance) C4'-P energy: -122.972 bonds (distance) P-C4' energy: -148.427 flat angles C4'-P-C4' energy: -156.255 flat angles P-C4'-P energy: -85.314 tors. eta vs tors. theta energy: -137.521 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1896.624580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.624580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.967717 (E_RNA) where: Base-Base interactions energy: -1324.696 where: short stacking energy: -540.064 Base-Backbone interact. energy: -0.819 local terms energy: -573.453123 where: bonds (distance) C4'-P energy: -120.146 bonds (distance) P-C4' energy: -92.013 flat angles C4'-P-C4' energy: -141.457 flat angles P-C4'-P energy: -83.248 tors. eta vs tors. theta energy: -136.589 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1859.206496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.206496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.295549 (E_RNA) where: Base-Base interactions energy: -1244.283 where: short stacking energy: -535.012 Base-Backbone interact. energy: -1.664 local terms energy: -618.348714 where: bonds (distance) C4'-P energy: -121.109 bonds (distance) P-C4' energy: -136.955 flat angles C4'-P-C4' energy: -159.123 flat angles P-C4'-P energy: -74.926 tors. eta vs tors. theta energy: -126.235 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: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2806.902314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.902314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.133218 (E_RNA) where: Base-Base interactions energy: -1951.029 where: short stacking energy: -822.419 Base-Backbone interact. energy: -2.516 local terms energy: -854.588380 where: bonds (distance) C4'-P energy: -151.742 bonds (distance) P-C4' energy: -162.392 flat angles C4'-P-C4' energy: -177.702 flat angles P-C4'-P energy: -113.626 tors. eta vs tors. theta energy: -249.126 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2678.960619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.960619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.065739 (E_RNA) where: Base-Base interactions energy: -1819.181 where: short stacking energy: -776.532 Base-Backbone interact. energy: 0.425 local terms energy: -861.310322 where: bonds (distance) C4'-P energy: -149.608 bonds (distance) P-C4' energy: -168.252 flat angles C4'-P-C4' energy: -190.522 flat angles P-C4'-P energy: -122.653 tors. eta vs tors. theta energy: -230.275 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2479.467707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.467707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.769464 (E_RNA) where: Base-Base interactions energy: -1696.120 where: short stacking energy: -746.445 Base-Backbone interact. energy: -1.848 local terms energy: -786.801998 where: bonds (distance) C4'-P energy: -162.736 bonds (distance) P-C4' energy: -152.441 flat angles C4'-P-C4' energy: -160.427 flat angles P-C4'-P energy: -100.249 tors. eta vs tors. theta energy: -210.949 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2436.385662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.385662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.643982 (E_RNA) where: Base-Base interactions energy: -1663.512 where: short stacking energy: -698.265 Base-Backbone interact. energy: -2.179 local terms energy: -771.953590 where: bonds (distance) C4'-P energy: -144.408 bonds (distance) P-C4' energy: -150.040 flat angles C4'-P-C4' energy: -158.075 flat angles P-C4'-P energy: -117.690 tors. eta vs tors. theta energy: -201.741 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2274.572635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.572635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.225738 (E_RNA) where: Base-Base interactions energy: -1513.973 where: short stacking energy: -672.899 Base-Backbone interact. energy: 4.097 local terms energy: -767.349334 where: bonds (distance) C4'-P energy: -152.125 bonds (distance) P-C4' energy: -153.052 flat angles C4'-P-C4' energy: -173.511 flat angles P-C4'-P energy: -101.631 tors. eta vs tors. theta energy: -187.030 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -2211.984773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.984773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.264154 (E_RNA) where: Base-Base interactions energy: -1503.718 where: short stacking energy: -675.904 Base-Backbone interact. energy: 4.913 local terms energy: -715.459875 where: bonds (distance) C4'-P energy: -133.812 bonds (distance) P-C4' energy: -139.667 flat angles C4'-P-C4' energy: -147.806 flat angles P-C4'-P energy: -114.345 tors. eta vs tors. theta energy: -179.831 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -2095.126741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.126741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.323737 (E_RNA) where: Base-Base interactions energy: -1428.010 where: short stacking energy: -623.399 Base-Backbone interact. energy: -3.979 local terms energy: -665.335220 where: bonds (distance) C4'-P energy: -139.915 bonds (distance) P-C4' energy: -122.173 flat angles C4'-P-C4' energy: -146.852 flat angles P-C4'-P energy: -96.898 tors. eta vs tors. theta energy: -159.497 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: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1984.666517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.666517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.794639 (E_RNA) where: Base-Base interactions energy: -1341.790 where: short stacking energy: -570.260 Base-Backbone interact. energy: 1.047 local terms energy: -646.051373 where: bonds (distance) C4'-P energy: -135.738 bonds (distance) P-C4' energy: -123.695 flat angles C4'-P-C4' energy: -142.896 flat angles P-C4'-P energy: -90.234 tors. eta vs tors. theta energy: -153.488 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1873.058303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.058303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.681152 (E_RNA) where: Base-Base interactions energy: -1273.678 where: short stacking energy: -520.185 Base-Backbone interact. energy: -2.263 local terms energy: -599.739833 where: bonds (distance) C4'-P energy: -123.897 bonds (distance) P-C4' energy: -124.246 flat angles C4'-P-C4' energy: -148.488 flat angles P-C4'-P energy: -77.246 tors. eta vs tors. theta energy: -125.863 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1822.129305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.129305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.017591 (E_RNA) where: Base-Base interactions energy: -1267.598 where: short stacking energy: -523.004 Base-Backbone interact. energy: -2.204 local terms energy: -557.215525 where: bonds (distance) C4'-P energy: -115.743 bonds (distance) P-C4' energy: -119.820 flat angles C4'-P-C4' energy: -129.060 flat angles P-C4'-P energy: -65.630 tors. eta vs tors. theta energy: -126.963 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2805.509688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.509688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.611118 (E_RNA) where: Base-Base interactions energy: -1930.767 where: short stacking energy: -800.909 Base-Backbone interact. energy: -3.469 local terms energy: -873.374566 where: bonds (distance) C4'-P energy: -168.925 bonds (distance) P-C4' energy: -161.694 flat angles C4'-P-C4' energy: -182.469 flat angles P-C4'-P energy: -123.034 tors. eta vs tors. theta energy: -237.252 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2683.349630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.349630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.745749 (E_RNA) where: Base-Base interactions energy: -1833.924 where: short stacking energy: -803.115 Base-Backbone interact. energy: -0.417 local terms energy: -850.404981 where: bonds (distance) C4'-P energy: -166.816 bonds (distance) P-C4' energy: -176.923 flat angles C4'-P-C4' energy: -174.049 flat angles P-C4'-P energy: -107.774 tors. eta vs tors. theta energy: -224.844 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2572.694303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.694303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.970396 (E_RNA) where: Base-Base interactions energy: -1750.675 where: short stacking energy: -742.752 Base-Backbone interact. energy: -3.286 local terms energy: -821.009562 where: bonds (distance) C4'-P energy: -145.380 bonds (distance) P-C4' energy: -156.766 flat angles C4'-P-C4' energy: -183.352 flat angles P-C4'-P energy: -111.368 tors. eta vs tors. theta energy: -224.143 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -2420.554853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.554853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.261594 (E_RNA) where: Base-Base interactions energy: -1649.280 where: short stacking energy: -687.441 Base-Backbone interact. energy: -0.145 local terms energy: -776.837140 where: bonds (distance) C4'-P energy: -143.339 bonds (distance) P-C4' energy: -144.794 flat angles C4'-P-C4' energy: -169.693 flat angles P-C4'-P energy: -113.229 tors. eta vs tors. theta energy: -205.783 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: 56 Temperature: 1.100000 Total energy: -2305.473189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.473189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.166117 (E_RNA) where: Base-Base interactions energy: -1530.944 where: short stacking energy: -701.043 Base-Backbone interact. energy: -4.466 local terms energy: -771.755678 where: bonds (distance) C4'-P energy: -132.203 bonds (distance) P-C4' energy: -156.929 flat angles C4'-P-C4' energy: -171.238 flat angles P-C4'-P energy: -109.042 tors. eta vs tors. theta energy: -202.344 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -2246.647113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.647113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.577861 (E_RNA) where: Base-Base interactions energy: -1537.525 where: short stacking energy: -646.053 Base-Backbone interact. energy: 5.186 local terms energy: -716.239626 where: bonds (distance) C4'-P energy: -144.271 bonds (distance) P-C4' energy: -146.703 flat angles C4'-P-C4' energy: -155.292 flat angles P-C4'-P energy: -98.897 tors. eta vs tors. theta energy: -171.076 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -2118.340781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.340781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.428078 (E_RNA) where: Base-Base interactions energy: -1424.300 where: short stacking energy: -610.632 Base-Backbone interact. energy: 1.845 local terms energy: -696.973283 where: bonds (distance) C4'-P energy: -143.720 bonds (distance) P-C4' energy: -141.220 flat angles C4'-P-C4' energy: -150.220 flat angles P-C4'-P energy: -102.024 tors. eta vs tors. theta energy: -159.789 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -2022.757033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.757033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.450950 (E_RNA) where: Base-Base interactions energy: -1339.117 where: short stacking energy: -586.618 Base-Backbone interact. energy: -5.621 local terms energy: -680.713243 where: bonds (distance) C4'-P energy: -133.378 bonds (distance) P-C4' energy: -135.335 flat angles C4'-P-C4' energy: -157.426 flat angles P-C4'-P energy: -101.209 tors. eta vs tors. theta energy: -153.365 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: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1884.189182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.189182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.639254 (E_RNA) where: Base-Base interactions energy: -1264.950 where: short stacking energy: -530.848 Base-Backbone interact. energy: -2.735 local terms energy: -618.954923 where: bonds (distance) C4'-P energy: -130.072 bonds (distance) P-C4' energy: -126.811 flat angles C4'-P-C4' energy: -124.511 flat angles P-C4'-P energy: -102.111 tors. eta vs tors. theta energy: -135.450 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1825.517761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.517761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.604101 (E_RNA) where: Base-Base interactions energy: -1271.294 where: short stacking energy: -524.175 Base-Backbone interact. energy: 6.021 local terms energy: -564.331376 where: bonds (distance) C4'-P energy: -105.728 bonds (distance) P-C4' energy: -126.140 flat angles C4'-P-C4' energy: -118.206 flat angles P-C4'-P energy: -82.262 tors. eta vs tors. theta energy: -131.995 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2780.590111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.590111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.980104 (E_RNA) where: Base-Base interactions energy: -1936.732 where: short stacking energy: -811.787 Base-Backbone interact. energy: -3.113 local terms energy: -842.134945 where: bonds (distance) C4'-P energy: -164.706 bonds (distance) P-C4' energy: -155.549 flat angles C4'-P-C4' energy: -175.051 flat angles P-C4'-P energy: -119.801 tors. eta vs tors. theta energy: -227.029 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2679.674180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.674180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.079908 (E_RNA) where: Base-Base interactions energy: -1847.227 where: short stacking energy: -797.405 Base-Backbone interact. energy: -2.537 local terms energy: -831.316138 where: bonds (distance) C4'-P energy: -153.102 bonds (distance) P-C4' energy: -158.807 flat angles C4'-P-C4' energy: -182.119 flat angles P-C4'-P energy: -121.567 tors. eta vs tors. theta energy: -215.721 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2563.644482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.644482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.718376 (E_RNA) where: Base-Base interactions energy: -1733.943 where: short stacking energy: -736.505 Base-Backbone interact. energy: 2.403 local terms energy: -834.178353 where: bonds (distance) C4'-P energy: -158.782 bonds (distance) P-C4' energy: -162.707 flat angles C4'-P-C4' energy: -172.308 flat angles P-C4'-P energy: -119.572 tors. eta vs tors. theta energy: -220.808 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2432.325462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.325462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.851779 (E_RNA) where: Base-Base interactions energy: -1670.745 where: short stacking energy: -712.237 Base-Backbone interact. energy: 0.730 local terms energy: -767.836831 where: bonds (distance) C4'-P energy: -127.553 bonds (distance) P-C4' energy: -162.832 flat angles C4'-P-C4' energy: -171.546 flat angles P-C4'-P energy: -105.953 tors. eta vs tors. theta energy: -199.953 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2299.300236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.300236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.115313 (E_RNA) where: Base-Base interactions energy: -1554.880 where: short stacking energy: -676.212 Base-Backbone interact. energy: -3.715 local terms energy: -742.519826 where: bonds (distance) C4'-P energy: -134.518 bonds (distance) P-C4' energy: -151.188 flat angles C4'-P-C4' energy: -173.885 flat angles P-C4'-P energy: -98.752 tors. eta vs tors. theta energy: -184.177 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -2163.869811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.869811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.195437 (E_RNA) where: Base-Base interactions energy: -1444.909 where: short stacking energy: -650.807 Base-Backbone interact. energy: -0.087 local terms energy: -721.199819 where: bonds (distance) C4'-P energy: -133.150 bonds (distance) P-C4' energy: -151.259 flat angles C4'-P-C4' energy: -147.507 flat angles P-C4'-P energy: -120.597 tors. eta vs tors. theta energy: -168.686 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -2174.054459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.054459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.011870 (E_RNA) where: Base-Base interactions energy: -1498.872 where: short stacking energy: -641.809 Base-Backbone interact. energy: 7.528 local terms energy: -685.668116 where: bonds (distance) C4'-P energy: -115.850 bonds (distance) P-C4' energy: -138.065 flat angles C4'-P-C4' energy: -151.981 flat angles P-C4'-P energy: -95.598 tors. eta vs tors. theta energy: -184.174 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1981.906313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.906313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.890913 (E_RNA) where: Base-Base interactions energy: -1346.026 where: short stacking energy: -575.931 Base-Backbone interact. energy: -4.296 local terms energy: -634.569705 where: bonds (distance) C4'-P energy: -136.528 bonds (distance) P-C4' energy: -127.496 flat angles C4'-P-C4' energy: -140.122 flat angles P-C4'-P energy: -81.543 tors. eta vs tors. theta energy: -148.881 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1943.104451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.104451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.124349 (E_RNA) where: Base-Base interactions energy: -1301.306 where: short stacking energy: -538.529 Base-Backbone interact. energy: 3.010 local terms energy: -650.827782 where: bonds (distance) C4'-P energy: -117.969 bonds (distance) P-C4' energy: -129.939 flat angles C4'-P-C4' energy: -158.016 flat angles P-C4'-P energy: -92.100 tors. eta vs tors. theta energy: -152.803 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: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1822.029247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.029247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.611540 (E_RNA) where: Base-Base interactions energy: -1219.530 where: short stacking energy: -513.759 Base-Backbone interact. energy: -0.268 local terms energy: -609.813734 where: bonds (distance) C4'-P energy: -121.775 bonds (distance) P-C4' energy: -140.172 flat angles C4'-P-C4' energy: -142.656 flat angles P-C4'-P energy: -74.777 tors. eta vs tors. theta energy: -130.434 Dist. restrs. and SS energy: 7.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2814.245849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.245849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.263242 (E_RNA) where: Base-Base interactions energy: -1927.822 where: short stacking energy: -826.210 Base-Backbone interact. energy: -1.427 local terms energy: -886.014231 where: bonds (distance) C4'-P energy: -170.055 bonds (distance) P-C4' energy: -175.446 flat angles C4'-P-C4' energy: -172.281 flat angles P-C4'-P energy: -124.528 tors. eta vs tors. theta energy: -243.704 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2699.513388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.513388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.294050 (E_RNA) where: Base-Base interactions energy: -1848.992 where: short stacking energy: -790.777 Base-Backbone interact. energy: -1.676 local terms energy: -850.626120 where: bonds (distance) C4'-P energy: -158.732 bonds (distance) P-C4' energy: -161.103 flat angles C4'-P-C4' energy: -183.887 flat angles P-C4'-P energy: -122.346 tors. eta vs tors. theta energy: -224.559 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2585.982031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.982031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.067123 (E_RNA) where: Base-Base interactions energy: -1772.804 where: short stacking energy: -778.391 Base-Backbone interact. energy: 9.333 local terms energy: -825.596539 where: bonds (distance) C4'-P energy: -154.541 bonds (distance) P-C4' energy: -150.468 flat angles C4'-P-C4' energy: -175.162 flat angles P-C4'-P energy: -114.804 tors. eta vs tors. theta energy: -230.622 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: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2467.478440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.478440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.299021 (E_RNA) where: Base-Base interactions energy: -1653.586 where: short stacking energy: -715.825 Base-Backbone interact. energy: -1.062 local terms energy: -818.650559 where: bonds (distance) C4'-P energy: -158.127 bonds (distance) P-C4' energy: -138.304 flat angles C4'-P-C4' energy: -191.540 flat angles P-C4'-P energy: -127.755 tors. eta vs tors. theta energy: -202.924 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -2303.652939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.652939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.225128 (E_RNA) where: Base-Base interactions energy: -1518.103 where: short stacking energy: -677.964 Base-Backbone interact. energy: -1.060 local terms energy: -786.061243 where: bonds (distance) C4'-P energy: -151.741 bonds (distance) P-C4' energy: -166.051 flat angles C4'-P-C4' energy: -167.576 flat angles P-C4'-P energy: -104.530 tors. eta vs tors. theta energy: -196.164 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: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -2201.867011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.867011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.803000 (E_RNA) where: Base-Base interactions energy: -1488.218 where: short stacking energy: -645.200 Base-Backbone interact. energy: 12.424 local terms energy: -728.008253 where: bonds (distance) C4'-P energy: -132.557 bonds (distance) P-C4' energy: -126.876 flat angles C4'-P-C4' energy: -164.652 flat angles P-C4'-P energy: -106.092 tors. eta vs tors. theta energy: -197.830 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -2167.526867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.526867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.694828 (E_RNA) where: Base-Base interactions energy: -1458.090 where: short stacking energy: -630.878 Base-Backbone interact. energy: 2.061 local terms energy: -715.665726 where: bonds (distance) C4'-P energy: -143.042 bonds (distance) P-C4' energy: -135.662 flat angles C4'-P-C4' energy: -153.393 flat angles P-C4'-P energy: -103.180 tors. eta vs tors. theta energy: -180.388 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -2019.047233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.047233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.784420 (E_RNA) where: Base-Base interactions energy: -1365.701 where: short stacking energy: -574.983 Base-Backbone interact. energy: 0.645 local terms energy: -656.728307 where: bonds (distance) C4'-P energy: -120.833 bonds (distance) P-C4' energy: -136.866 flat angles C4'-P-C4' energy: -158.648 flat angles P-C4'-P energy: -76.195 tors. eta vs tors. theta energy: -164.186 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: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1915.747482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.747482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.583940 (E_RNA) where: Base-Base interactions energy: -1305.056 where: short stacking energy: -537.345 Base-Backbone interact. energy: 6.662 local terms energy: -620.190254 where: bonds (distance) C4'-P energy: -131.052 bonds (distance) P-C4' energy: -129.555 flat angles C4'-P-C4' energy: -139.322 flat angles P-C4'-P energy: -87.438 tors. eta vs tors. theta energy: -132.824 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1811.310335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.310335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.954394 (E_RNA) where: Base-Base interactions energy: -1255.508 where: short stacking energy: -505.194 Base-Backbone interact. energy: 3.328 local terms energy: -565.774581 where: bonds (distance) C4'-P energy: -117.949 bonds (distance) P-C4' energy: -115.056 flat angles C4'-P-C4' energy: -131.322 flat angles P-C4'-P energy: -79.640 tors. eta vs tors. theta energy: -121.807 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2823.836404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.836404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.238812 (E_RNA) where: Base-Base interactions energy: -1957.725 where: short stacking energy: -809.472 Base-Backbone interact. energy: -0.714 local terms energy: -866.800487 where: bonds (distance) C4'-P energy: -159.987 bonds (distance) P-C4' energy: -163.796 flat angles C4'-P-C4' energy: -172.608 flat angles P-C4'-P energy: -123.814 tors. eta vs tors. theta energy: -246.596 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2674.624825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.624825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.893822 (E_RNA) where: Base-Base interactions energy: -1804.149 where: short stacking energy: -734.504 Base-Backbone interact. energy: -8.692 local terms energy: -863.053366 where: bonds (distance) C4'-P energy: -172.438 bonds (distance) P-C4' energy: -154.536 flat angles C4'-P-C4' energy: -183.039 flat angles P-C4'-P energy: -139.821 tors. eta vs tors. theta energy: -213.218 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2565.315290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.315290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.032634 (E_RNA) where: Base-Base interactions energy: -1750.319 where: short stacking energy: -750.389 Base-Backbone interact. energy: -0.352 local terms energy: -817.361360 where: bonds (distance) C4'-P energy: -159.362 bonds (distance) P-C4' energy: -161.967 flat angles C4'-P-C4' energy: -158.239 flat angles P-C4'-P energy: -119.073 tors. eta vs tors. theta energy: -218.721 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: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2421.752040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.752040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.047522 (E_RNA) where: Base-Base interactions energy: -1656.482 where: short stacking energy: -707.813 Base-Backbone interact. energy: -5.577 local terms energy: -763.988454 where: bonds (distance) C4'-P energy: -143.387 bonds (distance) P-C4' energy: -125.758 flat angles C4'-P-C4' energy: -181.239 flat angles P-C4'-P energy: -122.614 tors. eta vs tors. theta energy: -190.991 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -2293.188597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.188597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.695631 (E_RNA) where: Base-Base interactions energy: -1539.560 where: short stacking energy: -678.112 Base-Backbone interact. energy: -3.031 local terms energy: -752.104773 where: bonds (distance) C4'-P energy: -134.366 bonds (distance) P-C4' energy: -138.993 flat angles C4'-P-C4' energy: -162.155 flat angles P-C4'-P energy: -122.239 tors. eta vs tors. theta energy: -194.352 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2191.890709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.890709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.051094 (E_RNA) where: Base-Base interactions energy: -1453.330 where: short stacking energy: -637.584 Base-Backbone interact. energy: -0.873 local terms energy: -739.848925 where: bonds (distance) C4'-P energy: -135.060 bonds (distance) P-C4' energy: -158.251 flat angles C4'-P-C4' energy: -167.504 flat angles P-C4'-P energy: -91.984 tors. eta vs tors. theta energy: -187.050 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: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -2212.112372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.112372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.662152 (E_RNA) where: Base-Base interactions energy: -1509.450 where: short stacking energy: -620.932 Base-Backbone interact. energy: -2.485 local terms energy: -701.727341 where: bonds (distance) C4'-P energy: -130.716 bonds (distance) P-C4' energy: -144.257 flat angles C4'-P-C4' energy: -151.116 flat angles P-C4'-P energy: -107.371 tors. eta vs tors. theta energy: -168.267 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1987.967336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.967336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.794994 (E_RNA) where: Base-Base interactions energy: -1340.716 where: short stacking energy: -565.879 Base-Backbone interact. energy: 3.055 local terms energy: -653.133266 where: bonds (distance) C4'-P energy: -113.325 bonds (distance) P-C4' energy: -138.733 flat angles C4'-P-C4' energy: -153.755 flat angles P-C4'-P energy: -100.108 tors. eta vs tors. theta energy: -147.212 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1869.094526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.094526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.929095 (E_RNA) where: Base-Base interactions energy: -1260.584 where: short stacking energy: -519.275 Base-Backbone interact. energy: -1.625 local terms energy: -609.719785 where: bonds (distance) C4'-P energy: -132.009 bonds (distance) P-C4' energy: -127.592 flat angles C4'-P-C4' energy: -149.720 flat angles P-C4'-P energy: -77.264 tors. eta vs tors. theta energy: -123.135 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1810.716406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.716406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.513748 (E_RNA) where: Base-Base interactions energy: -1208.770 where: short stacking energy: -498.166 Base-Backbone interact. energy: -1.286 local terms energy: -604.457453 where: bonds (distance) C4'-P energy: -137.422 bonds (distance) P-C4' energy: -127.388 flat angles C4'-P-C4' energy: -143.043 flat angles P-C4'-P energy: -75.256 tors. eta vs tors. theta energy: -121.349 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: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2815.347087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.347087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.726138 (E_RNA) where: Base-Base interactions energy: -1972.359 where: short stacking energy: -815.737 Base-Backbone interact. energy: 4.848 local terms energy: -849.216049 where: bonds (distance) C4'-P energy: -156.078 bonds (distance) P-C4' energy: -162.419 flat angles C4'-P-C4' energy: -176.337 flat angles P-C4'-P energy: -117.778 tors. eta vs tors. theta energy: -236.603 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2683.140106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.140106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.444698 (E_RNA) where: Base-Base interactions energy: -1859.743 where: short stacking energy: -789.863 Base-Backbone interact. energy: 1.851 local terms energy: -826.552738 where: bonds (distance) C4'-P energy: -128.414 bonds (distance) P-C4' energy: -164.327 flat angles C4'-P-C4' energy: -186.925 flat angles P-C4'-P energy: -121.888 tors. eta vs tors. theta energy: -224.997 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2570.557978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.557978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.487853 (E_RNA) where: Base-Base interactions energy: -1739.309 where: short stacking energy: -747.648 Base-Backbone interact. energy: -2.389 local terms energy: -830.789864 where: bonds (distance) C4'-P energy: -162.606 bonds (distance) P-C4' energy: -153.237 flat angles C4'-P-C4' energy: -167.926 flat angles P-C4'-P energy: -120.877 tors. eta vs tors. theta energy: -226.145 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2433.368869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.368869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.270564 (E_RNA) where: Base-Base interactions energy: -1653.611 where: short stacking energy: -699.910 Base-Backbone interact. energy: 0.558 local terms energy: -789.218158 where: bonds (distance) C4'-P energy: -164.266 bonds (distance) P-C4' energy: -148.566 flat angles C4'-P-C4' energy: -171.423 flat angles P-C4'-P energy: -113.880 tors. eta vs tors. theta energy: -191.083 Dist. restrs. and SS energy: 8.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -2298.576771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.576771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.159447 (E_RNA) where: Base-Base interactions energy: -1559.784 where: short stacking energy: -687.981 Base-Backbone interact. energy: -3.565 local terms energy: -737.810309 where: bonds (distance) C4'-P energy: -128.087 bonds (distance) P-C4' energy: -137.446 flat angles C4'-P-C4' energy: -163.123 flat angles P-C4'-P energy: -108.547 tors. eta vs tors. theta energy: -200.608 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -2192.826692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.826692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.426055 (E_RNA) where: Base-Base interactions energy: -1473.331 where: short stacking energy: -655.738 Base-Backbone interact. energy: -0.152 local terms energy: -721.943256 where: bonds (distance) C4'-P energy: -133.585 bonds (distance) P-C4' energy: -149.061 flat angles C4'-P-C4' energy: -157.767 flat angles P-C4'-P energy: -106.531 tors. eta vs tors. theta energy: -175.000 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -2211.217804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.217804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.900385 (E_RNA) where: Base-Base interactions energy: -1498.075 where: short stacking energy: -613.953 Base-Backbone interact. energy: -2.535 local terms energy: -712.290711 where: bonds (distance) C4'-P energy: -133.234 bonds (distance) P-C4' energy: -129.239 flat angles C4'-P-C4' energy: -153.199 flat angles P-C4'-P energy: -118.079 tors. eta vs tors. theta energy: -178.540 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -2012.631927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.631927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.852470 (E_RNA) where: Base-Base interactions energy: -1360.591 where: short stacking energy: -538.355 Base-Backbone interact. energy: -1.973 local terms energy: -652.288029 where: bonds (distance) C4'-P energy: -138.343 bonds (distance) P-C4' energy: -142.408 flat angles C4'-P-C4' energy: -155.115 flat angles P-C4'-P energy: -75.672 tors. eta vs tors. theta energy: -140.750 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1904.624609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.624609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.371812 (E_RNA) where: Base-Base interactions energy: -1291.243 where: short stacking energy: -526.379 Base-Backbone interact. energy: -3.176 local terms energy: -620.952990 where: bonds (distance) C4'-P energy: -113.785 bonds (distance) P-C4' energy: -140.015 flat angles C4'-P-C4' energy: -139.919 flat angles P-C4'-P energy: -91.474 tors. eta vs tors. theta energy: -135.759 Dist. restrs. and SS energy: 10.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1846.637400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.637400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.380891 (E_RNA) where: Base-Base interactions energy: -1253.605 where: short stacking energy: -510.565 Base-Backbone interact. energy: -1.541 local terms energy: -595.234492 where: bonds (distance) C4'-P energy: -113.973 bonds (distance) P-C4' energy: -139.707 flat angles C4'-P-C4' energy: -137.946 flat angles P-C4'-P energy: -72.124 tors. eta vs tors. theta energy: -131.484 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2818.732448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.732448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.747403 (E_RNA) where: Base-Base interactions energy: -1967.200 where: short stacking energy: -814.269 Base-Backbone interact. energy: -3.587 local terms energy: -848.960297 where: bonds (distance) C4'-P energy: -148.831 bonds (distance) P-C4' energy: -164.970 flat angles C4'-P-C4' energy: -180.417 flat angles P-C4'-P energy: -115.764 tors. eta vs tors. theta energy: -238.979 Dist. restrs. and SS energy: 1.015 (S_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: 61 Temperature: 0.950000 Total energy: -2681.538133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.538133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.263827 (E_RNA) where: Base-Base interactions energy: -1856.379 where: short stacking energy: -804.109 Base-Backbone interact. energy: 1.505 local terms energy: -828.389941 where: bonds (distance) C4'-P energy: -143.701 bonds (distance) P-C4' energy: -161.461 flat angles C4'-P-C4' energy: -173.212 flat angles P-C4'-P energy: -127.956 tors. eta vs tors. theta energy: -222.059 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2562.973254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.973254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.592847 (E_RNA) where: Base-Base interactions energy: -1751.329 where: short stacking energy: -734.627 Base-Backbone interact. energy: -2.415 local terms energy: -812.849525 where: bonds (distance) C4'-P energy: -172.012 bonds (distance) P-C4' energy: -154.261 flat angles C4'-P-C4' energy: -164.438 flat angles P-C4'-P energy: -93.709 tors. eta vs tors. theta energy: -228.430 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: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2413.980439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.980439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.506687 (E_RNA) where: Base-Base interactions energy: -1630.662 where: short stacking energy: -704.918 Base-Backbone interact. energy: -3.469 local terms energy: -787.375519 where: bonds (distance) C4'-P energy: -136.633 bonds (distance) P-C4' energy: -149.563 flat angles C4'-P-C4' energy: -178.729 flat angles P-C4'-P energy: -105.693 tors. eta vs tors. theta energy: -216.757 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2299.295243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.295243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.337462 (E_RNA) where: Base-Base interactions energy: -1548.786 where: short stacking energy: -676.581 Base-Backbone interact. energy: 2.408 local terms energy: -754.959803 where: bonds (distance) C4'-P energy: -150.327 bonds (distance) P-C4' energy: -152.623 flat angles C4'-P-C4' energy: -158.576 flat angles P-C4'-P energy: -112.348 tors. eta vs tors. theta energy: -181.086 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2288.156376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.156376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.588103 (E_RNA) where: Base-Base interactions energy: -1544.977 where: short stacking energy: -652.628 Base-Backbone interact. energy: -3.889 local terms energy: -741.721642 where: bonds (distance) C4'-P energy: -132.547 bonds (distance) P-C4' energy: -146.168 flat angles C4'-P-C4' energy: -151.798 flat angles P-C4'-P energy: -115.020 tors. eta vs tors. theta energy: -196.189 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -2109.505010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.505010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.046114 (E_RNA) where: Base-Base interactions energy: -1422.686 where: short stacking energy: -608.158 Base-Backbone interact. energy: -2.579 local terms energy: -686.781747 where: bonds (distance) C4'-P energy: -140.235 bonds (distance) P-C4' energy: -126.516 flat angles C4'-P-C4' energy: -159.643 flat angles P-C4'-P energy: -93.084 tors. eta vs tors. theta energy: -167.303 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -2015.350957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.350957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.402349 (E_RNA) where: Base-Base interactions energy: -1362.567 where: short stacking energy: -552.075 Base-Backbone interact. energy: 5.668 local terms energy: -660.503654 where: bonds (distance) C4'-P energy: -133.963 bonds (distance) P-C4' energy: -139.507 flat angles C4'-P-C4' energy: -149.355 flat angles P-C4'-P energy: -95.160 tors. eta vs tors. theta energy: -142.519 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1878.599152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.599152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.674888 (E_RNA) where: Base-Base interactions energy: -1244.712 where: short stacking energy: -528.073 Base-Backbone interact. energy: -4.716 local terms energy: -637.246802 where: bonds (distance) C4'-P energy: -136.027 bonds (distance) P-C4' energy: -121.867 flat angles C4'-P-C4' energy: -141.127 flat angles P-C4'-P energy: -104.001 tors. eta vs tors. theta energy: -134.225 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1870.191109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.191109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.424256 (E_RNA) where: Base-Base interactions energy: -1278.487 where: short stacking energy: -500.462 Base-Backbone interact. energy: -1.118 local terms energy: -591.819171 where: bonds (distance) C4'-P energy: -122.640 bonds (distance) P-C4' energy: -106.702 flat angles C4'-P-C4' energy: -146.631 flat angles P-C4'-P energy: -99.504 tors. eta vs tors. theta energy: -116.342 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: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2848.801225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.801225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.517369 (E_RNA) where: Base-Base interactions energy: -1980.084 where: short stacking energy: -834.391 Base-Backbone interact. energy: -2.542 local terms energy: -867.892010 where: bonds (distance) C4'-P energy: -161.398 bonds (distance) P-C4' energy: -158.179 flat angles C4'-P-C4' energy: -174.775 flat angles P-C4'-P energy: -127.903 tors. eta vs tors. theta energy: -245.637 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2695.325335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.325335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.993784 (E_RNA) where: Base-Base interactions energy: -1845.606 where: short stacking energy: -769.037 Base-Backbone interact. energy: -2.166 local terms energy: -849.222303 where: bonds (distance) C4'-P energy: -165.437 bonds (distance) P-C4' energy: -164.314 flat angles C4'-P-C4' energy: -182.034 flat angles P-C4'-P energy: -109.948 tors. eta vs tors. theta energy: -227.490 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2530.920229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.920229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.108436 (E_RNA) where: Base-Base interactions energy: -1718.807 where: short stacking energy: -727.687 Base-Backbone interact. energy: -4.429 local terms energy: -810.873149 where: bonds (distance) C4'-P energy: -163.252 bonds (distance) P-C4' energy: -153.010 flat angles C4'-P-C4' energy: -161.593 flat angles P-C4'-P energy: -118.544 tors. eta vs tors. theta energy: -214.475 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2394.906930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.906930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.371517 (E_RNA) where: Base-Base interactions energy: -1605.285 where: short stacking energy: -692.516 Base-Backbone interact. energy: 2.237 local terms energy: -796.323538 where: bonds (distance) C4'-P energy: -171.583 bonds (distance) P-C4' energy: -152.080 flat angles C4'-P-C4' energy: -173.943 flat angles P-C4'-P energy: -109.109 tors. eta vs tors. theta energy: -189.607 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -2263.156845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.156845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.342698 (E_RNA) where: Base-Base interactions energy: -1532.065 where: short stacking energy: -656.060 Base-Backbone interact. energy: 9.813 local terms energy: -743.090295 where: bonds (distance) C4'-P energy: -148.921 bonds (distance) P-C4' energy: -125.851 flat angles C4'-P-C4' energy: -169.454 flat angles P-C4'-P energy: -116.064 tors. eta vs tors. theta energy: -182.800 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -2321.345981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.345981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.729841 (E_RNA) where: Base-Base interactions energy: -1578.635 where: short stacking energy: -697.740 Base-Backbone interact. energy: -2.781 local terms energy: -741.314330 where: bonds (distance) C4'-P energy: -137.448 bonds (distance) P-C4' energy: -151.721 flat angles C4'-P-C4' energy: -161.323 flat angles P-C4'-P energy: -106.503 tors. eta vs tors. theta energy: -184.319 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -2122.796934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.796934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.000616 (E_RNA) where: Base-Base interactions energy: -1430.901 where: short stacking energy: -646.609 Base-Backbone interact. energy: -4.190 local terms energy: -690.909378 where: bonds (distance) C4'-P energy: -153.138 bonds (distance) P-C4' energy: -139.170 flat angles C4'-P-C4' energy: -142.375 flat angles P-C4'-P energy: -91.280 tors. eta vs tors. theta energy: -164.946 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -2004.275785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.275785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.197837 (E_RNA) where: Base-Base interactions energy: -1362.070 where: short stacking energy: -575.091 Base-Backbone interact. energy: 2.469 local terms energy: -646.596513 where: bonds (distance) C4'-P energy: -134.706 bonds (distance) P-C4' energy: -136.257 flat angles C4'-P-C4' energy: -132.470 flat angles P-C4'-P energy: -101.507 tors. eta vs tors. theta energy: -141.657 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: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1849.941162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.941162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.224676 (E_RNA) where: Base-Base interactions energy: -1260.356 where: short stacking energy: -548.070 Base-Backbone interact. energy: 2.684 local terms energy: -600.552740 where: bonds (distance) C4'-P energy: -104.776 bonds (distance) P-C4' energy: -135.882 flat angles C4'-P-C4' energy: -139.758 flat angles P-C4'-P energy: -81.297 tors. eta vs tors. theta energy: -138.839 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1872.747711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.747711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.021907 (E_RNA) where: Base-Base interactions energy: -1251.400 where: short stacking energy: -515.604 Base-Backbone interact. energy: -0.213 local terms energy: -624.408763 where: bonds (distance) C4'-P energy: -142.240 bonds (distance) P-C4' energy: -131.558 flat angles C4'-P-C4' energy: -134.387 flat angles P-C4'-P energy: -88.575 tors. eta vs tors. theta energy: -127.649 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2836.756770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.756770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.897127 (E_RNA) where: Base-Base interactions energy: -1982.358 where: short stacking energy: -842.110 Base-Backbone interact. energy: 3.032 local terms energy: -859.571150 where: bonds (distance) C4'-P energy: -154.568 bonds (distance) P-C4' energy: -153.264 flat angles C4'-P-C4' energy: -195.925 flat angles P-C4'-P energy: -109.674 tors. eta vs tors. theta energy: -246.140 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: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2691.124877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.124877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.754511 (E_RNA) where: Base-Base interactions energy: -1845.419 where: short stacking energy: -797.512 Base-Backbone interact. energy: 0.648 local terms energy: -847.983599 where: bonds (distance) C4'-P energy: -162.087 bonds (distance) P-C4' energy: -141.040 flat angles C4'-P-C4' energy: -190.709 flat angles P-C4'-P energy: -115.655 tors. eta vs tors. theta energy: -238.493 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2555.234099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.234099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.021478 (E_RNA) where: Base-Base interactions energy: -1759.301 where: short stacking energy: -756.252 Base-Backbone interact. energy: -3.071 local terms energy: -796.649291 where: bonds (distance) C4'-P energy: -147.506 bonds (distance) P-C4' energy: -147.167 flat angles C4'-P-C4' energy: -172.624 flat angles P-C4'-P energy: -124.664 tors. eta vs tors. theta energy: -204.688 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: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2421.402615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.402615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.128297 (E_RNA) where: Base-Base interactions energy: -1634.734 where: short stacking energy: -730.690 Base-Backbone interact. energy: -3.150 local terms energy: -788.243763 where: bonds (distance) C4'-P energy: -146.174 bonds (distance) P-C4' energy: -168.310 flat angles C4'-P-C4' energy: -165.864 flat angles P-C4'-P energy: -107.025 tors. eta vs tors. theta energy: -200.871 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2286.628677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.628677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.660421 (E_RNA) where: Base-Base interactions energy: -1523.496 where: short stacking energy: -688.891 Base-Backbone interact. energy: 0.572 local terms energy: -765.736694 where: bonds (distance) C4'-P energy: -152.766 bonds (distance) P-C4' energy: -147.569 flat angles C4'-P-C4' energy: -169.868 flat angles P-C4'-P energy: -113.578 tors. eta vs tors. theta energy: -181.956 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -2297.580211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.580211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.161924 (E_RNA) where: Base-Base interactions energy: -1589.473 where: short stacking energy: -680.351 Base-Backbone interact. energy: -3.263 local terms energy: -707.426211 where: bonds (distance) C4'-P energy: -125.856 bonds (distance) P-C4' energy: -150.249 flat angles C4'-P-C4' energy: -151.816 flat angles P-C4'-P energy: -102.665 tors. eta vs tors. theta energy: -176.840 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -2103.202544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.202544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.601422 (E_RNA) where: Base-Base interactions energy: -1416.728 where: short stacking energy: -621.857 Base-Backbone interact. energy: -2.002 local terms energy: -687.870722 where: bonds (distance) C4'-P energy: -129.763 bonds (distance) P-C4' energy: -155.487 flat angles C4'-P-C4' energy: -147.284 flat angles P-C4'-P energy: -84.730 tors. eta vs tors. theta energy: -170.607 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -2030.945946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.945946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.699919 (E_RNA) where: Base-Base interactions energy: -1369.670 where: short stacking energy: -592.859 Base-Backbone interact. energy: -3.286 local terms energy: -661.743511 where: bonds (distance) C4'-P energy: -131.635 bonds (distance) P-C4' energy: -135.537 flat angles C4'-P-C4' energy: -157.449 flat angles P-C4'-P energy: -95.650 tors. eta vs tors. theta energy: -141.473 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: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1884.513978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.513978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.127339 (E_RNA) where: Base-Base interactions energy: -1295.610 where: short stacking energy: -554.412 Base-Backbone interact. energy: 1.010 local terms energy: -593.527636 where: bonds (distance) C4'-P energy: -120.510 bonds (distance) P-C4' energy: -137.645 flat angles C4'-P-C4' energy: -134.919 flat angles P-C4'-P energy: -89.136 tors. eta vs tors. theta energy: -111.318 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1874.704153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.704153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.766632 (E_RNA) where: Base-Base interactions energy: -1260.506 where: short stacking energy: -540.144 Base-Backbone interact. energy: -3.175 local terms energy: -615.085857 where: bonds (distance) C4'-P energy: -131.252 bonds (distance) P-C4' energy: -119.607 flat angles C4'-P-C4' energy: -129.108 flat angles P-C4'-P energy: -77.536 tors. eta vs tors. theta energy: -157.582 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2851.673490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.673490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.037815 (E_RNA) where: Base-Base interactions energy: -1972.561 where: short stacking energy: -809.347 Base-Backbone interact. energy: -0.906 local terms energy: -879.570875 where: bonds (distance) C4'-P energy: -157.617 bonds (distance) P-C4' energy: -174.534 flat angles C4'-P-C4' energy: -186.096 flat angles P-C4'-P energy: -126.403 tors. eta vs tors. theta energy: -234.921 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2712.085863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.085863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.624637 (E_RNA) where: Base-Base interactions energy: -1862.073 where: short stacking energy: -831.608 Base-Backbone interact. energy: -2.041 local terms energy: -852.511305 where: bonds (distance) C4'-P energy: -156.165 bonds (distance) P-C4' energy: -147.117 flat angles C4'-P-C4' energy: -190.230 flat angles P-C4'-P energy: -117.269 tors. eta vs tors. theta energy: -241.731 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2499.302087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.302087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.828984 (E_RNA) where: Base-Base interactions energy: -1724.627 where: short stacking energy: -748.362 Base-Backbone interact. energy: 4.430 local terms energy: -781.631964 where: bonds (distance) C4'-P energy: -154.691 bonds (distance) P-C4' energy: -144.369 flat angles C4'-P-C4' energy: -165.504 flat angles P-C4'-P energy: -113.319 tors. eta vs tors. theta energy: -203.748 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: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2398.238227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.238227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.063811 (E_RNA) where: Base-Base interactions energy: -1655.811 where: short stacking energy: -710.964 Base-Backbone interact. energy: -4.385 local terms energy: -745.867841 where: bonds (distance) C4'-P energy: -126.880 bonds (distance) P-C4' energy: -155.718 flat angles C4'-P-C4' energy: -166.291 flat angles P-C4'-P energy: -87.374 tors. eta vs tors. theta energy: -209.606 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -2379.065662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.065662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.299597 (E_RNA) where: Base-Base interactions energy: -1623.568 where: short stacking energy: -687.647 Base-Backbone interact. energy: -1.441 local terms energy: -757.291153 where: bonds (distance) C4'-P energy: -162.499 bonds (distance) P-C4' energy: -134.937 flat angles C4'-P-C4' energy: -158.644 flat angles P-C4'-P energy: -110.840 tors. eta vs tors. theta energy: -190.370 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2217.325818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.325818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.336851 (E_RNA) where: Base-Base interactions energy: -1487.532 where: short stacking energy: -643.367 Base-Backbone interact. energy: -0.397 local terms energy: -731.407829 where: bonds (distance) C4'-P energy: -133.647 bonds (distance) P-C4' energy: -151.225 flat angles C4'-P-C4' energy: -154.036 flat angles P-C4'-P energy: -100.506 tors. eta vs tors. theta energy: -191.994 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -2112.312601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.312601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.774209 (E_RNA) where: Base-Base interactions energy: -1455.510 where: short stacking energy: -619.797 Base-Backbone interact. energy: -3.333 local terms energy: -654.930946 where: bonds (distance) C4'-P energy: -120.512 bonds (distance) P-C4' energy: -138.744 flat angles C4'-P-C4' energy: -149.169 flat angles P-C4'-P energy: -92.419 tors. eta vs tors. theta energy: -154.087 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1981.974828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.974828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.485426 (E_RNA) where: Base-Base interactions energy: -1322.211 where: short stacking energy: -561.854 Base-Backbone interact. energy: 0.351 local terms energy: -662.625430 where: bonds (distance) C4'-P energy: -157.116 bonds (distance) P-C4' energy: -127.336 flat angles C4'-P-C4' energy: -147.683 flat angles P-C4'-P energy: -77.808 tors. eta vs tors. theta energy: -152.683 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1946.183487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.183487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.666119 (E_RNA) where: Base-Base interactions energy: -1327.298 where: short stacking energy: -589.763 Base-Backbone interact. energy: -3.358 local terms energy: -620.009723 where: bonds (distance) C4'-P energy: -122.179 bonds (distance) P-C4' energy: -134.035 flat angles C4'-P-C4' energy: -146.429 flat angles P-C4'-P energy: -85.389 tors. eta vs tors. theta energy: -131.978 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: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1880.320122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.320122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.866298 (E_RNA) where: Base-Base interactions energy: -1285.228 where: short stacking energy: -530.804 Base-Backbone interact. energy: 6.101 local terms energy: -607.739470 where: bonds (distance) C4'-P energy: -139.342 bonds (distance) P-C4' energy: -127.913 flat angles C4'-P-C4' energy: -134.249 flat angles P-C4'-P energy: -85.280 tors. eta vs tors. theta energy: -120.956 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2850.008680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.008680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.806317 (E_RNA) where: Base-Base interactions energy: -1976.635 where: short stacking energy: -845.788 Base-Backbone interact. energy: 0.904 local terms energy: -876.075372 where: bonds (distance) C4'-P energy: -157.955 bonds (distance) P-C4' energy: -148.115 flat angles C4'-P-C4' energy: -193.765 flat angles P-C4'-P energy: -127.475 tors. eta vs tors. theta energy: -248.765 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2726.408221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.408221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.085186 (E_RNA) where: Base-Base interactions energy: -1880.143 where: short stacking energy: -789.819 Base-Backbone interact. energy: -1.281 local terms energy: -848.661906 where: bonds (distance) C4'-P energy: -157.735 bonds (distance) P-C4' energy: -158.079 flat angles C4'-P-C4' energy: -183.291 flat angles P-C4'-P energy: -122.699 tors. eta vs tors. theta energy: -226.858 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2528.253034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.253034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.820147 (E_RNA) where: Base-Base interactions energy: -1711.866 where: short stacking energy: -744.844 Base-Backbone interact. energy: 3.002 local terms energy: -821.955759 where: bonds (distance) C4'-P energy: -151.342 bonds (distance) P-C4' energy: -148.533 flat angles C4'-P-C4' energy: -188.047 flat angles P-C4'-P energy: -116.414 tors. eta vs tors. theta energy: -217.619 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: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -2536.438027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.438027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.896093 (E_RNA) where: Base-Base interactions energy: -1759.277 where: short stacking energy: -765.800 Base-Backbone interact. energy: 0.776 local terms energy: -780.394864 where: bonds (distance) C4'-P energy: -135.678 bonds (distance) P-C4' energy: -127.849 flat angles C4'-P-C4' energy: -169.472 flat angles P-C4'-P energy: -110.098 tors. eta vs tors. theta energy: -237.298 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: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2333.689516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.689516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.124219 (E_RNA) where: Base-Base interactions energy: -1590.584 where: short stacking energy: -668.013 Base-Backbone interact. energy: -0.857 local terms energy: -746.682761 where: bonds (distance) C4'-P energy: -131.246 bonds (distance) P-C4' energy: -142.994 flat angles C4'-P-C4' energy: -174.593 flat angles P-C4'-P energy: -111.154 tors. eta vs tors. theta energy: -186.696 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2185.123665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.123665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.430882 (E_RNA) where: Base-Base interactions energy: -1465.206 where: short stacking energy: -622.146 Base-Backbone interact. energy: -2.713 local terms energy: -724.511583 where: bonds (distance) C4'-P energy: -124.230 bonds (distance) P-C4' energy: -131.839 flat angles C4'-P-C4' energy: -156.655 flat angles P-C4'-P energy: -124.606 tors. eta vs tors. theta energy: -187.181 Dist. restrs. and SS energy: 7.307 (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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -2103.992562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.992562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.561285 (E_RNA) where: Base-Base interactions energy: -1393.306 where: short stacking energy: -616.630 Base-Backbone interact. energy: -2.530 local terms energy: -711.725042 where: bonds (distance) C4'-P energy: -138.559 bonds (distance) P-C4' energy: -141.097 flat angles C4'-P-C4' energy: -150.987 flat angles P-C4'-P energy: -113.244 tors. eta vs tors. theta energy: -167.839 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1970.730119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.730119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.703539 (E_RNA) where: Base-Base interactions energy: -1323.875 where: short stacking energy: -559.515 Base-Backbone interact. energy: -2.512 local terms energy: -647.316375 where: bonds (distance) C4'-P energy: -133.433 bonds (distance) P-C4' energy: -126.408 flat angles C4'-P-C4' energy: -146.591 flat angles P-C4'-P energy: -99.535 tors. eta vs tors. theta energy: -141.349 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: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1867.282853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.282853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.293837 (E_RNA) where: Base-Base interactions energy: -1274.446 where: short stacking energy: -514.416 Base-Backbone interact. energy: -1.375 local terms energy: -597.472498 where: bonds (distance) C4'-P energy: -125.164 bonds (distance) P-C4' energy: -123.770 flat angles C4'-P-C4' energy: -127.390 flat angles P-C4'-P energy: -94.546 tors. eta vs tors. theta energy: -126.603 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: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1845.674460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.674460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.724659 (E_RNA) where: Base-Base interactions energy: -1252.734 where: short stacking energy: -518.866 Base-Backbone interact. energy: 5.317 local terms energy: -600.308196 where: bonds (distance) C4'-P energy: -138.986 bonds (distance) P-C4' energy: -120.220 flat angles C4'-P-C4' energy: -137.323 flat angles P-C4'-P energy: -69.941 tors. eta vs tors. theta energy: -133.838 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2901.897337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.897337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.978345 (E_RNA) where: Base-Base interactions energy: -1996.244 where: short stacking energy: -857.701 Base-Backbone interact. energy: -4.024 local terms energy: -903.710274 where: bonds (distance) C4'-P energy: -166.974 bonds (distance) P-C4' energy: -168.658 flat angles C4'-P-C4' energy: -193.823 flat angles P-C4'-P energy: -123.918 tors. eta vs tors. theta energy: -250.337 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: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2715.721390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.721390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.339287 (E_RNA) where: Base-Base interactions energy: -1845.439 where: short stacking energy: -814.232 Base-Backbone interact. energy: -3.588 local terms energy: -869.312070 where: bonds (distance) C4'-P energy: -153.673 bonds (distance) P-C4' energy: -167.666 flat angles C4'-P-C4' energy: -176.632 flat angles P-C4'-P energy: -136.766 tors. eta vs tors. theta energy: -234.575 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: 66 Temperature: 1.000000 Total energy: -2582.745232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.745232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.052730 (E_RNA) where: Base-Base interactions energy: -1766.783 where: short stacking energy: -758.279 Base-Backbone interact. energy: -3.960 local terms energy: -814.309845 where: bonds (distance) C4'-P energy: -140.337 bonds (distance) P-C4' energy: -153.236 flat angles C4'-P-C4' energy: -171.988 flat angles P-C4'-P energy: -127.403 tors. eta vs tors. theta energy: -221.347 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: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2483.164818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.164818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.297235 (E_RNA) where: Base-Base interactions energy: -1700.451 where: short stacking energy: -739.954 Base-Backbone interact. energy: -1.431 local terms energy: -783.415175 where: bonds (distance) C4'-P energy: -141.177 bonds (distance) P-C4' energy: -159.214 flat angles C4'-P-C4' energy: -156.460 flat angles P-C4'-P energy: -116.242 tors. eta vs tors. theta energy: -210.323 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2332.412998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.412998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.786173 (E_RNA) where: Base-Base interactions energy: -1581.840 where: short stacking energy: -683.841 Base-Backbone interact. energy: -2.221 local terms energy: -754.724967 where: bonds (distance) C4'-P energy: -143.505 bonds (distance) P-C4' energy: -141.887 flat angles C4'-P-C4' energy: -166.265 flat angles P-C4'-P energy: -109.229 tors. eta vs tors. theta energy: -193.838 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -2208.757300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.757300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.751511 (E_RNA) where: Base-Base interactions energy: -1493.093 where: short stacking energy: -628.630 Base-Backbone interact. energy: 3.652 local terms energy: -721.310526 where: bonds (distance) C4'-P energy: -132.494 bonds (distance) P-C4' energy: -145.548 flat angles C4'-P-C4' energy: -165.102 flat angles P-C4'-P energy: -105.487 tors. eta vs tors. theta energy: -172.680 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -2124.867384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.867384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.211694 (E_RNA) where: Base-Base interactions energy: -1422.284 where: short stacking energy: -630.938 Base-Backbone interact. energy: -3.263 local terms energy: -701.665158 where: bonds (distance) C4'-P energy: -160.952 bonds (distance) P-C4' energy: -122.307 flat angles C4'-P-C4' energy: -166.372 flat angles P-C4'-P energy: -96.961 tors. eta vs tors. theta energy: -155.073 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -2007.436627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.436627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.937080 (E_RNA) where: Base-Base interactions energy: -1387.515 where: short stacking energy: -583.463 Base-Backbone interact. energy: -1.054 local terms energy: -622.367704 where: bonds (distance) C4'-P energy: -146.481 bonds (distance) P-C4' energy: -117.890 flat angles C4'-P-C4' energy: -125.245 flat angles P-C4'-P energy: -87.422 tors. eta vs tors. theta energy: -145.329 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1950.505963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.505963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.951421 (E_RNA) where: Base-Base interactions energy: -1350.569 where: short stacking energy: -546.798 Base-Backbone interact. energy: 4.800 local terms energy: -607.182703 where: bonds (distance) C4'-P energy: -130.672 bonds (distance) P-C4' energy: -130.185 flat angles C4'-P-C4' energy: -142.115 flat angles P-C4'-P energy: -70.497 tors. eta vs tors. theta energy: -133.714 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1847.405200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.405200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.588244 (E_RNA) where: Base-Base interactions energy: -1209.826 where: short stacking energy: -519.101 Base-Backbone interact. energy: 4.966 local terms energy: -646.728165 where: bonds (distance) C4'-P energy: -135.017 bonds (distance) P-C4' energy: -141.711 flat angles C4'-P-C4' energy: -147.779 flat angles P-C4'-P energy: -99.063 tors. eta vs tors. theta energy: -123.159 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: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2869.667420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.667420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.591641 (E_RNA) where: Base-Base interactions energy: -1987.903 where: short stacking energy: -847.052 Base-Backbone interact. energy: 2.539 local terms energy: -885.227768 where: bonds (distance) C4'-P energy: -161.649 bonds (distance) P-C4' energy: -155.891 flat angles C4'-P-C4' energy: -188.747 flat angles P-C4'-P energy: -130.762 tors. eta vs tors. theta energy: -248.179 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2715.272933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.272933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.719333 (E_RNA) where: Base-Base interactions energy: -1877.703 where: short stacking energy: -785.365 Base-Backbone interact. energy: -2.453 local terms energy: -837.564096 where: bonds (distance) C4'-P energy: -151.028 bonds (distance) P-C4' energy: -157.619 flat angles C4'-P-C4' energy: -172.157 flat angles P-C4'-P energy: -126.068 tors. eta vs tors. theta energy: -230.692 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: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2613.817716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.817716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.511137 (E_RNA) where: Base-Base interactions energy: -1805.334 where: short stacking energy: -795.344 Base-Backbone interact. energy: -3.072 local terms energy: -808.104351 where: bonds (distance) C4'-P energy: -149.112 bonds (distance) P-C4' energy: -138.226 flat angles C4'-P-C4' energy: -169.241 flat angles P-C4'-P energy: -120.593 tors. eta vs tors. theta energy: -230.933 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2376.779686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.779686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.969860 (E_RNA) where: Base-Base interactions energy: -1625.796 where: short stacking energy: -705.280 Base-Backbone interact. energy: -1.606 local terms energy: -755.567674 where: bonds (distance) C4'-P energy: -149.925 bonds (distance) P-C4' energy: -149.454 flat angles C4'-P-C4' energy: -156.673 flat angles P-C4'-P energy: -106.486 tors. eta vs tors. theta energy: -193.030 Dist. restrs. and SS energy: 6.190 (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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -2343.953808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.953808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.879575 (E_RNA) where: Base-Base interactions energy: -1558.466 where: short stacking energy: -658.601 Base-Backbone interact. energy: 1.392 local terms energy: -788.806259 where: bonds (distance) C4'-P energy: -155.850 bonds (distance) P-C4' energy: -139.739 flat angles C4'-P-C4' energy: -178.667 flat angles P-C4'-P energy: -118.827 tors. eta vs tors. theta energy: -195.723 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2219.313645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.313645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.121887 (E_RNA) where: Base-Base interactions energy: -1504.917 where: short stacking energy: -641.965 Base-Backbone interact. energy: -0.316 local terms energy: -715.888996 where: bonds (distance) C4'-P energy: -131.561 bonds (distance) P-C4' energy: -151.436 flat angles C4'-P-C4' energy: -160.245 flat angles P-C4'-P energy: -93.354 tors. eta vs tors. theta energy: -179.293 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -2091.156384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.156384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.384782 (E_RNA) where: Base-Base interactions energy: -1416.013 where: short stacking energy: -619.635 Base-Backbone interact. energy: 3.128 local terms energy: -680.499836 where: bonds (distance) C4'-P energy: -117.850 bonds (distance) P-C4' energy: -144.675 flat angles C4'-P-C4' energy: -154.323 flat angles P-C4'-P energy: -92.486 tors. eta vs tors. theta energy: -171.166 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -2014.711220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.711220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.917420 (E_RNA) where: Base-Base interactions energy: -1358.761 where: short stacking energy: -584.812 Base-Backbone interact. energy: 0.389 local terms energy: -658.545245 where: bonds (distance) C4'-P energy: -119.885 bonds (distance) P-C4' energy: -133.897 flat angles C4'-P-C4' energy: -149.204 flat angles P-C4'-P energy: -113.578 tors. eta vs tors. theta energy: -141.982 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1977.699211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.699211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.831458 (E_RNA) where: Base-Base interactions energy: -1350.937 where: short stacking energy: -579.156 Base-Backbone interact. energy: 5.894 local terms energy: -634.788587 where: bonds (distance) C4'-P energy: -130.352 bonds (distance) P-C4' energy: -118.164 flat angles C4'-P-C4' energy: -140.752 flat angles P-C4'-P energy: -88.140 tors. eta vs tors. theta energy: -157.382 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1792.549649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.549649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.567726 (E_RNA) where: Base-Base interactions energy: -1244.137 where: short stacking energy: -486.496 Base-Backbone interact. energy: 6.148 local terms energy: -558.578351 where: bonds (distance) C4'-P energy: -124.496 bonds (distance) P-C4' energy: -128.525 flat angles C4'-P-C4' energy: -121.715 flat angles P-C4'-P energy: -84.413 tors. eta vs tors. theta energy: -99.430 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2867.177372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.177372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.777507 (E_RNA) where: Base-Base interactions energy: -1990.832 where: short stacking energy: -838.026 Base-Backbone interact. energy: -1.264 local terms energy: -876.682053 where: bonds (distance) C4'-P energy: -159.154 bonds (distance) P-C4' energy: -162.583 flat angles C4'-P-C4' energy: -176.391 flat angles P-C4'-P energy: -132.195 tors. eta vs tors. theta energy: -246.359 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2705.838493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.838493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.158230 (E_RNA) where: Base-Base interactions energy: -1866.370 where: short stacking energy: -793.499 Base-Backbone interact. energy: -3.720 local terms energy: -838.068040 where: bonds (distance) C4'-P energy: -155.904 bonds (distance) P-C4' energy: -143.804 flat angles C4'-P-C4' energy: -181.873 flat angles P-C4'-P energy: -122.412 tors. eta vs tors. theta energy: -234.075 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2582.686865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.686865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.164570 (E_RNA) where: Base-Base interactions energy: -1750.710 where: short stacking energy: -742.499 Base-Backbone interact. energy: -5.430 local terms energy: -829.024217 where: bonds (distance) C4'-P energy: -148.436 bonds (distance) P-C4' energy: -151.812 flat angles C4'-P-C4' energy: -183.207 flat angles P-C4'-P energy: -125.897 tors. eta vs tors. theta energy: -219.672 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2366.202145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.202145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.253820 (E_RNA) where: Base-Base interactions energy: -1609.747 where: short stacking energy: -679.470 Base-Backbone interact. energy: -4.451 local terms energy: -758.055410 where: bonds (distance) C4'-P energy: -130.097 bonds (distance) P-C4' energy: -152.655 flat angles C4'-P-C4' energy: -172.002 flat angles P-C4'-P energy: -112.851 tors. eta vs tors. theta energy: -190.451 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: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -2385.165132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.165132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.094317 (E_RNA) where: Base-Base interactions energy: -1644.191 where: short stacking energy: -683.322 Base-Backbone interact. energy: -0.136 local terms energy: -743.767250 where: bonds (distance) C4'-P energy: -140.101 bonds (distance) P-C4' energy: -151.318 flat angles C4'-P-C4' energy: -161.862 flat angles P-C4'-P energy: -99.949 tors. eta vs tors. theta energy: -190.537 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -2223.411796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.411796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.041584 (E_RNA) where: Base-Base interactions energy: -1504.430 where: short stacking energy: -640.366 Base-Backbone interact. energy: 1.487 local terms energy: -722.098563 where: bonds (distance) C4'-P energy: -140.770 bonds (distance) P-C4' energy: -133.932 flat angles C4'-P-C4' energy: -175.018 flat angles P-C4'-P energy: -97.924 tors. eta vs tors. theta energy: -174.454 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -2107.412025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.412025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.516640 (E_RNA) where: Base-Base interactions energy: -1387.698 where: short stacking energy: -629.911 Base-Backbone interact. energy: -2.358 local terms energy: -722.460557 where: bonds (distance) C4'-P energy: -140.498 bonds (distance) P-C4' energy: -149.916 flat angles C4'-P-C4' energy: -166.281 flat angles P-C4'-P energy: -92.401 tors. eta vs tors. theta energy: -173.363 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -2026.224289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.224289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.111885 (E_RNA) where: Base-Base interactions energy: -1386.740 where: short stacking energy: -596.160 Base-Backbone interact. energy: 9.707 local terms energy: -654.079150 where: bonds (distance) C4'-P energy: -123.581 bonds (distance) P-C4' energy: -127.658 flat angles C4'-P-C4' energy: -144.070 flat angles P-C4'-P energy: -91.020 tors. eta vs tors. theta energy: -167.750 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1966.878824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.878824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.844609 (E_RNA) where: Base-Base interactions energy: -1322.075 where: short stacking energy: -553.891 Base-Backbone interact. energy: 7.180 local terms energy: -653.949651 where: bonds (distance) C4'-P energy: -151.986 bonds (distance) P-C4' energy: -123.463 flat angles C4'-P-C4' energy: -149.981 flat angles P-C4'-P energy: -93.532 tors. eta vs tors. theta energy: -134.987 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1822.575992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.575992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.233007 (E_RNA) where: Base-Base interactions energy: -1255.612 where: short stacking energy: -523.051 Base-Backbone interact. energy: 0.590 local terms energy: -570.211028 where: bonds (distance) C4'-P energy: -123.028 bonds (distance) P-C4' energy: -113.546 flat angles C4'-P-C4' energy: -127.592 flat angles P-C4'-P energy: -76.766 tors. eta vs tors. theta energy: -129.279 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: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2891.291986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.291986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.638860 (E_RNA) where: Base-Base interactions energy: -2002.585 where: short stacking energy: -854.560 Base-Backbone interact. energy: 3.600 local terms energy: -893.654521 where: bonds (distance) C4'-P energy: -164.013 bonds (distance) P-C4' energy: -170.550 flat angles C4'-P-C4' energy: -189.820 flat angles P-C4'-P energy: -125.429 tors. eta vs tors. theta energy: -243.842 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2692.715092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.715092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.762454 (E_RNA) where: Base-Base interactions energy: -1832.290 where: short stacking energy: -787.572 Base-Backbone interact. energy: -2.194 local terms energy: -860.277645 where: bonds (distance) C4'-P energy: -169.183 bonds (distance) P-C4' energy: -150.217 flat angles C4'-P-C4' energy: -178.179 flat angles P-C4'-P energy: -130.545 tors. eta vs tors. theta energy: -232.154 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2583.628214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.628214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.453728 (E_RNA) where: Base-Base interactions energy: -1780.822 where: short stacking energy: -743.117 Base-Backbone interact. energy: -3.826 local terms energy: -802.806459 where: bonds (distance) C4'-P energy: -143.044 bonds (distance) P-C4' energy: -156.582 flat angles C4'-P-C4' energy: -178.490 flat angles P-C4'-P energy: -109.892 tors. eta vs tors. theta energy: -214.798 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: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2436.863962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.863962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.031852 (E_RNA) where: Base-Base interactions energy: -1651.440 where: short stacking energy: -726.384 Base-Backbone interact. energy: -2.475 local terms energy: -786.116565 where: bonds (distance) C4'-P energy: -132.913 bonds (distance) P-C4' energy: -143.510 flat angles C4'-P-C4' energy: -175.511 flat angles P-C4'-P energy: -123.243 tors. eta vs tors. theta energy: -210.940 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -2327.525653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.525653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.448326 (E_RNA) where: Base-Base interactions energy: -1595.069 where: short stacking energy: -677.391 Base-Backbone interact. energy: 0.084 local terms energy: -741.463224 where: bonds (distance) C4'-P energy: -144.191 bonds (distance) P-C4' energy: -151.709 flat angles C4'-P-C4' energy: -167.267 flat angles P-C4'-P energy: -101.949 tors. eta vs tors. theta energy: -176.347 Dist. restrs. and SS energy: 8.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -2254.684329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.684329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.281320 (E_RNA) where: Base-Base interactions energy: -1531.720 where: short stacking energy: -662.952 Base-Backbone interact. energy: 1.619 local terms energy: -727.180636 where: bonds (distance) C4'-P energy: -141.118 bonds (distance) P-C4' energy: -150.241 flat angles C4'-P-C4' energy: -149.415 flat angles P-C4'-P energy: -93.020 tors. eta vs tors. theta energy: -193.386 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -2125.255035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.255035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.529497 (E_RNA) where: Base-Base interactions energy: -1440.046 where: short stacking energy: -605.450 Base-Backbone interact. energy: 3.598 local terms energy: -692.081357 where: bonds (distance) C4'-P energy: -130.769 bonds (distance) P-C4' energy: -147.143 flat angles C4'-P-C4' energy: -153.765 flat angles P-C4'-P energy: -90.253 tors. eta vs tors. theta energy: -170.153 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -2001.712205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.712205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.203745 (E_RNA) where: Base-Base interactions energy: -1345.844 where: short stacking energy: -566.574 Base-Backbone interact. energy: 0.777 local terms energy: -658.137333 where: bonds (distance) C4'-P energy: -117.152 bonds (distance) P-C4' energy: -143.323 flat angles C4'-P-C4' energy: -146.639 flat angles P-C4'-P energy: -102.059 tors. eta vs tors. theta energy: -148.964 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1926.011205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.011205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.287933 (E_RNA) where: Base-Base interactions energy: -1295.381 where: short stacking energy: -558.317 Base-Backbone interact. energy: -2.085 local terms energy: -634.821635 where: bonds (distance) C4'-P energy: -124.181 bonds (distance) P-C4' energy: -139.356 flat angles C4'-P-C4' energy: -139.648 flat angles P-C4'-P energy: -94.068 tors. eta vs tors. theta energy: -137.568 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: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1854.034673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.034673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.396291 (E_RNA) where: Base-Base interactions energy: -1289.794 where: short stacking energy: -532.171 Base-Backbone interact. energy: -0.628 local terms energy: -568.974255 where: bonds (distance) C4'-P energy: -142.269 bonds (distance) P-C4' energy: -114.799 flat angles C4'-P-C4' energy: -113.700 flat angles P-C4'-P energy: -83.172 tors. eta vs tors. theta energy: -115.033 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: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2877.474894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.474894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.966716 (E_RNA) where: Base-Base interactions energy: -1988.179 where: short stacking energy: -837.867 Base-Backbone interact. energy: 1.463 local terms energy: -892.251372 where: bonds (distance) C4'-P energy: -163.382 bonds (distance) P-C4' energy: -182.428 flat angles C4'-P-C4' energy: -181.614 flat angles P-C4'-P energy: -126.907 tors. eta vs tors. theta energy: -237.921 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2685.798687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.798687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.038977 (E_RNA) where: Base-Base interactions energy: -1841.825 where: short stacking energy: -782.965 Base-Backbone interact. energy: 0.088 local terms energy: -848.301528 where: bonds (distance) C4'-P energy: -147.656 bonds (distance) P-C4' energy: -162.782 flat angles C4'-P-C4' energy: -180.565 flat angles P-C4'-P energy: -120.873 tors. eta vs tors. theta energy: -236.426 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2596.107798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.107798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.550442 (E_RNA) where: Base-Base interactions energy: -1778.340 where: short stacking energy: -747.140 Base-Backbone interact. energy: -1.394 local terms energy: -818.815953 where: bonds (distance) C4'-P energy: -136.697 bonds (distance) P-C4' energy: -150.048 flat angles C4'-P-C4' energy: -174.280 flat angles P-C4'-P energy: -130.108 tors. eta vs tors. theta energy: -227.683 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2425.311564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.311564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.755602 (E_RNA) where: Base-Base interactions energy: -1636.701 where: short stacking energy: -720.728 Base-Backbone interact. energy: -0.876 local terms energy: -790.178436 where: bonds (distance) C4'-P energy: -145.319 bonds (distance) P-C4' energy: -150.708 flat angles C4'-P-C4' energy: -179.949 flat angles P-C4'-P energy: -101.614 tors. eta vs tors. theta energy: -212.587 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2310.010751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.010751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.419342 (E_RNA) where: Base-Base interactions energy: -1573.764 where: short stacking energy: -701.175 Base-Backbone interact. energy: -1.111 local terms energy: -742.544287 where: bonds (distance) C4'-P energy: -134.853 bonds (distance) P-C4' energy: -126.778 flat angles C4'-P-C4' energy: -171.630 flat angles P-C4'-P energy: -116.286 tors. eta vs tors. theta energy: -192.997 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: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -2244.050633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.050633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.000890 (E_RNA) where: Base-Base interactions energy: -1500.735 where: short stacking energy: -648.535 Base-Backbone interact. energy: 3.813 local terms energy: -748.078950 where: bonds (distance) C4'-P energy: -140.471 bonds (distance) P-C4' energy: -145.921 flat angles C4'-P-C4' energy: -159.123 flat angles P-C4'-P energy: -105.809 tors. eta vs tors. theta energy: -196.755 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -2123.656674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.656674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.076531 (E_RNA) where: Base-Base interactions energy: -1423.275 where: short stacking energy: -611.157 Base-Backbone interact. energy: 6.761 local terms energy: -708.562355 where: bonds (distance) C4'-P energy: -137.221 bonds (distance) P-C4' energy: -158.641 flat angles C4'-P-C4' energy: -135.809 flat angles P-C4'-P energy: -105.035 tors. eta vs tors. theta energy: -171.856 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -2017.229581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.229581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.121151 (E_RNA) where: Base-Base interactions energy: -1405.638 where: short stacking energy: -585.373 Base-Backbone interact. energy: 3.456 local terms energy: -617.939051 where: bonds (distance) C4'-P energy: -123.922 bonds (distance) P-C4' energy: -127.685 flat angles C4'-P-C4' energy: -137.556 flat angles P-C4'-P energy: -79.610 tors. eta vs tors. theta energy: -149.165 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: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1922.904321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.904321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.837055 (E_RNA) where: Base-Base interactions energy: -1275.308 where: short stacking energy: -537.083 Base-Backbone interact. energy: -0.680 local terms energy: -649.849564 where: bonds (distance) C4'-P energy: -131.466 bonds (distance) P-C4' energy: -140.259 flat angles C4'-P-C4' energy: -152.474 flat angles P-C4'-P energy: -83.020 tors. eta vs tors. theta energy: -142.631 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1830.658741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.658741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.670734 (E_RNA) where: Base-Base interactions energy: -1239.750 where: short stacking energy: -481.839 Base-Backbone interact. energy: 3.340 local terms energy: -599.261138 where: bonds (distance) C4'-P energy: -132.698 bonds (distance) P-C4' energy: -122.710 flat angles C4'-P-C4' energy: -133.770 flat angles P-C4'-P energy: -80.485 tors. eta vs tors. theta energy: -129.599 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2864.032639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.032639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.122720 (E_RNA) where: Base-Base interactions energy: -2006.497 where: short stacking energy: -853.033 Base-Backbone interact. energy: 2.560 local terms energy: -861.185677 where: bonds (distance) C4'-P energy: -151.251 bonds (distance) P-C4' energy: -170.366 flat angles C4'-P-C4' energy: -187.669 flat angles P-C4'-P energy: -112.785 tors. eta vs tors. theta energy: -239.116 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2681.566015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.566015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.349367 (E_RNA) where: Base-Base interactions energy: -1857.610 where: short stacking energy: -773.449 Base-Backbone interact. energy: 3.506 local terms energy: -830.245399 where: bonds (distance) C4'-P energy: -166.680 bonds (distance) P-C4' energy: -142.971 flat angles C4'-P-C4' energy: -174.960 flat angles P-C4'-P energy: -128.423 tors. eta vs tors. theta energy: -217.212 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2594.715746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.715746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.133096 (E_RNA) where: Base-Base interactions energy: -1776.094 where: short stacking energy: -765.350 Base-Backbone interact. energy: 2.110 local terms energy: -822.148853 where: bonds (distance) C4'-P energy: -146.495 bonds (distance) P-C4' energy: -158.708 flat angles C4'-P-C4' energy: -189.242 flat angles P-C4'-P energy: -102.864 tors. eta vs tors. theta energy: -224.840 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2451.983502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.983502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.636409 (E_RNA) where: Base-Base interactions energy: -1624.995 where: short stacking energy: -708.243 Base-Backbone interact. energy: -2.917 local terms energy: -825.724658 where: bonds (distance) C4'-P energy: -151.091 bonds (distance) P-C4' energy: -163.231 flat angles C4'-P-C4' energy: -173.256 flat angles P-C4'-P energy: -111.558 tors. eta vs tors. theta energy: -226.590 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2296.342800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.342800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.963532 (E_RNA) where: Base-Base interactions energy: -1567.518 where: short stacking energy: -657.502 Base-Backbone interact. energy: -1.778 local terms energy: -731.668072 where: bonds (distance) C4'-P energy: -129.059 bonds (distance) P-C4' energy: -156.710 flat angles C4'-P-C4' energy: -155.620 flat angles P-C4'-P energy: -111.556 tors. eta vs tors. theta energy: -178.724 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -2215.823455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.823455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.258482 (E_RNA) where: Base-Base interactions energy: -1486.520 where: short stacking energy: -618.587 Base-Backbone interact. energy: -4.035 local terms energy: -726.702962 where: bonds (distance) C4'-P energy: -159.345 bonds (distance) P-C4' energy: -141.592 flat angles C4'-P-C4' energy: -158.663 flat angles P-C4'-P energy: -104.424 tors. eta vs tors. theta energy: -162.679 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -2045.040041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.040041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.700959 (E_RNA) where: Base-Base interactions energy: -1383.757 where: short stacking energy: -561.081 Base-Backbone interact. energy: 3.743 local terms energy: -667.687455 where: bonds (distance) C4'-P energy: -146.807 bonds (distance) P-C4' energy: -143.110 flat angles C4'-P-C4' energy: -152.791 flat angles P-C4'-P energy: -75.371 tors. eta vs tors. theta energy: -149.608 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: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -2003.493240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.493240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.390793 (E_RNA) where: Base-Base interactions energy: -1323.310 where: short stacking energy: -564.357 Base-Backbone interact. energy: 1.093 local terms energy: -684.173596 where: bonds (distance) C4'-P energy: -148.696 bonds (distance) P-C4' energy: -149.041 flat angles C4'-P-C4' energy: -150.741 flat angles P-C4'-P energy: -76.774 tors. eta vs tors. theta energy: -158.922 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1849.962906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.962906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.871607 (E_RNA) where: Base-Base interactions energy: -1286.863 where: short stacking energy: -547.197 Base-Backbone interact. energy: -0.388 local terms energy: -566.620353 where: bonds (distance) C4'-P energy: -129.281 bonds (distance) P-C4' energy: -91.961 flat angles C4'-P-C4' energy: -126.870 flat angles P-C4'-P energy: -86.405 tors. eta vs tors. theta energy: -132.103 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1878.521911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.521911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.568476 (E_RNA) where: Base-Base interactions energy: -1281.766 where: short stacking energy: -530.512 Base-Backbone interact. energy: -1.443 local terms energy: -599.359394 where: bonds (distance) C4'-P energy: -112.674 bonds (distance) P-C4' energy: -128.426 flat angles C4'-P-C4' energy: -133.439 flat angles P-C4'-P energy: -92.661 tors. eta vs tors. theta energy: -132.161 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: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2860.791682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.791682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.358597 (E_RNA) where: Base-Base interactions energy: -1957.397 where: short stacking energy: -817.193 Base-Backbone interact. energy: -1.531 local terms energy: -903.431188 where: bonds (distance) C4'-P energy: -170.340 bonds (distance) P-C4' energy: -169.927 flat angles C4'-P-C4' energy: -188.418 flat angles P-C4'-P energy: -129.749 tors. eta vs tors. theta energy: -244.996 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2723.965853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.965853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.560409 (E_RNA) where: Base-Base interactions energy: -1859.076 where: short stacking energy: -791.428 Base-Backbone interact. energy: -4.404 local terms energy: -862.080439 where: bonds (distance) C4'-P energy: -161.105 bonds (distance) P-C4' energy: -158.287 flat angles C4'-P-C4' energy: -180.352 flat angles P-C4'-P energy: -120.721 tors. eta vs tors. theta energy: -241.615 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2598.122888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.122888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.263081 (E_RNA) where: Base-Base interactions energy: -1788.456 where: short stacking energy: -741.944 Base-Backbone interact. energy: -3.156 local terms energy: -808.650888 where: bonds (distance) C4'-P energy: -158.829 bonds (distance) P-C4' energy: -149.719 flat angles C4'-P-C4' energy: -168.896 flat angles P-C4'-P energy: -115.081 tors. eta vs tors. theta energy: -216.126 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2433.767365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.767365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.868075 (E_RNA) where: Base-Base interactions energy: -1654.141 where: short stacking energy: -701.421 Base-Backbone interact. energy: 1.996 local terms energy: -782.723058 where: bonds (distance) C4'-P energy: -132.377 bonds (distance) P-C4' energy: -153.143 flat angles C4'-P-C4' energy: -161.591 flat angles P-C4'-P energy: -115.965 tors. eta vs tors. theta energy: -219.647 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2261.955843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.955843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.588827 (E_RNA) where: Base-Base interactions energy: -1532.950 where: short stacking energy: -670.081 Base-Backbone interact. energy: 2.388 local terms energy: -734.026820 where: bonds (distance) C4'-P energy: -138.288 bonds (distance) P-C4' energy: -148.958 flat angles C4'-P-C4' energy: -161.640 flat angles P-C4'-P energy: -90.796 tors. eta vs tors. theta energy: -194.345 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2181.542443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.542443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.361158 (E_RNA) where: Base-Base interactions energy: -1473.504 where: short stacking energy: -646.626 Base-Backbone interact. energy: -3.794 local terms energy: -707.063066 where: bonds (distance) C4'-P energy: -135.239 bonds (distance) P-C4' energy: -144.634 flat angles C4'-P-C4' energy: -152.457 flat angles P-C4'-P energy: -89.074 tors. eta vs tors. theta energy: -185.659 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -2100.689876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.689876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.487944 (E_RNA) where: Base-Base interactions energy: -1417.429 where: short stacking energy: -608.641 Base-Backbone interact. energy: -3.713 local terms energy: -681.345921 where: bonds (distance) C4'-P energy: -151.784 bonds (distance) P-C4' energy: -129.364 flat angles C4'-P-C4' energy: -147.241 flat angles P-C4'-P energy: -99.704 tors. eta vs tors. theta energy: -153.253 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -2006.816930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.816930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.267174 (E_RNA) where: Base-Base interactions energy: -1348.913 where: short stacking energy: -592.062 Base-Backbone interact. energy: 2.218 local terms energy: -663.573049 where: bonds (distance) C4'-P energy: -135.604 bonds (distance) P-C4' energy: -131.919 flat angles C4'-P-C4' energy: -157.996 flat angles P-C4'-P energy: -100.196 tors. eta vs tors. theta energy: -137.857 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1836.850736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.850736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.498549 (E_RNA) where: Base-Base interactions energy: -1250.438 where: short stacking energy: -521.968 Base-Backbone interact. energy: -1.690 local terms energy: -589.370428 where: bonds (distance) C4'-P energy: -125.712 bonds (distance) P-C4' energy: -128.614 flat angles C4'-P-C4' energy: -134.197 flat angles P-C4'-P energy: -90.839 tors. eta vs tors. theta energy: -110.009 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1865.509961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.509961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.709784 (E_RNA) where: Base-Base interactions energy: -1276.773 where: short stacking energy: -545.263 Base-Backbone interact. energy: 3.280 local terms energy: -595.216913 where: bonds (distance) C4'-P energy: -125.171 bonds (distance) P-C4' energy: -128.761 flat angles C4'-P-C4' energy: -135.682 flat angles P-C4'-P energy: -71.927 tors. eta vs tors. theta energy: -133.676 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: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2844.666508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.666508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.772831 (E_RNA) where: Base-Base interactions energy: -1962.365 where: short stacking energy: -839.769 Base-Backbone interact. energy: -1.929 local terms energy: -881.479119 where: bonds (distance) C4'-P energy: -154.997 bonds (distance) P-C4' energy: -170.847 flat angles C4'-P-C4' energy: -188.507 flat angles P-C4'-P energy: -122.087 tors. eta vs tors. theta energy: -245.042 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2657.401848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.401848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.456013 (E_RNA) where: Base-Base interactions energy: -1809.989 where: short stacking energy: -771.430 Base-Backbone interact. energy: 0.394 local terms energy: -849.861203 where: bonds (distance) C4'-P energy: -150.942 bonds (distance) P-C4' energy: -168.499 flat angles C4'-P-C4' energy: -180.495 flat angles P-C4'-P energy: -130.100 tors. eta vs tors. theta energy: -219.825 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2542.393495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.393495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.405398 (E_RNA) where: Base-Base interactions energy: -1737.816 where: short stacking energy: -749.730 Base-Backbone interact. energy: -3.615 local terms energy: -802.975028 where: bonds (distance) C4'-P energy: -150.762 bonds (distance) P-C4' energy: -132.211 flat angles C4'-P-C4' energy: -182.940 flat angles P-C4'-P energy: -121.133 tors. eta vs tors. theta energy: -215.929 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2436.115063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.115063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.502840 (E_RNA) where: Base-Base interactions energy: -1627.961 where: short stacking energy: -716.382 Base-Backbone interact. energy: -2.400 local terms energy: -808.141236 where: bonds (distance) C4'-P energy: -147.192 bonds (distance) P-C4' energy: -156.887 flat angles C4'-P-C4' energy: -174.835 flat angles P-C4'-P energy: -127.720 tors. eta vs tors. theta energy: -201.507 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2324.789292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.789292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.966421 (E_RNA) where: Base-Base interactions energy: -1592.875 where: short stacking energy: -686.667 Base-Backbone interact. energy: -2.171 local terms energy: -732.920157 where: bonds (distance) C4'-P energy: -136.186 bonds (distance) P-C4' energy: -139.619 flat angles C4'-P-C4' energy: -158.421 flat angles P-C4'-P energy: -102.611 tors. eta vs tors. theta energy: -196.083 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2180.109371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.109371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.192448 (E_RNA) where: Base-Base interactions energy: -1456.901 where: short stacking energy: -610.119 Base-Backbone interact. energy: -2.910 local terms energy: -722.381986 where: bonds (distance) C4'-P energy: -142.367 bonds (distance) P-C4' energy: -146.255 flat angles C4'-P-C4' energy: -166.416 flat angles P-C4'-P energy: -97.980 tors. eta vs tors. theta energy: -169.363 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -2134.881481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.881481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.090549 (E_RNA) where: Base-Base interactions energy: -1421.911 where: short stacking energy: -632.037 Base-Backbone interact. energy: -3.249 local terms energy: -711.930095 where: bonds (distance) C4'-P energy: -133.908 bonds (distance) P-C4' energy: -136.356 flat angles C4'-P-C4' energy: -163.931 flat angles P-C4'-P energy: -100.377 tors. eta vs tors. theta energy: -177.358 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -2021.039110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.039110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.478055 (E_RNA) where: Base-Base interactions energy: -1339.030 where: short stacking energy: -580.307 Base-Backbone interact. energy: 5.312 local terms energy: -690.759260 where: bonds (distance) C4'-P energy: -122.467 bonds (distance) P-C4' energy: -146.582 flat angles C4'-P-C4' energy: -157.612 flat angles P-C4'-P energy: -106.980 tors. eta vs tors. theta energy: -157.119 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: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1879.621661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.621661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.315085 (E_RNA) where: Base-Base interactions energy: -1267.110 where: short stacking energy: -548.525 Base-Backbone interact. energy: -1.904 local terms energy: -618.300849 where: bonds (distance) C4'-P energy: -120.524 bonds (distance) P-C4' energy: -150.787 flat angles C4'-P-C4' energy: -123.601 flat angles P-C4'-P energy: -88.041 tors. eta vs tors. theta energy: -135.348 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1852.162839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.162839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.165234 (E_RNA) where: Base-Base interactions energy: -1285.666 where: short stacking energy: -523.724 Base-Backbone interact. energy: 2.632 local terms energy: -571.130519 where: bonds (distance) C4'-P energy: -106.316 bonds (distance) P-C4' energy: -129.629 flat angles C4'-P-C4' energy: -120.095 flat angles P-C4'-P energy: -81.739 tors. eta vs tors. theta energy: -133.351 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2890.412754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.412754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.580526 (E_RNA) where: Base-Base interactions energy: -2002.056 where: short stacking energy: -843.768 Base-Backbone interact. energy: 1.451 local terms energy: -891.975695 where: bonds (distance) C4'-P energy: -160.253 bonds (distance) P-C4' energy: -175.129 flat angles C4'-P-C4' energy: -181.761 flat angles P-C4'-P energy: -122.767 tors. eta vs tors. theta energy: -252.066 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2680.344936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.344936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.753515 (E_RNA) where: Base-Base interactions energy: -1871.401 where: short stacking energy: -811.486 Base-Backbone interact. energy: 2.862 local terms energy: -813.213777 where: bonds (distance) C4'-P energy: -133.490 bonds (distance) P-C4' energy: -154.632 flat angles C4'-P-C4' energy: -168.483 flat angles P-C4'-P energy: -125.781 tors. eta vs tors. theta energy: -230.827 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2573.977884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.977884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.248316 (E_RNA) where: Base-Base interactions energy: -1736.613 where: short stacking energy: -748.959 Base-Backbone interact. energy: -3.421 local terms energy: -836.214354 where: bonds (distance) C4'-P energy: -152.379 bonds (distance) P-C4' energy: -157.584 flat angles C4'-P-C4' energy: -170.003 flat angles P-C4'-P energy: -131.098 tors. eta vs tors. theta energy: -225.151 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2422.283557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.283557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.669494 (E_RNA) where: Base-Base interactions energy: -1664.193 where: short stacking energy: -711.940 Base-Backbone interact. energy: -0.999 local terms energy: -759.476947 where: bonds (distance) C4'-P energy: -139.203 bonds (distance) P-C4' energy: -146.214 flat angles C4'-P-C4' energy: -162.033 flat angles P-C4'-P energy: -116.573 tors. eta vs tors. theta energy: -195.454 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2307.052385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.052385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.497372 (E_RNA) where: Base-Base interactions energy: -1548.863 where: short stacking energy: -681.292 Base-Backbone interact. energy: 5.708 local terms energy: -769.342377 where: bonds (distance) C4'-P energy: -152.538 bonds (distance) P-C4' energy: -157.519 flat angles C4'-P-C4' energy: -159.908 flat angles P-C4'-P energy: -107.444 tors. eta vs tors. theta energy: -191.934 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -2219.668292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.668292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.452788 (E_RNA) where: Base-Base interactions energy: -1497.680 where: short stacking energy: -640.918 Base-Backbone interact. energy: 3.359 local terms energy: -727.131790 where: bonds (distance) C4'-P energy: -143.118 bonds (distance) P-C4' energy: -148.362 flat angles C4'-P-C4' energy: -158.796 flat angles P-C4'-P energy: -102.624 tors. eta vs tors. theta energy: -174.232 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -2054.137130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.137130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.362008 (E_RNA) where: Base-Base interactions energy: -1372.324 where: short stacking energy: -585.959 Base-Backbone interact. energy: -3.657 local terms energy: -680.380385 where: bonds (distance) C4'-P energy: -142.606 bonds (distance) P-C4' energy: -133.707 flat angles C4'-P-C4' energy: -166.016 flat angles P-C4'-P energy: -88.513 tors. eta vs tors. theta energy: -149.539 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: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -2032.173021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.173021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.221377 (E_RNA) where: Base-Base interactions energy: -1375.215 where: short stacking energy: -587.365 Base-Backbone interact. energy: 2.893 local terms energy: -663.899496 where: bonds (distance) C4'-P energy: -124.289 bonds (distance) P-C4' energy: -134.926 flat angles C4'-P-C4' energy: -155.734 flat angles P-C4'-P energy: -93.022 tors. eta vs tors. theta energy: -155.928 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: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1961.160079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.160079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.428894 (E_RNA) where: Base-Base interactions energy: -1323.960 where: short stacking energy: -588.207 Base-Backbone interact. energy: -1.588 local terms energy: -641.881105 where: bonds (distance) C4'-P energy: -120.858 bonds (distance) P-C4' energy: -134.628 flat angles C4'-P-C4' energy: -152.358 flat angles P-C4'-P energy: -93.431 tors. eta vs tors. theta energy: -140.606 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1781.280136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.280136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.019774 (E_RNA) where: Base-Base interactions energy: -1214.871 where: short stacking energy: -531.418 Base-Backbone interact. energy: 1.606 local terms energy: -581.754708 where: bonds (distance) C4'-P energy: -130.845 bonds (distance) P-C4' energy: -123.266 flat angles C4'-P-C4' energy: -135.430 flat angles P-C4'-P energy: -65.178 tors. eta vs tors. theta energy: -127.036 Dist. restrs. and SS energy: 13.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2901.345268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.345268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.312265 (E_RNA) where: Base-Base interactions energy: -2014.979 where: short stacking energy: -828.230 Base-Backbone interact. energy: 0.090 local terms energy: -887.423427 where: bonds (distance) C4'-P energy: -150.855 bonds (distance) P-C4' energy: -170.981 flat angles C4'-P-C4' energy: -185.672 flat angles P-C4'-P energy: -138.461 tors. eta vs tors. theta energy: -241.455 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2678.590441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.590441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.091593 (E_RNA) where: Base-Base interactions energy: -1854.033 where: short stacking energy: -796.526 Base-Backbone interact. energy: -0.463 local terms energy: -825.596253 where: bonds (distance) C4'-P energy: -148.384 bonds (distance) P-C4' energy: -152.337 flat angles C4'-P-C4' energy: -181.578 flat angles P-C4'-P energy: -116.592 tors. eta vs tors. theta energy: -226.704 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2573.031230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.031230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.211512 (E_RNA) where: Base-Base interactions energy: -1750.182 where: short stacking energy: -753.569 Base-Backbone interact. energy: -0.450 local terms energy: -823.580116 where: bonds (distance) C4'-P energy: -142.202 bonds (distance) P-C4' energy: -151.943 flat angles C4'-P-C4' energy: -187.765 flat angles P-C4'-P energy: -115.896 tors. eta vs tors. theta energy: -225.775 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2438.589584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.589584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.476570 (E_RNA) where: Base-Base interactions energy: -1635.901 where: short stacking energy: -702.992 Base-Backbone interact. energy: -1.685 local terms energy: -801.890469 where: bonds (distance) C4'-P energy: -144.676 bonds (distance) P-C4' energy: -154.441 flat angles C4'-P-C4' energy: -188.765 flat angles P-C4'-P energy: -102.774 tors. eta vs tors. theta energy: -211.235 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2288.074735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.074735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.704703 (E_RNA) where: Base-Base interactions energy: -1566.158 where: short stacking energy: -677.316 Base-Backbone interact. energy: -1.384 local terms energy: -727.162686 where: bonds (distance) C4'-P energy: -118.505 bonds (distance) P-C4' energy: -145.794 flat angles C4'-P-C4' energy: -170.539 flat angles P-C4'-P energy: -111.756 tors. eta vs tors. theta energy: -180.569 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: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2197.843817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.843817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.680238 (E_RNA) where: Base-Base interactions energy: -1487.512 where: short stacking energy: -622.656 Base-Backbone interact. energy: 5.004 local terms energy: -721.172671 where: bonds (distance) C4'-P energy: -137.382 bonds (distance) P-C4' energy: -122.201 flat angles C4'-P-C4' energy: -178.668 flat angles P-C4'-P energy: -111.641 tors. eta vs tors. theta energy: -171.280 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -2078.280098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.280098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.419629 (E_RNA) where: Base-Base interactions energy: -1423.603 where: short stacking energy: -605.182 Base-Backbone interact. energy: 6.049 local terms energy: -664.865830 where: bonds (distance) C4'-P energy: -146.930 bonds (distance) P-C4' energy: -120.376 flat angles C4'-P-C4' energy: -154.334 flat angles P-C4'-P energy: -87.731 tors. eta vs tors. theta energy: -155.495 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: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -2047.487700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.487700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.408207 (E_RNA) where: Base-Base interactions energy: -1363.193 where: short stacking energy: -581.923 Base-Backbone interact. energy: -1.781 local terms energy: -685.434387 where: bonds (distance) C4'-P energy: -137.056 bonds (distance) P-C4' energy: -143.024 flat angles C4'-P-C4' energy: -136.065 flat angles P-C4'-P energy: -111.635 tors. eta vs tors. theta energy: -157.653 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1919.722592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.722592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.703408 (E_RNA) where: Base-Base interactions energy: -1307.093 where: short stacking energy: -561.218 Base-Backbone interact. energy: 2.803 local terms energy: -619.413482 where: bonds (distance) C4'-P energy: -120.515 bonds (distance) P-C4' energy: -131.457 flat angles C4'-P-C4' energy: -126.079 flat angles P-C4'-P energy: -105.723 tors. eta vs tors. theta energy: -135.640 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1806.114175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.114175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.248374 (E_RNA) where: Base-Base interactions energy: -1221.179 where: short stacking energy: -495.470 Base-Backbone interact. energy: -3.508 local terms energy: -593.561876 where: bonds (distance) C4'-P energy: -152.660 bonds (distance) P-C4' energy: -133.570 flat angles C4'-P-C4' energy: -112.425 flat angles P-C4'-P energy: -72.719 tors. eta vs tors. theta energy: -122.189 Dist. restrs. and SS energy: 12.134 (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: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2878.466175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.466175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.068650 (E_RNA) where: Base-Base interactions energy: -1964.719 where: short stacking energy: -822.509 Base-Backbone interact. energy: -0.229 local terms energy: -915.120832 where: bonds (distance) C4'-P energy: -166.908 bonds (distance) P-C4' energy: -186.505 flat angles C4'-P-C4' energy: -196.963 flat angles P-C4'-P energy: -125.328 tors. eta vs tors. theta energy: -239.416 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2694.626149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.626149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.040573 (E_RNA) where: Base-Base interactions energy: -1887.433 where: short stacking energy: -813.868 Base-Backbone interact. energy: 10.846 local terms energy: -819.453374 where: bonds (distance) C4'-P energy: -153.595 bonds (distance) P-C4' energy: -157.545 flat angles C4'-P-C4' energy: -166.121 flat angles P-C4'-P energy: -119.272 tors. eta vs tors. theta energy: -222.921 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: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2618.168060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.168060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.062854 (E_RNA) where: Base-Base interactions energy: -1776.584 where: short stacking energy: -785.452 Base-Backbone interact. energy: -0.645 local terms energy: -842.834128 where: bonds (distance) C4'-P energy: -165.875 bonds (distance) P-C4' energy: -161.536 flat angles C4'-P-C4' energy: -180.098 flat angles P-C4'-P energy: -112.909 tors. eta vs tors. theta energy: -222.416 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2438.096872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.096872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.694771 (E_RNA) where: Base-Base interactions energy: -1668.554 where: short stacking energy: -707.058 Base-Backbone interact. energy: -0.050 local terms energy: -771.090920 where: bonds (distance) C4'-P energy: -140.876 bonds (distance) P-C4' energy: -148.784 flat angles C4'-P-C4' energy: -175.612 flat angles P-C4'-P energy: -116.936 tors. eta vs tors. theta energy: -188.883 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2260.349761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.349761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.911407 (E_RNA) where: Base-Base interactions energy: -1528.754 where: short stacking energy: -669.276 Base-Backbone interact. energy: -0.639 local terms energy: -736.518843 where: bonds (distance) C4'-P energy: -138.796 bonds (distance) P-C4' energy: -142.184 flat angles C4'-P-C4' energy: -172.714 flat angles P-C4'-P energy: -98.781 tors. eta vs tors. theta energy: -184.044 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: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2240.398926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.398926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.482653 (E_RNA) where: Base-Base interactions energy: -1502.758 where: short stacking energy: -650.911 Base-Backbone interact. energy: 1.554 local terms energy: -742.278634 where: bonds (distance) C4'-P energy: -138.580 bonds (distance) P-C4' energy: -150.365 flat angles C4'-P-C4' energy: -164.156 flat angles P-C4'-P energy: -105.870 tors. eta vs tors. theta energy: -183.308 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -2123.854106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.854106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.102118 (E_RNA) where: Base-Base interactions energy: -1436.412 where: short stacking energy: -630.754 Base-Backbone interact. energy: 4.384 local terms energy: -694.074215 where: bonds (distance) C4'-P energy: -141.554 bonds (distance) P-C4' energy: -145.350 flat angles C4'-P-C4' energy: -139.293 flat angles P-C4'-P energy: -103.038 tors. eta vs tors. theta energy: -164.840 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -2021.893814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.893814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.807672 (E_RNA) where: Base-Base interactions energy: -1357.341 where: short stacking energy: -583.173 Base-Backbone interact. energy: -2.323 local terms energy: -664.143285 where: bonds (distance) C4'-P energy: -132.850 bonds (distance) P-C4' energy: -135.415 flat angles C4'-P-C4' energy: -149.756 flat angles P-C4'-P energy: -91.902 tors. eta vs tors. theta energy: -154.220 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1913.743212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.743212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.537352 (E_RNA) where: Base-Base interactions energy: -1293.666 where: short stacking energy: -548.830 Base-Backbone interact. energy: -4.554 local terms energy: -618.317165 where: bonds (distance) C4'-P energy: -122.271 bonds (distance) P-C4' energy: -132.554 flat angles C4'-P-C4' energy: -150.020 flat angles P-C4'-P energy: -72.088 tors. eta vs tors. theta energy: -141.384 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1814.262768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.262768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.875455 (E_RNA) where: Base-Base interactions energy: -1244.291 where: short stacking energy: -527.555 Base-Backbone interact. energy: -0.933 local terms energy: -574.651274 where: bonds (distance) C4'-P energy: -124.475 bonds (distance) P-C4' energy: -126.732 flat angles C4'-P-C4' energy: -140.498 flat angles P-C4'-P energy: -62.788 tors. eta vs tors. theta energy: -120.159 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2862.815628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.815628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.897117 (E_RNA) where: Base-Base interactions energy: -2009.242 where: short stacking energy: -820.959 Base-Backbone interact. energy: -1.990 local terms energy: -852.665071 where: bonds (distance) C4'-P energy: -170.091 bonds (distance) P-C4' energy: -144.475 flat angles C4'-P-C4' energy: -180.190 flat angles P-C4'-P energy: -130.272 tors. eta vs tors. theta energy: -227.637 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2667.379197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.379197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.268026 (E_RNA) where: Base-Base interactions energy: -1823.310 where: short stacking energy: -784.968 Base-Backbone interact. energy: -2.902 local terms energy: -843.056254 where: bonds (distance) C4'-P energy: -158.386 bonds (distance) P-C4' energy: -171.471 flat angles C4'-P-C4' energy: -179.707 flat angles P-C4'-P energy: -109.205 tors. eta vs tors. theta energy: -224.287 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2590.762576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.762576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.207169 (E_RNA) where: Base-Base interactions energy: -1766.688 where: short stacking energy: -764.412 Base-Backbone interact. energy: -2.836 local terms energy: -822.683206 where: bonds (distance) C4'-P energy: -159.480 bonds (distance) P-C4' energy: -157.625 flat angles C4'-P-C4' energy: -166.582 flat angles P-C4'-P energy: -106.081 tors. eta vs tors. theta energy: -232.915 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2422.345943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.345943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.489993 (E_RNA) where: Base-Base interactions energy: -1644.408 where: short stacking energy: -713.042 Base-Backbone interact. energy: -4.435 local terms energy: -775.647577 where: bonds (distance) C4'-P energy: -160.539 bonds (distance) P-C4' energy: -139.406 flat angles C4'-P-C4' energy: -166.702 flat angles P-C4'-P energy: -107.320 tors. eta vs tors. theta energy: -201.680 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2270.674847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.674847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.180488 (E_RNA) where: Base-Base interactions energy: -1534.488 where: short stacking energy: -664.215 Base-Backbone interact. energy: -3.919 local terms energy: -740.773910 where: bonds (distance) C4'-P energy: -138.564 bonds (distance) P-C4' energy: -143.511 flat angles C4'-P-C4' energy: -161.723 flat angles P-C4'-P energy: -107.811 tors. eta vs tors. theta energy: -189.165 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -2226.010215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.010215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.698060 (E_RNA) where: Base-Base interactions energy: -1511.507 where: short stacking energy: -643.949 Base-Backbone interact. energy: -2.397 local terms energy: -713.794727 where: bonds (distance) C4'-P energy: -124.679 bonds (distance) P-C4' energy: -139.035 flat angles C4'-P-C4' energy: -162.994 flat angles P-C4'-P energy: -113.672 tors. eta vs tors. theta energy: -173.415 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -2103.571691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.571691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.150256 (E_RNA) where: Base-Base interactions energy: -1400.606 where: short stacking energy: -596.721 Base-Backbone interact. energy: 6.041 local terms energy: -711.584298 where: bonds (distance) C4'-P energy: -127.733 bonds (distance) P-C4' energy: -155.140 flat angles C4'-P-C4' energy: -148.346 flat angles P-C4'-P energy: -117.253 tors. eta vs tors. theta energy: -163.113 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1989.653437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.653437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.461450 (E_RNA) where: Base-Base interactions energy: -1356.586 where: short stacking energy: -566.909 Base-Backbone interact. energy: -1.010 local terms energy: -634.865215 where: bonds (distance) C4'-P energy: -139.014 bonds (distance) P-C4' energy: -115.586 flat angles C4'-P-C4' energy: -151.487 flat angles P-C4'-P energy: -85.414 tors. eta vs tors. theta energy: -143.364 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1956.872785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.872785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.417274 (E_RNA) where: Base-Base interactions energy: -1316.796 where: short stacking energy: -545.208 Base-Backbone interact. energy: 0.357 local terms energy: -641.977768 where: bonds (distance) C4'-P energy: -135.739 bonds (distance) P-C4' energy: -119.499 flat angles C4'-P-C4' energy: -143.114 flat angles P-C4'-P energy: -91.631 tors. eta vs tors. theta energy: -151.994 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1862.978257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.978257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.735051 (E_RNA) where: Base-Base interactions energy: -1267.302 where: short stacking energy: -540.135 Base-Backbone interact. energy: 1.188 local terms energy: -606.620753 where: bonds (distance) C4'-P energy: -103.688 bonds (distance) P-C4' energy: -132.901 flat angles C4'-P-C4' energy: -145.340 flat angles P-C4'-P energy: -95.309 tors. eta vs tors. theta energy: -129.383 Dist. restrs. and SS energy: 9.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2880.170314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.170314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.703957 (E_RNA) where: Base-Base interactions energy: -2044.070 where: short stacking energy: -834.424 Base-Backbone interact. energy: -0.034 local terms energy: -837.600268 where: bonds (distance) C4'-P energy: -146.927 bonds (distance) P-C4' energy: -143.230 flat angles C4'-P-C4' energy: -189.641 flat angles P-C4'-P energy: -115.841 tors. eta vs tors. theta energy: -241.960 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2675.619715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.619715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.335537 (E_RNA) where: Base-Base interactions energy: -1839.127 where: short stacking energy: -779.729 Base-Backbone interact. energy: 0.954 local terms energy: -839.161939 where: bonds (distance) C4'-P energy: -156.369 bonds (distance) P-C4' energy: -157.271 flat angles C4'-P-C4' energy: -167.251 flat angles P-C4'-P energy: -128.730 tors. eta vs tors. theta energy: -229.541 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2577.616256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.616256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.543463 (E_RNA) where: Base-Base interactions energy: -1740.855 where: short stacking energy: -741.951 Base-Backbone interact. energy: -1.246 local terms energy: -836.442151 where: bonds (distance) C4'-P energy: -155.837 bonds (distance) P-C4' energy: -158.759 flat angles C4'-P-C4' energy: -184.203 flat angles P-C4'-P energy: -121.966 tors. eta vs tors. theta energy: -215.676 Dist. restrs. and SS energy: 0.927 (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: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2387.779623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.779623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.045594 (E_RNA) where: Base-Base interactions energy: -1584.040 where: short stacking energy: -694.664 Base-Backbone interact. energy: 0.432 local terms energy: -805.437630 where: bonds (distance) C4'-P energy: -160.726 bonds (distance) P-C4' energy: -154.678 flat angles C4'-P-C4' energy: -163.198 flat angles P-C4'-P energy: -107.143 tors. eta vs tors. theta energy: -219.693 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -2254.047631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.047631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.976025 (E_RNA) where: Base-Base interactions energy: -1525.859 where: short stacking energy: -630.182 Base-Backbone interact. energy: 5.273 local terms energy: -739.389967 where: bonds (distance) C4'-P energy: -143.680 bonds (distance) P-C4' energy: -169.518 flat angles C4'-P-C4' energy: -159.985 flat angles P-C4'-P energy: -90.395 tors. eta vs tors. theta energy: -175.811 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2216.055630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.055630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.242434 (E_RNA) where: Base-Base interactions energy: -1511.905 where: short stacking energy: -680.034 Base-Backbone interact. energy: 1.751 local terms energy: -708.088687 where: bonds (distance) C4'-P energy: -126.668 bonds (distance) P-C4' energy: -126.916 flat angles C4'-P-C4' energy: -168.184 flat angles P-C4'-P energy: -100.729 tors. eta vs tors. theta energy: -185.592 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -2073.200348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.200348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.711155 (E_RNA) where: Base-Base interactions energy: -1391.091 where: short stacking energy: -606.016 Base-Backbone interact. energy: 3.401 local terms energy: -689.020729 where: bonds (distance) C4'-P energy: -117.342 bonds (distance) P-C4' energy: -143.296 flat angles C4'-P-C4' energy: -153.178 flat angles P-C4'-P energy: -102.848 tors. eta vs tors. theta energy: -172.357 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -2015.259011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.259011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.152960 (E_RNA) where: Base-Base interactions energy: -1381.761 where: short stacking energy: -568.669 Base-Backbone interact. energy: -1.321 local terms energy: -636.070963 where: bonds (distance) C4'-P energy: -116.074 bonds (distance) P-C4' energy: -123.499 flat angles C4'-P-C4' energy: -151.062 flat angles P-C4'-P energy: -104.482 tors. eta vs tors. theta energy: -140.955 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: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1947.589585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.589585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.674840 (E_RNA) where: Base-Base interactions energy: -1327.717 where: short stacking energy: -557.751 Base-Backbone interact. energy: 1.172 local terms energy: -624.129746 where: bonds (distance) C4'-P energy: -113.814 bonds (distance) P-C4' energy: -141.426 flat angles C4'-P-C4' energy: -136.945 flat angles P-C4'-P energy: -92.661 tors. eta vs tors. theta energy: -139.284 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1945.294103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.294103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.341833 (E_RNA) where: Base-Base interactions energy: -1341.365 where: short stacking energy: -564.891 Base-Backbone interact. energy: -0.470 local terms energy: -606.506871 where: bonds (distance) C4'-P energy: -105.849 bonds (distance) P-C4' energy: -104.735 flat angles C4'-P-C4' energy: -170.002 flat angles P-C4'-P energy: -94.513 tors. eta vs tors. theta energy: -131.408 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2908.465250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.465250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.164026 (E_RNA) where: Base-Base interactions energy: -2027.053 where: short stacking energy: -853.996 Base-Backbone interact. energy: -2.339 local terms energy: -880.771619 where: bonds (distance) C4'-P energy: -155.207 bonds (distance) P-C4' energy: -173.800 flat angles C4'-P-C4' energy: -189.987 flat angles P-C4'-P energy: -114.110 tors. eta vs tors. theta energy: -247.668 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: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2681.070242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.070242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.507496 (E_RNA) where: Base-Base interactions energy: -1850.236 where: short stacking energy: -784.491 Base-Backbone interact. energy: -2.076 local terms energy: -830.195382 where: bonds (distance) C4'-P energy: -152.574 bonds (distance) P-C4' energy: -171.145 flat angles C4'-P-C4' energy: -184.079 flat angles P-C4'-P energy: -103.956 tors. eta vs tors. theta energy: -218.442 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2577.642329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.642329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.862059 (E_RNA) where: Base-Base interactions energy: -1754.682 where: short stacking energy: -744.407 Base-Backbone interact. energy: 7.702 local terms energy: -831.881883 where: bonds (distance) C4'-P energy: -155.340 bonds (distance) P-C4' energy: -151.717 flat angles C4'-P-C4' energy: -181.127 flat angles P-C4'-P energy: -124.549 tors. eta vs tors. theta energy: -219.149 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2412.907691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.907691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.713846 (E_RNA) where: Base-Base interactions energy: -1625.827 where: short stacking energy: -726.809 Base-Backbone interact. energy: 1.024 local terms energy: -791.910870 where: bonds (distance) C4'-P energy: -133.851 bonds (distance) P-C4' energy: -153.559 flat angles C4'-P-C4' energy: -174.718 flat angles P-C4'-P energy: -114.383 tors. eta vs tors. theta energy: -215.399 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2308.304688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.304688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.636429 (E_RNA) where: Base-Base interactions energy: -1557.921 where: short stacking energy: -673.955 Base-Backbone interact. energy: -3.075 local terms energy: -752.640101 where: bonds (distance) C4'-P energy: -137.468 bonds (distance) P-C4' energy: -151.635 flat angles C4'-P-C4' energy: -180.962 flat angles P-C4'-P energy: -115.527 tors. eta vs tors. theta energy: -167.048 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: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2244.045076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.045076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.447067 (E_RNA) where: Base-Base interactions energy: -1512.027 where: short stacking energy: -666.642 Base-Backbone interact. energy: -2.735 local terms energy: -731.685032 where: bonds (distance) C4'-P energy: -130.233 bonds (distance) P-C4' energy: -145.118 flat angles C4'-P-C4' energy: -164.311 flat angles P-C4'-P energy: -112.740 tors. eta vs tors. theta energy: -179.283 Dist. restrs. and SS energy: 2.402 (S_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: 79 Temperature: 1.200000 Total energy: -2100.944853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.944853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.943598 (E_RNA) where: Base-Base interactions energy: -1394.731 where: short stacking energy: -622.901 Base-Backbone interact. energy: 1.516 local terms energy: -710.727862 where: bonds (distance) C4'-P energy: -151.319 bonds (distance) P-C4' energy: -143.246 flat angles C4'-P-C4' energy: -154.829 flat angles P-C4'-P energy: -92.000 tors. eta vs tors. theta energy: -169.333 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: 79 Temperature: 1.250000 Total energy: -2025.938132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.938132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.555893 (E_RNA) where: Base-Base interactions energy: -1392.111 where: short stacking energy: -587.222 Base-Backbone interact. energy: 1.993 local terms energy: -637.437723 where: bonds (distance) C4'-P energy: -128.883 bonds (distance) P-C4' energy: -105.805 flat angles C4'-P-C4' energy: -147.726 flat angles P-C4'-P energy: -101.246 tors. eta vs tors. theta energy: -153.776 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1949.831287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.831287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.226805 (E_RNA) where: Base-Base interactions energy: -1338.089 where: short stacking energy: -577.147 Base-Backbone interact. energy: 1.604 local terms energy: -617.741702 where: bonds (distance) C4'-P energy: -144.268 bonds (distance) P-C4' energy: -102.145 flat angles C4'-P-C4' energy: -135.247 flat angles P-C4'-P energy: -100.614 tors. eta vs tors. theta energy: -135.468 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1915.647476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.647476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.891766 (E_RNA) where: Base-Base interactions energy: -1285.610 where: short stacking energy: -548.765 Base-Backbone interact. energy: -1.283 local terms energy: -634.998933 where: bonds (distance) C4'-P energy: -132.511 bonds (distance) P-C4' energy: -116.981 flat angles C4'-P-C4' energy: -134.270 flat angles P-C4'-P energy: -95.407 tors. eta vs tors. theta energy: -155.830 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2881.064730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.064730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.658795 (E_RNA) where: Base-Base interactions energy: -1992.863 where: short stacking energy: -838.047 Base-Backbone interact. energy: 1.021 local terms energy: -890.816942 where: bonds (distance) C4'-P energy: -156.956 bonds (distance) P-C4' energy: -167.853 flat angles C4'-P-C4' energy: -194.190 flat angles P-C4'-P energy: -124.009 tors. eta vs tors. theta energy: -247.809 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2663.944553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.944553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.514944 (E_RNA) where: Base-Base interactions energy: -1829.295 where: short stacking energy: -799.465 Base-Backbone interact. energy: -2.164 local terms energy: -834.055847 where: bonds (distance) C4'-P energy: -151.613 bonds (distance) P-C4' energy: -162.247 flat angles C4'-P-C4' energy: -189.865 flat angles P-C4'-P energy: -106.820 tors. eta vs tors. theta energy: -223.511 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2611.721007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.721007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.387992 (E_RNA) where: Base-Base interactions energy: -1796.293 where: short stacking energy: -756.265 Base-Backbone interact. energy: -2.762 local terms energy: -814.332891 where: bonds (distance) C4'-P energy: -139.800 bonds (distance) P-C4' energy: -147.551 flat angles C4'-P-C4' energy: -180.433 flat angles P-C4'-P energy: -119.869 tors. eta vs tors. theta energy: -226.681 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2421.331468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.331468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.866493 (E_RNA) where: Base-Base interactions energy: -1622.809 where: short stacking energy: -715.383 Base-Backbone interact. energy: 0.423 local terms energy: -801.480592 where: bonds (distance) C4'-P energy: -157.170 bonds (distance) P-C4' energy: -156.433 flat angles C4'-P-C4' energy: -173.562 flat angles P-C4'-P energy: -106.463 tors. eta vs tors. theta energy: -207.853 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: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2304.807995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.807995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.607494 (E_RNA) where: Base-Base interactions energy: -1525.616 where: short stacking energy: -665.585 Base-Backbone interact. energy: -0.849 local terms energy: -780.142525 where: bonds (distance) C4'-P energy: -161.582 bonds (distance) P-C4' energy: -145.450 flat angles C4'-P-C4' energy: -158.857 flat angles P-C4'-P energy: -112.658 tors. eta vs tors. theta energy: -201.595 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2205.392576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.392576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.603937 (E_RNA) where: Base-Base interactions energy: -1500.311 where: short stacking energy: -650.874 Base-Backbone interact. energy: -1.707 local terms energy: -708.585972 where: bonds (distance) C4'-P energy: -129.931 bonds (distance) P-C4' energy: -138.943 flat angles C4'-P-C4' energy: -158.391 flat angles P-C4'-P energy: -99.809 tors. eta vs tors. theta energy: -181.511 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -2098.879568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.879568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.002033 (E_RNA) where: Base-Base interactions energy: -1403.696 where: short stacking energy: -618.592 Base-Backbone interact. energy: -1.703 local terms energy: -696.602672 where: bonds (distance) C4'-P energy: -138.718 bonds (distance) P-C4' energy: -138.760 flat angles C4'-P-C4' energy: -141.065 flat angles P-C4'-P energy: -110.857 tors. eta vs tors. theta energy: -167.203 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -2019.406494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.406494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.134817 (E_RNA) where: Base-Base interactions energy: -1364.696 where: short stacking energy: -569.735 Base-Backbone interact. energy: -3.978 local terms energy: -653.460746 where: bonds (distance) C4'-P energy: -133.800 bonds (distance) P-C4' energy: -118.910 flat angles C4'-P-C4' energy: -145.630 flat angles P-C4'-P energy: -92.748 tors. eta vs tors. theta energy: -162.372 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1920.295465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.295465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.049219 (E_RNA) where: Base-Base interactions energy: -1288.997 where: short stacking energy: -539.834 Base-Backbone interact. energy: -2.972 local terms energy: -632.079986 where: bonds (distance) C4'-P energy: -122.683 bonds (distance) P-C4' energy: -125.868 flat angles C4'-P-C4' energy: -162.130 flat angles P-C4'-P energy: -84.009 tors. eta vs tors. theta energy: -137.389 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: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1864.197072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.197072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.405223 (E_RNA) where: Base-Base interactions energy: -1265.092 where: short stacking energy: -541.561 Base-Backbone interact. energy: -2.607 local terms energy: -600.706522 where: bonds (distance) C4'-P energy: -112.749 bonds (distance) P-C4' energy: -131.950 flat angles C4'-P-C4' energy: -149.204 flat angles P-C4'-P energy: -68.396 tors. eta vs tors. theta energy: -138.408 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: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2871.171761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.171761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.516464 (E_RNA) where: Base-Base interactions energy: -1995.932 where: short stacking energy: -858.478 Base-Backbone interact. energy: -2.546 local terms energy: -874.038770 where: bonds (distance) C4'-P energy: -151.863 bonds (distance) P-C4' energy: -164.417 flat angles C4'-P-C4' energy: -186.517 flat angles P-C4'-P energy: -122.496 tors. eta vs tors. theta energy: -248.745 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2667.278800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.278800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.143488 (E_RNA) where: Base-Base interactions energy: -1841.661 where: short stacking energy: -767.825 Base-Backbone interact. energy: -3.320 local terms energy: -823.163032 where: bonds (distance) C4'-P energy: -169.961 bonds (distance) P-C4' energy: -146.155 flat angles C4'-P-C4' energy: -177.724 flat angles P-C4'-P energy: -111.939 tors. eta vs tors. theta energy: -217.384 Dist. restrs. and SS energy: 0.865 (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: 81 Temperature: 1.000000 Total energy: -2565.561066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.561066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.852456 (E_RNA) where: Base-Base interactions energy: -1734.595 where: short stacking energy: -751.176 Base-Backbone interact. energy: -3.595 local terms energy: -829.662355 where: bonds (distance) C4'-P energy: -152.596 bonds (distance) P-C4' energy: -155.771 flat angles C4'-P-C4' energy: -175.885 flat angles P-C4'-P energy: -121.393 tors. eta vs tors. theta energy: -224.018 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: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2390.676565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.676565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.377305 (E_RNA) where: Base-Base interactions energy: -1590.731 where: short stacking energy: -697.505 Base-Backbone interact. energy: -1.989 local terms energy: -801.657443 where: bonds (distance) C4'-P energy: -160.641 bonds (distance) P-C4' energy: -144.855 flat angles C4'-P-C4' energy: -179.439 flat angles P-C4'-P energy: -117.042 tors. eta vs tors. theta energy: -199.680 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: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2338.461168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.461168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.735121 (E_RNA) where: Base-Base interactions energy: -1573.674 where: short stacking energy: -671.272 Base-Backbone interact. energy: -0.351 local terms energy: -766.710723 where: bonds (distance) C4'-P energy: -149.289 bonds (distance) P-C4' energy: -129.952 flat angles C4'-P-C4' energy: -176.754 flat angles P-C4'-P energy: -112.514 tors. eta vs tors. theta energy: -198.201 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: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -2174.577456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.577456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.281759 (E_RNA) where: Base-Base interactions energy: -1467.679 where: short stacking energy: -659.463 Base-Backbone interact. energy: 1.340 local terms energy: -709.942518 where: bonds (distance) C4'-P energy: -122.915 bonds (distance) P-C4' energy: -152.242 flat angles C4'-P-C4' energy: -155.151 flat angles P-C4'-P energy: -104.895 tors. eta vs tors. theta energy: -174.740 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -2191.779417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.779417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.391102 (E_RNA) where: Base-Base interactions energy: -1502.101 where: short stacking energy: -637.593 Base-Backbone interact. energy: 2.408 local terms energy: -697.698503 where: bonds (distance) C4'-P energy: -127.421 bonds (distance) P-C4' energy: -155.065 flat angles C4'-P-C4' energy: -145.029 flat angles P-C4'-P energy: -92.307 tors. eta vs tors. theta energy: -177.876 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: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -2055.406238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.406238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.981176 (E_RNA) where: Base-Base interactions energy: -1402.817 where: short stacking energy: -593.118 Base-Backbone interact. energy: 0.054 local terms energy: -654.218600 where: bonds (distance) C4'-P energy: -134.825 bonds (distance) P-C4' energy: -128.506 flat angles C4'-P-C4' energy: -132.044 flat angles P-C4'-P energy: -108.667 tors. eta vs tors. theta energy: -150.177 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: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1906.969095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.969095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.857098 (E_RNA) where: Base-Base interactions energy: -1279.489 where: short stacking energy: -533.228 Base-Backbone interact. energy: 5.348 local terms energy: -636.715291 where: bonds (distance) C4'-P energy: -139.472 bonds (distance) P-C4' energy: -114.078 flat angles C4'-P-C4' energy: -147.912 flat angles P-C4'-P energy: -98.987 tors. eta vs tors. theta energy: -136.266 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: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1818.677198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.677198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.386201 (E_RNA) where: Base-Base interactions energy: -1213.519 where: short stacking energy: -502.101 Base-Backbone interact. energy: -2.075 local terms energy: -606.792742 where: bonds (distance) C4'-P energy: -122.102 bonds (distance) P-C4' energy: -153.611 flat angles C4'-P-C4' energy: -131.298 flat angles P-C4'-P energy: -84.003 tors. eta vs tors. theta energy: -115.778 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2889.899997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.899997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.228356 (E_RNA) where: Base-Base interactions energy: -2007.172 where: short stacking energy: -854.914 Base-Backbone interact. energy: -4.755 local terms energy: -879.301812 where: bonds (distance) C4'-P energy: -147.553 bonds (distance) P-C4' energy: -185.600 flat angles C4'-P-C4' energy: -184.488 flat angles P-C4'-P energy: -110.366 tors. eta vs tors. theta energy: -251.295 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2700.322527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.322527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.771755 (E_RNA) where: Base-Base interactions energy: -1857.284 where: short stacking energy: -778.280 Base-Backbone interact. energy: -5.608 local terms energy: -839.879909 where: bonds (distance) C4'-P energy: -161.092 bonds (distance) P-C4' energy: -165.919 flat angles C4'-P-C4' energy: -176.787 flat angles P-C4'-P energy: -126.433 tors. eta vs tors. theta energy: -209.649 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2610.523591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.523591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.188903 (E_RNA) where: Base-Base interactions energy: -1807.187 where: short stacking energy: -770.564 Base-Backbone interact. energy: 2.412 local terms energy: -807.414012 where: bonds (distance) C4'-P energy: -145.567 bonds (distance) P-C4' energy: -155.911 flat angles C4'-P-C4' energy: -166.877 flat angles P-C4'-P energy: -114.328 tors. eta vs tors. theta energy: -224.730 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2375.471012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.471012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.692206 (E_RNA) where: Base-Base interactions energy: -1578.826 where: short stacking energy: -700.504 Base-Backbone interact. energy: -1.010 local terms energy: -798.856578 where: bonds (distance) C4'-P energy: -147.565 bonds (distance) P-C4' energy: -159.866 flat angles C4'-P-C4' energy: -178.116 flat angles P-C4'-P energy: -107.781 tors. eta vs tors. theta energy: -205.529 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -2354.128027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.128027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.896537 (E_RNA) where: Base-Base interactions energy: -1598.107 where: short stacking energy: -695.363 Base-Backbone interact. energy: -2.055 local terms energy: -755.735043 where: bonds (distance) C4'-P energy: -150.690 bonds (distance) P-C4' energy: -141.327 flat angles C4'-P-C4' energy: -158.507 flat angles P-C4'-P energy: -101.606 tors. eta vs tors. theta energy: -203.605 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -2192.217491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.217491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.883093 (E_RNA) where: Base-Base interactions energy: -1472.302 where: short stacking energy: -631.866 Base-Backbone interact. energy: -1.632 local terms energy: -720.949008 where: bonds (distance) C4'-P energy: -124.918 bonds (distance) P-C4' energy: -151.576 flat angles C4'-P-C4' energy: -154.301 flat angles P-C4'-P energy: -111.683 tors. eta vs tors. theta energy: -178.470 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: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -2093.323344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.323344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.097733 (E_RNA) where: Base-Base interactions energy: -1417.458 where: short stacking energy: -567.331 Base-Backbone interact. energy: -1.252 local terms energy: -686.387807 where: bonds (distance) C4'-P energy: -126.907 bonds (distance) P-C4' energy: -138.016 flat angles C4'-P-C4' energy: -177.070 flat angles P-C4'-P energy: -84.314 tors. eta vs tors. theta energy: -160.081 Dist. restrs. and SS energy: 11.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -2027.208251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.208251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.406272 (E_RNA) where: Base-Base interactions energy: -1379.987 where: short stacking energy: -575.488 Base-Backbone interact. energy: 2.017 local terms energy: -651.436771 where: bonds (distance) C4'-P energy: -108.464 bonds (distance) P-C4' energy: -153.284 flat angles C4'-P-C4' energy: -150.878 flat angles P-C4'-P energy: -89.403 tors. eta vs tors. theta energy: -149.407 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1932.048098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.048098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.270505 (E_RNA) where: Base-Base interactions energy: -1308.946 where: short stacking energy: -525.131 Base-Backbone interact. energy: 0.740 local terms energy: -628.064302 where: bonds (distance) C4'-P energy: -139.416 bonds (distance) P-C4' energy: -131.179 flat angles C4'-P-C4' energy: -138.208 flat angles P-C4'-P energy: -99.976 tors. eta vs tors. theta energy: -119.285 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: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1838.744974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.744974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.988391 (E_RNA) where: Base-Base interactions energy: -1255.229 where: short stacking energy: -514.192 Base-Backbone interact. energy: -1.287 local terms energy: -585.472793 where: bonds (distance) C4'-P energy: -137.870 bonds (distance) P-C4' energy: -103.890 flat angles C4'-P-C4' energy: -125.552 flat angles P-C4'-P energy: -97.843 tors. eta vs tors. theta energy: -120.318 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2888.920026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.920026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.119167 (E_RNA) where: Base-Base interactions energy: -2014.157 where: short stacking energy: -833.785 Base-Backbone interact. energy: -3.172 local terms energy: -873.789317 where: bonds (distance) C4'-P energy: -174.909 bonds (distance) P-C4' energy: -158.691 flat angles C4'-P-C4' energy: -183.918 flat angles P-C4'-P energy: -116.465 tors. eta vs tors. theta energy: -239.807 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: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2683.993659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.993659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.086753 (E_RNA) where: Base-Base interactions energy: -1860.013 where: short stacking energy: -791.303 Base-Backbone interact. energy: -3.586 local terms energy: -822.488271 where: bonds (distance) C4'-P energy: -151.239 bonds (distance) P-C4' energy: -146.173 flat angles C4'-P-C4' energy: -176.816 flat angles P-C4'-P energy: -115.779 tors. eta vs tors. theta energy: -232.481 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: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2611.094486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.094486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.629656 (E_RNA) where: Base-Base interactions energy: -1791.410 where: short stacking energy: -752.466 Base-Backbone interact. energy: -4.362 local terms energy: -816.857940 where: bonds (distance) C4'-P energy: -142.687 bonds (distance) P-C4' energy: -158.515 flat angles C4'-P-C4' energy: -189.926 flat angles P-C4'-P energy: -122.608 tors. eta vs tors. theta energy: -203.123 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2431.056185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.056185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.563913 (E_RNA) where: Base-Base interactions energy: -1635.431 where: short stacking energy: -724.162 Base-Backbone interact. energy: 4.580 local terms energy: -803.712865 where: bonds (distance) C4'-P energy: -154.945 bonds (distance) P-C4' energy: -153.164 flat angles C4'-P-C4' energy: -168.002 flat angles P-C4'-P energy: -110.920 tors. eta vs tors. theta energy: -216.681 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: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2323.824812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.824812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.600075 (E_RNA) where: Base-Base interactions energy: -1580.830 where: short stacking energy: -678.000 Base-Backbone interact. energy: 1.683 local terms energy: -746.453670 where: bonds (distance) C4'-P energy: -148.465 bonds (distance) P-C4' energy: -148.636 flat angles C4'-P-C4' energy: -158.909 flat angles P-C4'-P energy: -95.805 tors. eta vs tors. theta energy: -194.639 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -2175.970459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.970459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.038564 (E_RNA) where: Base-Base interactions energy: -1453.182 where: short stacking energy: -630.781 Base-Backbone interact. energy: -3.510 local terms energy: -721.346876 where: bonds (distance) C4'-P energy: -139.321 bonds (distance) P-C4' energy: -143.640 flat angles C4'-P-C4' energy: -159.216 flat angles P-C4'-P energy: -118.634 tors. eta vs tors. theta energy: -160.536 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: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -2188.292615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.292615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.541838 (E_RNA) where: Base-Base interactions energy: -1479.475 where: short stacking energy: -633.384 Base-Backbone interact. energy: 1.441 local terms energy: -712.507883 where: bonds (distance) C4'-P energy: -148.159 bonds (distance) P-C4' energy: -129.952 flat angles C4'-P-C4' energy: -150.178 flat angles P-C4'-P energy: -101.528 tors. eta vs tors. theta energy: -182.691 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -2021.790993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.790993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.230159 (E_RNA) where: Base-Base interactions energy: -1375.934 where: short stacking energy: -591.755 Base-Backbone interact. energy: -2.689 local terms energy: -645.607533 where: bonds (distance) C4'-P energy: -121.096 bonds (distance) P-C4' energy: -151.072 flat angles C4'-P-C4' energy: -125.557 flat angles P-C4'-P energy: -83.191 tors. eta vs tors. theta energy: -164.692 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1913.456919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.456919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.031022 (E_RNA) where: Base-Base interactions energy: -1328.545 where: short stacking energy: -576.992 Base-Backbone interact. energy: 5.823 local terms energy: -593.309804 where: bonds (distance) C4'-P energy: -129.748 bonds (distance) P-C4' energy: -105.596 flat angles C4'-P-C4' energy: -118.586 flat angles P-C4'-P energy: -86.981 tors. eta vs tors. theta energy: -152.399 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1895.188236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.188236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.688489 (E_RNA) where: Base-Base interactions energy: -1269.841 where: short stacking energy: -536.521 Base-Backbone interact. energy: 1.137 local terms energy: -631.984344 where: bonds (distance) C4'-P energy: -135.297 bonds (distance) P-C4' energy: -130.613 flat angles C4'-P-C4' energy: -133.217 flat angles P-C4'-P energy: -99.129 tors. eta vs tors. theta energy: -133.728 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: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2892.386397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.386397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.655098 (E_RNA) where: Base-Base interactions energy: -2018.653 where: short stacking energy: -859.550 Base-Backbone interact. energy: -5.626 local terms energy: -869.375892 where: bonds (distance) C4'-P energy: -149.447 bonds (distance) P-C4' energy: -165.893 flat angles C4'-P-C4' energy: -189.453 flat angles P-C4'-P energy: -115.769 tors. eta vs tors. theta energy: -248.814 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2690.271924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.271924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.594084 (E_RNA) where: Base-Base interactions energy: -1850.880 where: short stacking energy: -779.357 Base-Backbone interact. energy: -3.589 local terms energy: -837.125476 where: bonds (distance) C4'-P energy: -153.400 bonds (distance) P-C4' energy: -169.581 flat angles C4'-P-C4' energy: -168.622 flat angles P-C4'-P energy: -125.416 tors. eta vs tors. theta energy: -220.107 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2624.415607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.415607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.114907 (E_RNA) where: Base-Base interactions energy: -1789.927 where: short stacking energy: -774.418 Base-Backbone interact. energy: -2.032 local terms energy: -834.156363 where: bonds (distance) C4'-P energy: -167.200 bonds (distance) P-C4' energy: -156.350 flat angles C4'-P-C4' energy: -177.049 flat angles P-C4'-P energy: -109.817 tors. eta vs tors. theta energy: -223.740 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: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2423.993295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.993295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.746916 (E_RNA) where: Base-Base interactions energy: -1639.555 where: short stacking energy: -729.184 Base-Backbone interact. energy: 3.419 local terms energy: -790.610925 where: bonds (distance) C4'-P energy: -152.546 bonds (distance) P-C4' energy: -153.759 flat angles C4'-P-C4' energy: -164.565 flat angles P-C4'-P energy: -110.073 tors. eta vs tors. theta energy: -209.668 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -2331.655941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.655941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.426538 (E_RNA) where: Base-Base interactions energy: -1561.978 where: short stacking energy: -674.918 Base-Backbone interact. energy: 0.541 local terms energy: -771.989131 where: bonds (distance) C4'-P energy: -141.529 bonds (distance) P-C4' energy: -151.529 flat angles C4'-P-C4' energy: -181.549 flat angles P-C4'-P energy: -106.519 tors. eta vs tors. theta energy: -190.864 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -2226.683948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.683948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.750414 (E_RNA) where: Base-Base interactions energy: -1512.185 where: short stacking energy: -665.753 Base-Backbone interact. energy: 3.412 local terms energy: -718.977074 where: bonds (distance) C4'-P energy: -131.672 bonds (distance) P-C4' energy: -115.154 flat angles C4'-P-C4' energy: -165.414 flat angles P-C4'-P energy: -116.113 tors. eta vs tors. theta energy: -190.624 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -2132.443330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.443330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.146761 (E_RNA) where: Base-Base interactions energy: -1421.079 where: short stacking energy: -601.410 Base-Backbone interact. energy: -5.156 local terms energy: -708.912344 where: bonds (distance) C4'-P energy: -132.922 bonds (distance) P-C4' energy: -137.566 flat angles C4'-P-C4' energy: -163.252 flat angles P-C4'-P energy: -103.349 tors. eta vs tors. theta energy: -171.824 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -2035.786334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.786334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.523613 (E_RNA) where: Base-Base interactions energy: -1361.552 where: short stacking energy: -592.583 Base-Backbone interact. energy: -1.415 local terms energy: -676.556078 where: bonds (distance) C4'-P energy: -127.608 bonds (distance) P-C4' energy: -148.271 flat angles C4'-P-C4' energy: -148.818 flat angles P-C4'-P energy: -98.436 tors. eta vs tors. theta energy: -153.423 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1962.358985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.358985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.293658 (E_RNA) where: Base-Base interactions energy: -1354.651 where: short stacking energy: -565.343 Base-Backbone interact. energy: 0.588 local terms energy: -610.231388 where: bonds (distance) C4'-P energy: -127.004 bonds (distance) P-C4' energy: -115.406 flat angles C4'-P-C4' energy: -146.029 flat angles P-C4'-P energy: -84.310 tors. eta vs tors. theta energy: -137.482 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1897.844259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.844259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.819985 (E_RNA) where: Base-Base interactions energy: -1288.539 where: short stacking energy: -522.400 Base-Backbone interact. energy: 8.835 local terms energy: -619.116446 where: bonds (distance) C4'-P energy: -107.879 bonds (distance) P-C4' energy: -130.405 flat angles C4'-P-C4' energy: -151.403 flat angles P-C4'-P energy: -89.052 tors. eta vs tors. theta energy: -140.376 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2885.729392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.729392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.008918 (E_RNA) where: Base-Base interactions energy: -2018.880 where: short stacking energy: -825.148 Base-Backbone interact. energy: 2.545 local terms energy: -871.673816 where: bonds (distance) C4'-P energy: -168.510 bonds (distance) P-C4' energy: -159.399 flat angles C4'-P-C4' energy: -182.236 flat angles P-C4'-P energy: -108.692 tors. eta vs tors. theta energy: -252.836 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: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2725.661458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.661458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.370859 (E_RNA) where: Base-Base interactions energy: -1874.580 where: short stacking energy: -801.829 Base-Backbone interact. energy: -1.730 local terms energy: -852.060982 where: bonds (distance) C4'-P energy: -165.199 bonds (distance) P-C4' energy: -150.781 flat angles C4'-P-C4' energy: -190.612 flat angles P-C4'-P energy: -123.702 tors. eta vs tors. theta energy: -221.767 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2583.344649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.344649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.259578 (E_RNA) where: Base-Base interactions energy: -1747.871 where: short stacking energy: -742.971 Base-Backbone interact. energy: -3.024 local terms energy: -833.364880 where: bonds (distance) C4'-P energy: -154.509 bonds (distance) P-C4' energy: -162.995 flat angles C4'-P-C4' energy: -187.900 flat angles P-C4'-P energy: -114.267 tors. eta vs tors. theta energy: -213.694 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2433.994483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.994483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.080137 (E_RNA) where: Base-Base interactions energy: -1653.613 where: short stacking energy: -718.585 Base-Backbone interact. energy: -1.063 local terms energy: -782.404413 where: bonds (distance) C4'-P energy: -151.393 bonds (distance) P-C4' energy: -156.334 flat angles C4'-P-C4' energy: -174.652 flat angles P-C4'-P energy: -109.677 tors. eta vs tors. theta energy: -190.348 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -2353.793510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.793510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.553093 (E_RNA) where: Base-Base interactions energy: -1590.339 where: short stacking energy: -707.568 Base-Backbone interact. energy: -1.585 local terms energy: -764.629778 where: bonds (distance) C4'-P energy: -142.023 bonds (distance) P-C4' energy: -144.926 flat angles C4'-P-C4' energy: -181.779 flat angles P-C4'-P energy: -104.546 tors. eta vs tors. theta energy: -191.356 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2204.025460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.025460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.920113 (E_RNA) where: Base-Base interactions energy: -1515.651 where: short stacking energy: -640.259 Base-Backbone interact. energy: -0.653 local terms energy: -689.616434 where: bonds (distance) C4'-P energy: -138.453 bonds (distance) P-C4' energy: -134.416 flat angles C4'-P-C4' energy: -138.575 flat angles P-C4'-P energy: -98.975 tors. eta vs tors. theta energy: -179.197 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -2133.015740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.015740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.677973 (E_RNA) where: Base-Base interactions energy: -1464.447 where: short stacking energy: -613.827 Base-Backbone interact. energy: 3.023 local terms energy: -675.253776 where: bonds (distance) C4'-P energy: -132.901 bonds (distance) P-C4' energy: -127.188 flat angles C4'-P-C4' energy: -161.936 flat angles P-C4'-P energy: -93.720 tors. eta vs tors. theta energy: -159.509 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: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -2010.779250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.779250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.083337 (E_RNA) where: Base-Base interactions energy: -1340.990 where: short stacking energy: -562.028 Base-Backbone interact. energy: -4.334 local terms energy: -667.759872 where: bonds (distance) C4'-P energy: -119.635 bonds (distance) P-C4' energy: -139.383 flat angles C4'-P-C4' energy: -162.337 flat angles P-C4'-P energy: -106.048 tors. eta vs tors. theta energy: -140.357 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1895.579935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.579935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.364370 (E_RNA) where: Base-Base interactions energy: -1292.505 where: short stacking energy: -550.403 Base-Backbone interact. energy: 0.813 local terms energy: -606.671859 where: bonds (distance) C4'-P energy: -116.312 bonds (distance) P-C4' energy: -137.242 flat angles C4'-P-C4' energy: -138.910 flat angles P-C4'-P energy: -87.033 tors. eta vs tors. theta energy: -127.176 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: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1784.712491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.712491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.623615 (E_RNA) where: Base-Base interactions energy: -1198.378 where: short stacking energy: -493.029 Base-Backbone interact. energy: 2.698 local terms energy: -598.943632 where: bonds (distance) C4'-P energy: -134.993 bonds (distance) P-C4' energy: -139.046 flat angles C4'-P-C4' energy: -117.443 flat angles P-C4'-P energy: -77.787 tors. eta vs tors. theta energy: -129.675 Dist. restrs. and SS energy: 9.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2884.566781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.566781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.289695 (E_RNA) where: Base-Base interactions energy: -1978.927 where: short stacking energy: -801.316 Base-Backbone interact. energy: -5.800 local terms energy: -901.562535 where: bonds (distance) C4'-P energy: -171.139 bonds (distance) P-C4' energy: -172.192 flat angles C4'-P-C4' energy: -181.304 flat angles P-C4'-P energy: -126.914 tors. eta vs tors. theta energy: -250.014 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2721.441972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.441972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.452675 (E_RNA) where: Base-Base interactions energy: -1874.175 where: short stacking energy: -806.877 Base-Backbone interact. energy: -0.283 local terms energy: -847.995383 where: bonds (distance) C4'-P energy: -141.984 bonds (distance) P-C4' energy: -176.302 flat angles C4'-P-C4' energy: -190.254 flat angles P-C4'-P energy: -114.004 tors. eta vs tors. theta energy: -225.452 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2584.872611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.872611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.677365 (E_RNA) where: Base-Base interactions energy: -1758.207 where: short stacking energy: -759.351 Base-Backbone interact. energy: -2.599 local terms energy: -825.872030 where: bonds (distance) C4'-P energy: -157.174 bonds (distance) P-C4' energy: -159.179 flat angles C4'-P-C4' energy: -175.955 flat angles P-C4'-P energy: -108.422 tors. eta vs tors. theta energy: -225.141 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2473.583162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.583162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.057970 (E_RNA) where: Base-Base interactions energy: -1684.414 where: short stacking energy: -702.428 Base-Backbone interact. energy: -1.080 local terms energy: -789.564533 where: bonds (distance) C4'-P energy: -149.907 bonds (distance) P-C4' energy: -145.307 flat angles C4'-P-C4' energy: -167.929 flat angles P-C4'-P energy: -120.744 tors. eta vs tors. theta energy: -205.677 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -2321.853391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.853391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.137325 (E_RNA) where: Base-Base interactions energy: -1556.574 where: short stacking energy: -674.586 Base-Backbone interact. energy: 1.423 local terms energy: -768.986335 where: bonds (distance) C4'-P energy: -161.298 bonds (distance) P-C4' energy: -145.448 flat angles C4'-P-C4' energy: -164.664 flat angles P-C4'-P energy: -114.320 tors. eta vs tors. theta energy: -183.256 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: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2234.836978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.836978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.767793 (E_RNA) where: Base-Base interactions energy: -1532.885 where: short stacking energy: -677.670 Base-Backbone interact. energy: 3.003 local terms energy: -707.885280 where: bonds (distance) C4'-P energy: -137.258 bonds (distance) P-C4' energy: -141.144 flat angles C4'-P-C4' energy: -148.937 flat angles P-C4'-P energy: -95.215 tors. eta vs tors. theta energy: -185.332 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -2130.136135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.136135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.515894 (E_RNA) where: Base-Base interactions energy: -1441.822 where: short stacking energy: -603.423 Base-Backbone interact. energy: 5.352 local terms energy: -697.045312 where: bonds (distance) C4'-P energy: -129.442 bonds (distance) P-C4' energy: -140.401 flat angles C4'-P-C4' energy: -154.124 flat angles P-C4'-P energy: -102.455 tors. eta vs tors. theta energy: -170.623 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: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1990.738110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.738110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.081326 (E_RNA) where: Base-Base interactions energy: -1361.248 where: short stacking energy: -572.818 Base-Backbone interact. energy: -2.791 local terms energy: -630.042166 where: bonds (distance) C4'-P energy: -118.710 bonds (distance) P-C4' energy: -132.995 flat angles C4'-P-C4' energy: -150.686 flat angles P-C4'-P energy: -89.545 tors. eta vs tors. theta energy: -138.107 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: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1926.520808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.520808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.664777 (E_RNA) where: Base-Base interactions energy: -1277.948 where: short stacking energy: -538.496 Base-Backbone interact. energy: -1.387 local terms energy: -649.329459 where: bonds (distance) C4'-P energy: -137.115 bonds (distance) P-C4' energy: -132.348 flat angles C4'-P-C4' energy: -152.685 flat angles P-C4'-P energy: -92.551 tors. eta vs tors. theta energy: -134.630 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1742.378755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.378755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.440710 (E_RNA) where: Base-Base interactions energy: -1184.293 where: short stacking energy: -485.370 Base-Backbone interact. energy: -3.453 local terms energy: -566.694572 where: bonds (distance) C4'-P energy: -116.820 bonds (distance) P-C4' energy: -116.427 flat angles C4'-P-C4' energy: -147.402 flat angles P-C4'-P energy: -64.370 tors. eta vs tors. theta energy: -121.676 Dist. restrs. and SS energy: 12.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2864.691280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.691280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.246706 (E_RNA) where: Base-Base interactions energy: -1997.338 where: short stacking energy: -836.095 Base-Backbone interact. energy: -4.015 local terms energy: -864.894208 where: bonds (distance) C4'-P energy: -164.646 bonds (distance) P-C4' energy: -167.393 flat angles C4'-P-C4' energy: -186.468 flat angles P-C4'-P energy: -120.828 tors. eta vs tors. theta energy: -225.559 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2683.819493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.819493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.654035 (E_RNA) where: Base-Base interactions energy: -1839.045 where: short stacking energy: -782.645 Base-Backbone interact. energy: -1.421 local terms energy: -845.187850 where: bonds (distance) C4'-P energy: -152.755 bonds (distance) P-C4' energy: -164.910 flat angles C4'-P-C4' energy: -182.341 flat angles P-C4'-P energy: -111.387 tors. eta vs tors. theta energy: -233.795 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2590.532696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.532696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.732576 (E_RNA) where: Base-Base interactions energy: -1764.338 where: short stacking energy: -753.858 Base-Backbone interact. energy: -5.228 local terms energy: -822.166960 where: bonds (distance) C4'-P energy: -158.676 bonds (distance) P-C4' energy: -150.004 flat angles C4'-P-C4' energy: -183.051 flat angles P-C4'-P energy: -108.596 tors. eta vs tors. theta energy: -221.840 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2458.671323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.671323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.509871 (E_RNA) where: Base-Base interactions energy: -1671.016 where: short stacking energy: -708.930 Base-Backbone interact. energy: -4.615 local terms energy: -784.878936 where: bonds (distance) C4'-P energy: -151.042 bonds (distance) P-C4' energy: -145.667 flat angles C4'-P-C4' energy: -178.425 flat angles P-C4'-P energy: -118.876 tors. eta vs tors. theta energy: -190.869 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -2348.649359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.649359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.585202 (E_RNA) where: Base-Base interactions energy: -1602.028 where: short stacking energy: -681.048 Base-Backbone interact. energy: 2.503 local terms energy: -751.060665 where: bonds (distance) C4'-P energy: -159.410 bonds (distance) P-C4' energy: -137.497 flat angles C4'-P-C4' energy: -162.235 flat angles P-C4'-P energy: -105.360 tors. eta vs tors. theta energy: -186.557 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2255.731923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.731923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.498673 (E_RNA) where: Base-Base interactions energy: -1574.659 where: short stacking energy: -668.180 Base-Backbone interact. energy: 8.964 local terms energy: -692.803757 where: bonds (distance) C4'-P energy: -124.419 bonds (distance) P-C4' energy: -140.035 flat angles C4'-P-C4' energy: -151.546 flat angles P-C4'-P energy: -101.228 tors. eta vs tors. theta energy: -175.576 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -2140.714658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.714658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.853297 (E_RNA) where: Base-Base interactions energy: -1437.873 where: short stacking energy: -617.079 Base-Backbone interact. energy: -2.394 local terms energy: -703.586943 where: bonds (distance) C4'-P energy: -137.526 bonds (distance) P-C4' energy: -140.091 flat angles C4'-P-C4' energy: -166.520 flat angles P-C4'-P energy: -94.505 tors. eta vs tors. theta energy: -164.945 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: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -2037.491187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.491187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.794945 (E_RNA) where: Base-Base interactions energy: -1383.911 where: short stacking energy: -589.719 Base-Backbone interact. energy: -1.594 local terms energy: -654.290524 where: bonds (distance) C4'-P energy: -113.042 bonds (distance) P-C4' energy: -130.986 flat angles C4'-P-C4' energy: -164.747 flat angles P-C4'-P energy: -80.644 tors. eta vs tors. theta energy: -164.871 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1955.200477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.200477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.786472 (E_RNA) where: Base-Base interactions energy: -1342.019 where: short stacking energy: -565.569 Base-Backbone interact. energy: -0.737 local terms energy: -616.030771 where: bonds (distance) C4'-P energy: -97.961 bonds (distance) P-C4' energy: -119.569 flat angles C4'-P-C4' energy: -164.336 flat angles P-C4'-P energy: -88.920 tors. eta vs tors. theta energy: -145.245 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: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1885.599294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.599294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.542536 (E_RNA) where: Base-Base interactions energy: -1334.058 where: short stacking energy: -522.348 Base-Backbone interact. energy: -0.806 local terms energy: -552.678091 where: bonds (distance) C4'-P energy: -110.757 bonds (distance) P-C4' energy: -114.283 flat angles C4'-P-C4' energy: -121.696 flat angles P-C4'-P energy: -75.512 tors. eta vs tors. theta energy: -130.430 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: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2904.338109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.338109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.769298 (E_RNA) where: Base-Base interactions energy: -2021.064 where: short stacking energy: -839.503 Base-Backbone interact. energy: -4.053 local terms energy: -880.651707 where: bonds (distance) C4'-P energy: -161.667 bonds (distance) P-C4' energy: -164.774 flat angles C4'-P-C4' energy: -193.332 flat angles P-C4'-P energy: -120.437 tors. eta vs tors. theta energy: -240.443 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2678.411880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.411880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.955493 (E_RNA) where: Base-Base interactions energy: -1863.658 where: short stacking energy: -803.000 Base-Backbone interact. energy: -3.097 local terms energy: -813.201265 where: bonds (distance) C4'-P energy: -142.251 bonds (distance) P-C4' energy: -142.581 flat angles C4'-P-C4' energy: -168.407 flat angles P-C4'-P energy: -131.338 tors. eta vs tors. theta energy: -228.623 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2600.518664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.518664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.214473 (E_RNA) where: Base-Base interactions energy: -1795.480 where: short stacking energy: -767.415 Base-Backbone interact. energy: -1.825 local terms energy: -804.910103 where: bonds (distance) C4'-P energy: -146.898 bonds (distance) P-C4' energy: -151.019 flat angles C4'-P-C4' energy: -169.887 flat angles P-C4'-P energy: -113.070 tors. eta vs tors. theta energy: -224.035 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2496.158727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.158727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.212401 (E_RNA) where: Base-Base interactions energy: -1685.100 where: short stacking energy: -727.508 Base-Backbone interact. energy: -1.058 local terms energy: -812.054140 where: bonds (distance) C4'-P energy: -140.669 bonds (distance) P-C4' energy: -160.101 flat angles C4'-P-C4' energy: -175.691 flat angles P-C4'-P energy: -117.869 tors. eta vs tors. theta energy: -217.725 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2395.862422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.862422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.688340 (E_RNA) where: Base-Base interactions energy: -1614.915 where: short stacking energy: -682.341 Base-Backbone interact. energy: 0.073 local terms energy: -782.846699 where: bonds (distance) C4'-P energy: -145.488 bonds (distance) P-C4' energy: -152.034 flat angles C4'-P-C4' energy: -176.486 flat angles P-C4'-P energy: -114.054 tors. eta vs tors. theta energy: -194.785 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -2249.304009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.304009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.795411 (E_RNA) where: Base-Base interactions energy: -1486.036 where: short stacking energy: -608.753 Base-Backbone interact. energy: -4.126 local terms energy: -761.633891 where: bonds (distance) C4'-P energy: -155.400 bonds (distance) P-C4' energy: -164.060 flat angles C4'-P-C4' energy: -159.263 flat angles P-C4'-P energy: -109.722 tors. eta vs tors. theta energy: -173.189 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -2111.306601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.306601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.783956 (E_RNA) where: Base-Base interactions energy: -1436.457 where: short stacking energy: -630.887 Base-Backbone interact. energy: -0.742 local terms energy: -676.584575 where: bonds (distance) C4'-P energy: -123.688 bonds (distance) P-C4' energy: -134.869 flat angles C4'-P-C4' energy: -151.842 flat angles P-C4'-P energy: -94.898 tors. eta vs tors. theta energy: -171.287 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -2040.569084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.569084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.219117 (E_RNA) where: Base-Base interactions energy: -1419.901 where: short stacking energy: -612.783 Base-Backbone interact. energy: 0.986 local terms energy: -624.304103 where: bonds (distance) C4'-P energy: -135.286 bonds (distance) P-C4' energy: -122.915 flat angles C4'-P-C4' energy: -139.528 flat angles P-C4'-P energy: -80.033 tors. eta vs tors. theta energy: -146.543 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1944.605544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.605544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.549845 (E_RNA) where: Base-Base interactions energy: -1307.769 where: short stacking energy: -542.779 Base-Backbone interact. energy: 3.395 local terms energy: -643.175296 where: bonds (distance) C4'-P energy: -135.806 bonds (distance) P-C4' energy: -137.095 flat angles C4'-P-C4' energy: -151.455 flat angles P-C4'-P energy: -84.588 tors. eta vs tors. theta energy: -134.230 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1856.105845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.105845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.457305 (E_RNA) where: Base-Base interactions energy: -1272.819 where: short stacking energy: -535.346 Base-Backbone interact. energy: -1.131 local terms energy: -585.507484 where: bonds (distance) C4'-P energy: -115.568 bonds (distance) P-C4' energy: -137.665 flat angles C4'-P-C4' energy: -146.212 flat angles P-C4'-P energy: -64.263 tors. eta vs tors. theta energy: -121.799 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2919.259815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.259815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.652398 (E_RNA) where: Base-Base interactions energy: -2057.876 where: short stacking energy: -840.108 Base-Backbone interact. energy: -0.855 local terms energy: -861.921011 where: bonds (distance) C4'-P energy: -144.632 bonds (distance) P-C4' energy: -163.774 flat angles C4'-P-C4' energy: -194.453 flat angles P-C4'-P energy: -115.998 tors. eta vs tors. theta energy: -243.063 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2655.112962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.112962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.195995 (E_RNA) where: Base-Base interactions energy: -1815.620 where: short stacking energy: -785.600 Base-Backbone interact. energy: -4.078 local terms energy: -837.498210 where: bonds (distance) C4'-P energy: -156.417 bonds (distance) P-C4' energy: -157.618 flat angles C4'-P-C4' energy: -181.741 flat angles P-C4'-P energy: -115.897 tors. eta vs tors. theta energy: -225.826 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2596.268970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.268970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.797975 (E_RNA) where: Base-Base interactions energy: -1789.269 where: short stacking energy: -778.829 Base-Backbone interact. energy: 0.836 local terms energy: -809.364478 where: bonds (distance) C4'-P energy: -144.021 bonds (distance) P-C4' energy: -160.507 flat angles C4'-P-C4' energy: -163.437 flat angles P-C4'-P energy: -106.927 tors. eta vs tors. theta energy: -234.473 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2494.682742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.682742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.374441 (E_RNA) where: Base-Base interactions energy: -1692.244 where: short stacking energy: -717.773 Base-Backbone interact. energy: -2.026 local terms energy: -803.104474 where: bonds (distance) C4'-P energy: -147.002 bonds (distance) P-C4' energy: -159.010 flat angles C4'-P-C4' energy: -175.283 flat angles P-C4'-P energy: -115.105 tors. eta vs tors. theta energy: -206.704 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2351.686248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.686248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.871687 (E_RNA) where: Base-Base interactions energy: -1599.908 where: short stacking energy: -703.329 Base-Backbone interact. energy: 0.177 local terms energy: -754.140871 where: bonds (distance) C4'-P energy: -137.976 bonds (distance) P-C4' energy: -149.581 flat angles C4'-P-C4' energy: -164.996 flat angles P-C4'-P energy: -94.958 tors. eta vs tors. theta energy: -206.630 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -2238.231812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.231812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.577666 (E_RNA) where: Base-Base interactions energy: -1535.845 where: short stacking energy: -675.573 Base-Backbone interact. energy: 5.098 local terms energy: -709.830912 where: bonds (distance) C4'-P energy: -131.601 bonds (distance) P-C4' energy: -144.443 flat angles C4'-P-C4' energy: -180.727 flat angles P-C4'-P energy: -84.022 tors. eta vs tors. theta energy: -169.037 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -2076.059027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.059027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.525215 (E_RNA) where: Base-Base interactions energy: -1378.250 where: short stacking energy: -588.787 Base-Backbone interact. energy: -1.936 local terms energy: -698.339741 where: bonds (distance) C4'-P energy: -130.445 bonds (distance) P-C4' energy: -139.616 flat angles C4'-P-C4' energy: -148.226 flat angles P-C4'-P energy: -119.785 tors. eta vs tors. theta energy: -160.268 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -2038.447288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.447288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.557764 (E_RNA) where: Base-Base interactions energy: -1376.669 where: short stacking energy: -593.472 Base-Backbone interact. energy: -1.752 local terms energy: -663.136453 where: bonds (distance) C4'-P energy: -130.617 bonds (distance) P-C4' energy: -119.333 flat angles C4'-P-C4' energy: -153.132 flat angles P-C4'-P energy: -88.854 tors. eta vs tors. theta energy: -171.200 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: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1942.736389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.736389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.195220 (E_RNA) where: Base-Base interactions energy: -1313.193 where: short stacking energy: -541.120 Base-Backbone interact. energy: -2.010 local terms energy: -630.992875 where: bonds (distance) C4'-P energy: -105.299 bonds (distance) P-C4' energy: -151.442 flat angles C4'-P-C4' energy: -158.210 flat angles P-C4'-P energy: -96.227 tors. eta vs tors. theta energy: -119.815 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: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1896.940407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.940407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.339166 (E_RNA) where: Base-Base interactions energy: -1329.725 where: short stacking energy: -543.917 Base-Backbone interact. energy: 4.829 local terms energy: -574.443070 where: bonds (distance) C4'-P energy: -107.054 bonds (distance) P-C4' energy: -120.059 flat angles C4'-P-C4' energy: -125.492 flat angles P-C4'-P energy: -80.841 tors. eta vs tors. theta energy: -140.998 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2907.559291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.559291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.385948 (E_RNA) where: Base-Base interactions energy: -2025.901 where: short stacking energy: -827.875 Base-Backbone interact. energy: -1.295 local terms energy: -881.190680 where: bonds (distance) C4'-P energy: -161.452 bonds (distance) P-C4' energy: -167.492 flat angles C4'-P-C4' energy: -189.102 flat angles P-C4'-P energy: -126.658 tors. eta vs tors. theta energy: -236.487 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2636.385592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.385592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.129971 (E_RNA) where: Base-Base interactions energy: -1806.830 where: short stacking energy: -763.517 Base-Backbone interact. energy: -0.427 local terms energy: -830.873584 where: bonds (distance) C4'-P energy: -159.243 bonds (distance) P-C4' energy: -171.314 flat angles C4'-P-C4' energy: -171.809 flat angles P-C4'-P energy: -111.545 tors. eta vs tors. theta energy: -216.962 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2598.711480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.711480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.433188 (E_RNA) where: Base-Base interactions energy: -1810.189 where: short stacking energy: -771.261 Base-Backbone interact. energy: 6.592 local terms energy: -798.836818 where: bonds (distance) C4'-P energy: -113.982 bonds (distance) P-C4' energy: -156.364 flat angles C4'-P-C4' energy: -171.634 flat angles P-C4'-P energy: -122.387 tors. eta vs tors. theta energy: -234.470 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2536.801702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.801702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.659997 (E_RNA) where: Base-Base interactions energy: -1769.005 where: short stacking energy: -760.254 Base-Backbone interact. energy: 3.614 local terms energy: -773.268976 where: bonds (distance) C4'-P energy: -136.563 bonds (distance) P-C4' energy: -140.854 flat angles C4'-P-C4' energy: -169.016 flat angles P-C4'-P energy: -114.188 tors. eta vs tors. theta energy: -212.648 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2336.408220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.408220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.298813 (E_RNA) where: Base-Base interactions energy: -1595.421 where: short stacking energy: -691.872 Base-Backbone interact. energy: 4.546 local terms energy: -747.424277 where: bonds (distance) C4'-P energy: -137.551 bonds (distance) P-C4' energy: -138.535 flat angles C4'-P-C4' energy: -169.801 flat angles P-C4'-P energy: -120.160 tors. eta vs tors. theta energy: -181.377 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: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2227.992338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.992338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.286751 (E_RNA) where: Base-Base interactions energy: -1509.199 where: short stacking energy: -632.239 Base-Backbone interact. energy: -3.954 local terms energy: -717.134562 where: bonds (distance) C4'-P energy: -131.124 bonds (distance) P-C4' energy: -133.300 flat angles C4'-P-C4' energy: -167.934 flat angles P-C4'-P energy: -106.827 tors. eta vs tors. theta energy: -177.950 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -2089.665757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.665757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.890332 (E_RNA) where: Base-Base interactions energy: -1413.988 where: short stacking energy: -614.522 Base-Backbone interact. energy: -0.973 local terms energy: -676.929329 where: bonds (distance) C4'-P energy: -137.953 bonds (distance) P-C4' energy: -113.407 flat angles C4'-P-C4' energy: -154.813 flat angles P-C4'-P energy: -103.501 tors. eta vs tors. theta energy: -167.255 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: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1990.819651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.819651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.158983 (E_RNA) where: Base-Base interactions energy: -1374.490 where: short stacking energy: -574.206 Base-Backbone interact. energy: 1.717 local terms energy: -621.385706 where: bonds (distance) C4'-P energy: -121.655 bonds (distance) P-C4' energy: -123.660 flat angles C4'-P-C4' energy: -144.650 flat angles P-C4'-P energy: -85.254 tors. eta vs tors. theta energy: -146.167 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1937.937545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.937545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.751012 (E_RNA) where: Base-Base interactions energy: -1286.928 where: short stacking energy: -547.928 Base-Backbone interact. energy: -1.976 local terms energy: -652.846933 where: bonds (distance) C4'-P energy: -104.283 bonds (distance) P-C4' energy: -144.196 flat angles C4'-P-C4' energy: -141.300 flat angles P-C4'-P energy: -108.085 tors. eta vs tors. theta energy: -154.984 Dist. restrs. and SS energy: 3.813 (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: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1908.475093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.475093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.270041 (E_RNA) where: Base-Base interactions energy: -1304.810 where: short stacking energy: -550.214 Base-Backbone interact. energy: -2.762 local terms energy: -605.698185 where: bonds (distance) C4'-P energy: -106.671 bonds (distance) P-C4' energy: -127.923 flat angles C4'-P-C4' energy: -138.744 flat angles P-C4'-P energy: -87.134 tors. eta vs tors. theta energy: -145.226 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2904.777604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.777604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.534543 (E_RNA) where: Base-Base interactions energy: -2032.620 where: short stacking energy: -798.893 Base-Backbone interact. energy: -2.359 local terms energy: -870.554950 where: bonds (distance) C4'-P energy: -175.449 bonds (distance) P-C4' energy: -157.088 flat angles C4'-P-C4' energy: -178.158 flat angles P-C4'-P energy: -125.540 tors. eta vs tors. theta energy: -234.320 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2672.463973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.463973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.390061 (E_RNA) where: Base-Base interactions energy: -1835.961 where: short stacking energy: -802.726 Base-Backbone interact. energy: -1.427 local terms energy: -838.001927 where: bonds (distance) C4'-P energy: -148.841 bonds (distance) P-C4' energy: -156.257 flat angles C4'-P-C4' energy: -169.389 flat angles P-C4'-P energy: -118.039 tors. eta vs tors. theta energy: -245.477 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: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2588.672461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.672461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.538221 (E_RNA) where: Base-Base interactions energy: -1781.264 where: short stacking energy: -736.266 Base-Backbone interact. energy: 1.721 local terms energy: -810.994893 where: bonds (distance) C4'-P energy: -153.000 bonds (distance) P-C4' energy: -143.986 flat angles C4'-P-C4' energy: -177.790 flat angles P-C4'-P energy: -119.473 tors. eta vs tors. theta energy: -216.746 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2509.546593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.546593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.907561 (E_RNA) where: Base-Base interactions energy: -1729.917 where: short stacking energy: -741.261 Base-Backbone interact. energy: -2.445 local terms energy: -778.545574 where: bonds (distance) C4'-P energy: -149.644 bonds (distance) P-C4' energy: -145.891 flat angles C4'-P-C4' energy: -152.277 flat angles P-C4'-P energy: -114.859 tors. eta vs tors. theta energy: -215.875 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2343.599888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.599888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.964709 (E_RNA) where: Base-Base interactions energy: -1573.405 where: short stacking energy: -694.037 Base-Backbone interact. energy: 4.610 local terms energy: -776.170106 where: bonds (distance) C4'-P energy: -140.241 bonds (distance) P-C4' energy: -158.391 flat angles C4'-P-C4' energy: -168.148 flat angles P-C4'-P energy: -106.361 tors. eta vs tors. theta energy: -203.029 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -2231.544044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.544044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.109316 (E_RNA) where: Base-Base interactions energy: -1533.042 where: short stacking energy: -636.470 Base-Backbone interact. energy: -1.799 local terms energy: -698.268071 where: bonds (distance) C4'-P energy: -130.429 bonds (distance) P-C4' energy: -152.963 flat angles C4'-P-C4' energy: -163.391 flat angles P-C4'-P energy: -95.559 tors. eta vs tors. theta energy: -155.926 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -2113.696179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.696179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.011754 (E_RNA) where: Base-Base interactions energy: -1428.246 where: short stacking energy: -620.867 Base-Backbone interact. energy: -0.094 local terms energy: -687.671568 where: bonds (distance) C4'-P energy: -144.225 bonds (distance) P-C4' energy: -129.644 flat angles C4'-P-C4' energy: -139.919 flat angles P-C4'-P energy: -104.047 tors. eta vs tors. theta energy: -169.837 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: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -2043.928082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.928082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.171252 (E_RNA) where: Base-Base interactions energy: -1377.222 where: short stacking energy: -594.562 Base-Backbone interact. energy: -1.689 local terms energy: -667.259599 where: bonds (distance) C4'-P energy: -126.270 bonds (distance) P-C4' energy: -146.523 flat angles C4'-P-C4' energy: -140.413 flat angles P-C4'-P energy: -90.535 tors. eta vs tors. theta energy: -163.518 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: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1936.420255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.420255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.031405 (E_RNA) where: Base-Base interactions energy: -1325.378 where: short stacking energy: -549.189 Base-Backbone interact. energy: -1.754 local terms energy: -613.900053 where: bonds (distance) C4'-P energy: -100.559 bonds (distance) P-C4' energy: -138.467 flat angles C4'-P-C4' energy: -146.513 flat angles P-C4'-P energy: -83.300 tors. eta vs tors. theta energy: -145.061 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1886.061579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.061579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.896255 (E_RNA) where: Base-Base interactions energy: -1276.957 where: short stacking energy: -517.594 Base-Backbone interact. energy: -2.207 local terms energy: -609.731644 where: bonds (distance) C4'-P energy: -144.316 bonds (distance) P-C4' energy: -123.930 flat angles C4'-P-C4' energy: -120.609 flat angles P-C4'-P energy: -81.094 tors. eta vs tors. theta energy: -139.782 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2879.929817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.929817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.152235 (E_RNA) where: Base-Base interactions energy: -2021.903 where: short stacking energy: -814.159 Base-Backbone interact. energy: -2.670 local terms energy: -856.579602 where: bonds (distance) C4'-P energy: -151.213 bonds (distance) P-C4' energy: -163.457 flat angles C4'-P-C4' energy: -191.234 flat angles P-C4'-P energy: -122.125 tors. eta vs tors. theta energy: -228.550 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2691.235814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.235814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.089411 (E_RNA) where: Base-Base interactions energy: -1840.851 where: short stacking energy: -785.393 Base-Backbone interact. energy: 1.124 local terms energy: -853.361917 where: bonds (distance) C4'-P energy: -154.216 bonds (distance) P-C4' energy: -165.279 flat angles C4'-P-C4' energy: -178.738 flat angles P-C4'-P energy: -120.835 tors. eta vs tors. theta energy: -234.293 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: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2583.273501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.273501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.187750 (E_RNA) where: Base-Base interactions energy: -1765.689 where: short stacking energy: -775.561 Base-Backbone interact. energy: 0.150 local terms energy: -819.648985 where: bonds (distance) C4'-P energy: -142.772 bonds (distance) P-C4' energy: -149.364 flat angles C4'-P-C4' energy: -182.251 flat angles P-C4'-P energy: -128.933 tors. eta vs tors. theta energy: -216.328 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2494.085019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.085019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.594542 (E_RNA) where: Base-Base interactions energy: -1694.813 where: short stacking energy: -742.869 Base-Backbone interact. energy: 1.275 local terms energy: -803.055722 where: bonds (distance) C4'-P energy: -162.927 bonds (distance) P-C4' energy: -145.975 flat angles C4'-P-C4' energy: -176.886 flat angles P-C4'-P energy: -103.085 tors. eta vs tors. theta energy: -214.183 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: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2296.954975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.954975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.245146 (E_RNA) where: Base-Base interactions energy: -1571.494 where: short stacking energy: -707.950 Base-Backbone interact. energy: 0.379 local terms energy: -727.129953 where: bonds (distance) C4'-P energy: -126.957 bonds (distance) P-C4' energy: -126.286 flat angles C4'-P-C4' energy: -168.845 flat angles P-C4'-P energy: -101.006 tors. eta vs tors. theta energy: -204.036 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2302.015930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.015930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.931306 (E_RNA) where: Base-Base interactions energy: -1568.793 where: short stacking energy: -666.786 Base-Backbone interact. energy: 5.840 local terms energy: -741.978910 where: bonds (distance) C4'-P energy: -135.367 bonds (distance) P-C4' energy: -159.474 flat angles C4'-P-C4' energy: -160.551 flat angles P-C4'-P energy: -102.049 tors. eta vs tors. theta energy: -184.539 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -2100.681931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.681931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.999239 (E_RNA) where: Base-Base interactions energy: -1418.907 where: short stacking energy: -594.357 Base-Backbone interact. energy: 4.006 local terms energy: -687.098666 where: bonds (distance) C4'-P energy: -138.983 bonds (distance) P-C4' energy: -136.121 flat angles C4'-P-C4' energy: -150.518 flat angles P-C4'-P energy: -95.541 tors. eta vs tors. theta energy: -165.936 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -2027.047252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.047252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.800284 (E_RNA) where: Base-Base interactions energy: -1374.776 where: short stacking energy: -601.492 Base-Backbone interact. energy: -0.208 local terms energy: -654.816415 where: bonds (distance) C4'-P energy: -120.690 bonds (distance) P-C4' energy: -140.290 flat angles C4'-P-C4' energy: -142.611 flat angles P-C4'-P energy: -90.507 tors. eta vs tors. theta energy: -160.718 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1912.470727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.470727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.765801 (E_RNA) where: Base-Base interactions energy: -1272.230 where: short stacking energy: -526.309 Base-Backbone interact. energy: -1.880 local terms energy: -640.656214 where: bonds (distance) C4'-P energy: -145.285 bonds (distance) P-C4' energy: -115.532 flat angles C4'-P-C4' energy: -145.375 flat angles P-C4'-P energy: -102.763 tors. eta vs tors. theta energy: -131.700 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: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1884.580216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.580216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.182222 (E_RNA) where: Base-Base interactions energy: -1294.281 where: short stacking energy: -539.010 Base-Backbone interact. energy: -2.267 local terms energy: -592.633722 where: bonds (distance) C4'-P energy: -111.743 bonds (distance) P-C4' energy: -127.137 flat angles C4'-P-C4' energy: -138.270 flat angles P-C4'-P energy: -80.428 tors. eta vs tors. theta energy: -135.055 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: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2886.256306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.256306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.798876 (E_RNA) where: Base-Base interactions energy: -2020.728 where: short stacking energy: -827.980 Base-Backbone interact. energy: -5.674 local terms energy: -861.397195 where: bonds (distance) C4'-P energy: -151.547 bonds (distance) P-C4' energy: -164.132 flat angles C4'-P-C4' energy: -192.666 flat angles P-C4'-P energy: -122.016 tors. eta vs tors. theta energy: -231.037 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2671.032179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.032179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.751851 (E_RNA) where: Base-Base interactions energy: -1825.409 where: short stacking energy: -779.071 Base-Backbone interact. energy: 2.168 local terms energy: -850.511133 where: bonds (distance) C4'-P energy: -153.730 bonds (distance) P-C4' energy: -170.146 flat angles C4'-P-C4' energy: -168.337 flat angles P-C4'-P energy: -125.014 tors. eta vs tors. theta energy: -233.285 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: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2599.130570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.130570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.907962 (E_RNA) where: Base-Base interactions energy: -1776.015 where: short stacking energy: -748.202 Base-Backbone interact. energy: -1.340 local terms energy: -824.552680 where: bonds (distance) C4'-P energy: -144.477 bonds (distance) P-C4' energy: -166.815 flat angles C4'-P-C4' energy: -182.823 flat angles P-C4'-P energy: -113.613 tors. eta vs tors. theta energy: -216.825 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2553.805071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.805071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.255708 (E_RNA) where: Base-Base interactions energy: -1723.579 where: short stacking energy: -737.102 Base-Backbone interact. energy: 3.256 local terms energy: -835.931927 where: bonds (distance) C4'-P energy: -151.771 bonds (distance) P-C4' energy: -171.419 flat angles C4'-P-C4' energy: -175.238 flat angles P-C4'-P energy: -117.635 tors. eta vs tors. theta energy: -219.869 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2305.467838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.467838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.828411 (E_RNA) where: Base-Base interactions energy: -1601.990 where: short stacking energy: -689.658 Base-Backbone interact. energy: -2.331 local terms energy: -704.506701 where: bonds (distance) C4'-P energy: -109.012 bonds (distance) P-C4' energy: -138.169 flat angles C4'-P-C4' energy: -165.929 flat angles P-C4'-P energy: -102.618 tors. eta vs tors. theta energy: -188.779 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: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -2267.774920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.774920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.113343 (E_RNA) where: Base-Base interactions energy: -1523.213 where: short stacking energy: -669.734 Base-Backbone interact. energy: -0.512 local terms energy: -746.388551 where: bonds (distance) C4'-P energy: -148.562 bonds (distance) P-C4' energy: -144.589 flat angles C4'-P-C4' energy: -167.281 flat angles P-C4'-P energy: -97.157 tors. eta vs tors. theta energy: -188.798 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: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -2058.121480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.121480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.367283 (E_RNA) where: Base-Base interactions energy: -1374.865 where: short stacking energy: -588.309 Base-Backbone interact. energy: 0.849 local terms energy: -687.351314 where: bonds (distance) C4'-P energy: -133.860 bonds (distance) P-C4' energy: -139.157 flat angles C4'-P-C4' energy: -152.874 flat angles P-C4'-P energy: -102.073 tors. eta vs tors. theta energy: -159.388 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -2026.791486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.791486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.968692 (E_RNA) where: Base-Base interactions energy: -1342.621 where: short stacking energy: -569.838 Base-Backbone interact. energy: 1.646 local terms energy: -688.993844 where: bonds (distance) C4'-P energy: -147.828 bonds (distance) P-C4' energy: -148.292 flat angles C4'-P-C4' energy: -144.501 flat angles P-C4'-P energy: -85.145 tors. eta vs tors. theta energy: -163.228 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1943.666015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.666015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.386793 (E_RNA) where: Base-Base interactions energy: -1300.036 where: short stacking energy: -544.538 Base-Backbone interact. energy: -0.375 local terms energy: -646.975626 where: bonds (distance) C4'-P energy: -146.306 bonds (distance) P-C4' energy: -110.633 flat angles C4'-P-C4' energy: -154.290 flat angles P-C4'-P energy: -98.534 tors. eta vs tors. theta energy: -137.212 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: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1844.021330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.021330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.716471 (E_RNA) where: Base-Base interactions energy: -1251.070 where: short stacking energy: -523.006 Base-Backbone interact. energy: 0.741 local terms energy: -599.388082 where: bonds (distance) C4'-P energy: -126.250 bonds (distance) P-C4' energy: -134.022 flat angles C4'-P-C4' energy: -126.631 flat angles P-C4'-P energy: -90.555 tors. eta vs tors. theta energy: -121.930 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: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2909.505326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.505326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.178048 (E_RNA) where: Base-Base interactions energy: -2056.079 where: short stacking energy: -817.817 Base-Backbone interact. energy: -3.350 local terms energy: -851.748541 where: bonds (distance) C4'-P energy: -166.270 bonds (distance) P-C4' energy: -151.361 flat angles C4'-P-C4' energy: -177.230 flat angles P-C4'-P energy: -122.247 tors. eta vs tors. theta energy: -234.641 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2659.988098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.988098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.568717 (E_RNA) where: Base-Base interactions energy: -1828.037 where: short stacking energy: -778.943 Base-Backbone interact. energy: -2.313 local terms energy: -832.218928 where: bonds (distance) C4'-P energy: -146.068 bonds (distance) P-C4' energy: -159.567 flat angles C4'-P-C4' energy: -173.098 flat angles P-C4'-P energy: -120.893 tors. eta vs tors. theta energy: -232.594 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2582.226012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.226012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.283528 (E_RNA) where: Base-Base interactions energy: -1762.228 where: short stacking energy: -769.992 Base-Backbone interact. energy: 1.450 local terms energy: -826.504861 where: bonds (distance) C4'-P energy: -161.452 bonds (distance) P-C4' energy: -148.822 flat angles C4'-P-C4' energy: -181.330 flat angles P-C4'-P energy: -116.301 tors. eta vs tors. theta energy: -218.599 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2497.079190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.079190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.090971 (E_RNA) where: Base-Base interactions energy: -1705.647 where: short stacking energy: -717.927 Base-Backbone interact. energy: 1.914 local terms energy: -795.357660 where: bonds (distance) C4'-P energy: -140.444 bonds (distance) P-C4' energy: -164.556 flat angles C4'-P-C4' energy: -182.680 flat angles P-C4'-P energy: -122.647 tors. eta vs tors. theta energy: -185.031 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -2364.108767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.108767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.667058 (E_RNA) where: Base-Base interactions energy: -1610.820 where: short stacking energy: -655.078 Base-Backbone interact. energy: -1.941 local terms energy: -754.905912 where: bonds (distance) C4'-P energy: -140.876 bonds (distance) P-C4' energy: -146.652 flat angles C4'-P-C4' energy: -165.696 flat angles P-C4'-P energy: -120.436 tors. eta vs tors. theta energy: -181.247 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2205.055770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.055770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.590968 (E_RNA) where: Base-Base interactions energy: -1474.380 where: short stacking energy: -627.769 Base-Backbone interact. energy: 6.545 local terms energy: -738.755940 where: bonds (distance) C4'-P energy: -134.532 bonds (distance) P-C4' energy: -165.679 flat angles C4'-P-C4' energy: -166.885 flat angles P-C4'-P energy: -113.244 tors. eta vs tors. theta energy: -158.416 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -2085.451036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.451036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.959029 (E_RNA) where: Base-Base interactions energy: -1397.479 where: short stacking energy: -602.164 Base-Backbone interact. energy: 3.105 local terms energy: -696.585184 where: bonds (distance) C4'-P energy: -138.537 bonds (distance) P-C4' energy: -166.771 flat angles C4'-P-C4' energy: -152.454 flat angles P-C4'-P energy: -78.873 tors. eta vs tors. theta energy: -159.950 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1998.540771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.540771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.795655 (E_RNA) where: Base-Base interactions energy: -1350.638 where: short stacking energy: -573.644 Base-Backbone interact. energy: -1.499 local terms energy: -648.658840 where: bonds (distance) C4'-P energy: -123.950 bonds (distance) P-C4' energy: -126.848 flat angles C4'-P-C4' energy: -152.882 flat angles P-C4'-P energy: -90.350 tors. eta vs tors. theta energy: -154.628 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1868.528402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.528402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.686121 (E_RNA) where: Base-Base interactions energy: -1232.692 where: short stacking energy: -533.759 Base-Backbone interact. energy: 0.704 local terms energy: -640.697748 where: bonds (distance) C4'-P energy: -140.903 bonds (distance) P-C4' energy: -124.637 flat angles C4'-P-C4' energy: -153.702 flat angles P-C4'-P energy: -84.103 tors. eta vs tors. theta energy: -137.353 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1893.579278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.579278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.265415 (E_RNA) where: Base-Base interactions energy: -1281.728 where: short stacking energy: -543.837 Base-Backbone interact. energy: -2.069 local terms energy: -613.468345 where: bonds (distance) C4'-P energy: -125.729 bonds (distance) P-C4' energy: -113.582 flat angles C4'-P-C4' energy: -144.043 flat angles P-C4'-P energy: -82.882 tors. eta vs tors. theta energy: -147.232 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: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2836.272134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.272134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.378909 (E_RNA) where: Base-Base interactions energy: -1986.917 where: short stacking energy: -818.567 Base-Backbone interact. energy: 0.681 local terms energy: -852.142715 where: bonds (distance) C4'-P energy: -152.924 bonds (distance) P-C4' energy: -163.783 flat angles C4'-P-C4' energy: -187.008 flat angles P-C4'-P energy: -125.472 tors. eta vs tors. theta energy: -222.956 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2717.674515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.674515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.354910 (E_RNA) where: Base-Base interactions energy: -1855.459 where: short stacking energy: -818.597 Base-Backbone interact. energy: 1.674 local terms energy: -866.569182 where: bonds (distance) C4'-P energy: -162.437 bonds (distance) P-C4' energy: -156.495 flat angles C4'-P-C4' energy: -181.600 flat angles P-C4'-P energy: -126.213 tors. eta vs tors. theta energy: -239.824 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: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2580.982231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.982231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.669969 (E_RNA) where: Base-Base interactions energy: -1787.592 where: short stacking energy: -781.973 Base-Backbone interact. energy: 3.499 local terms energy: -800.576974 where: bonds (distance) C4'-P energy: -151.134 bonds (distance) P-C4' energy: -153.978 flat angles C4'-P-C4' energy: -171.078 flat angles P-C4'-P energy: -118.532 tors. eta vs tors. theta energy: -205.855 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2465.565877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.565877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.864271 (E_RNA) where: Base-Base interactions energy: -1689.818 where: short stacking energy: -720.425 Base-Backbone interact. energy: 1.335 local terms energy: -779.381190 where: bonds (distance) C4'-P energy: -140.821 bonds (distance) P-C4' energy: -152.269 flat angles C4'-P-C4' energy: -174.837 flat angles P-C4'-P energy: -118.926 tors. eta vs tors. theta energy: -192.528 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2340.073308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.073308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.854429 (E_RNA) where: Base-Base interactions energy: -1600.486 where: short stacking energy: -686.145 Base-Backbone interact. energy: -4.117 local terms energy: -738.251514 where: bonds (distance) C4'-P energy: -145.959 bonds (distance) P-C4' energy: -135.018 flat angles C4'-P-C4' energy: -160.899 flat angles P-C4'-P energy: -115.090 tors. eta vs tors. theta energy: -181.286 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -2236.821844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.821844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.272231 (E_RNA) where: Base-Base interactions energy: -1516.409 where: short stacking energy: -666.483 Base-Backbone interact. energy: 5.909 local terms energy: -728.771953 where: bonds (distance) C4'-P energy: -125.616 bonds (distance) P-C4' energy: -148.452 flat angles C4'-P-C4' energy: -156.778 flat angles P-C4'-P energy: -111.642 tors. eta vs tors. theta energy: -186.285 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -2093.420955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.420955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.096833 (E_RNA) where: Base-Base interactions energy: -1434.283 where: short stacking energy: -617.500 Base-Backbone interact. energy: -2.865 local terms energy: -657.949375 where: bonds (distance) C4'-P energy: -130.865 bonds (distance) P-C4' energy: -137.985 flat angles C4'-P-C4' energy: -160.152 flat angles P-C4'-P energy: -94.814 tors. eta vs tors. theta energy: -134.133 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: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -2022.033622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.033622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.016593 (E_RNA) where: Base-Base interactions energy: -1359.242 where: short stacking energy: -571.229 Base-Backbone interact. energy: 3.601 local terms energy: -668.375372 where: bonds (distance) C4'-P energy: -123.090 bonds (distance) P-C4' energy: -149.569 flat angles C4'-P-C4' energy: -152.620 flat angles P-C4'-P energy: -94.275 tors. eta vs tors. theta energy: -148.821 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1918.309191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.309191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.671758 (E_RNA) where: Base-Base interactions energy: -1295.342 where: short stacking energy: -545.426 Base-Backbone interact. energy: -1.378 local terms energy: -624.951542 where: bonds (distance) C4'-P energy: -130.322 bonds (distance) P-C4' energy: -129.384 flat angles C4'-P-C4' energy: -125.105 flat angles P-C4'-P energy: -99.893 tors. eta vs tors. theta energy: -140.248 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1901.266046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.266046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.538048 (E_RNA) where: Base-Base interactions energy: -1292.150 where: short stacking energy: -530.347 Base-Backbone interact. energy: -3.750 local terms energy: -607.637330 where: bonds (distance) C4'-P energy: -127.640 bonds (distance) P-C4' energy: -135.582 flat angles C4'-P-C4' energy: -136.639 flat angles P-C4'-P energy: -79.264 tors. eta vs tors. theta energy: -128.513 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2859.338979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.338979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.395728 (E_RNA) where: Base-Base interactions energy: -1991.394 where: short stacking energy: -836.689 Base-Backbone interact. energy: 8.435 local terms energy: -877.436922 where: bonds (distance) C4'-P energy: -157.890 bonds (distance) P-C4' energy: -169.532 flat angles C4'-P-C4' energy: -183.814 flat angles P-C4'-P energy: -123.620 tors. eta vs tors. theta energy: -242.581 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2719.320188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.320188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.068434 (E_RNA) where: Base-Base interactions energy: -1852.672 where: short stacking energy: -814.985 Base-Backbone interact. energy: -1.226 local terms energy: -869.171144 where: bonds (distance) C4'-P energy: -153.581 bonds (distance) P-C4' energy: -155.389 flat angles C4'-P-C4' energy: -192.718 flat angles P-C4'-P energy: -120.193 tors. eta vs tors. theta energy: -247.289 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2589.265649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.265649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.657757 (E_RNA) where: Base-Base interactions energy: -1778.690 where: short stacking energy: -762.173 Base-Backbone interact. energy: -3.665 local terms energy: -808.302808 where: bonds (distance) C4'-P energy: -130.916 bonds (distance) P-C4' energy: -151.939 flat angles C4'-P-C4' energy: -182.889 flat angles P-C4'-P energy: -112.212 tors. eta vs tors. theta energy: -230.348 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2485.969433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.969433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.423633 (E_RNA) where: Base-Base interactions energy: -1693.371 where: short stacking energy: -709.254 Base-Backbone interact. energy: -2.344 local terms energy: -791.708919 where: bonds (distance) C4'-P energy: -129.592 bonds (distance) P-C4' energy: -163.904 flat angles C4'-P-C4' energy: -165.157 flat angles P-C4'-P energy: -120.146 tors. eta vs tors. theta energy: -212.910 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -2301.575575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.575575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.005454 (E_RNA) where: Base-Base interactions energy: -1577.740 where: short stacking energy: -678.962 Base-Backbone interact. energy: -0.767 local terms energy: -725.497920 where: bonds (distance) C4'-P energy: -130.017 bonds (distance) P-C4' energy: -139.398 flat angles C4'-P-C4' energy: -169.266 flat angles P-C4'-P energy: -110.502 tors. eta vs tors. theta energy: -176.315 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2257.555498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.555498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.123219 (E_RNA) where: Base-Base interactions energy: -1514.545 where: short stacking energy: -647.601 Base-Backbone interact. energy: 8.047 local terms energy: -753.624888 where: bonds (distance) C4'-P energy: -131.370 bonds (distance) P-C4' energy: -151.109 flat angles C4'-P-C4' energy: -171.606 flat angles P-C4'-P energy: -114.533 tors. eta vs tors. theta energy: -185.007 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -2071.158234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.158234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.186757 (E_RNA) where: Base-Base interactions energy: -1373.350 where: short stacking energy: -585.972 Base-Backbone interact. energy: -1.469 local terms energy: -698.367544 where: bonds (distance) C4'-P energy: -154.494 bonds (distance) P-C4' energy: -142.381 flat angles C4'-P-C4' energy: -166.532 flat angles P-C4'-P energy: -87.559 tors. eta vs tors. theta energy: -147.401 Dist. restrs. and SS energy: 2.029 (S_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: 96 Temperature: 1.250000 Total energy: -2027.423058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.423058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.568540 (E_RNA) where: Base-Base interactions energy: -1402.532 where: short stacking energy: -590.988 Base-Backbone interact. energy: 2.227 local terms energy: -629.263246 where: bonds (distance) C4'-P energy: -118.374 bonds (distance) P-C4' energy: -134.983 flat angles C4'-P-C4' energy: -136.173 flat angles P-C4'-P energy: -81.631 tors. eta vs tors. theta energy: -158.102 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: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1891.481351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.481351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.971188 (E_RNA) where: Base-Base interactions energy: -1253.469 where: short stacking energy: -538.575 Base-Backbone interact. energy: -1.719 local terms energy: -638.782912 where: bonds (distance) C4'-P energy: -120.558 bonds (distance) P-C4' energy: -124.557 flat angles C4'-P-C4' energy: -157.772 flat angles P-C4'-P energy: -79.401 tors. eta vs tors. theta energy: -156.495 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1911.262292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.262292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.552359 (E_RNA) where: Base-Base interactions energy: -1314.595 where: short stacking energy: -545.888 Base-Backbone interact. energy: -0.323 local terms energy: -599.633931 where: bonds (distance) C4'-P energy: -105.756 bonds (distance) P-C4' energy: -129.694 flat angles C4'-P-C4' energy: -137.414 flat angles P-C4'-P energy: -96.926 tors. eta vs tors. theta energy: -129.844 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2853.795630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.795630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.800429 (E_RNA) where: Base-Base interactions energy: -1967.687 where: short stacking energy: -841.445 Base-Backbone interact. energy: 2.951 local terms energy: -891.064363 where: bonds (distance) C4'-P energy: -152.117 bonds (distance) P-C4' energy: -170.355 flat angles C4'-P-C4' energy: -201.355 flat angles P-C4'-P energy: -120.898 tors. eta vs tors. theta energy: -246.340 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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2713.953731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.953731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.834029 (E_RNA) where: Base-Base interactions energy: -1844.667 where: short stacking energy: -790.900 Base-Backbone interact. energy: -4.605 local terms energy: -866.561988 where: bonds (distance) C4'-P energy: -150.132 bonds (distance) P-C4' energy: -167.850 flat angles C4'-P-C4' energy: -189.662 flat angles P-C4'-P energy: -124.900 tors. eta vs tors. theta energy: -234.017 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2563.093564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.093564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.134223 (E_RNA) where: Base-Base interactions energy: -1786.324 where: short stacking energy: -748.633 Base-Backbone interact. energy: -3.163 local terms energy: -775.646325 where: bonds (distance) C4'-P energy: -132.134 bonds (distance) P-C4' energy: -157.972 flat angles C4'-P-C4' energy: -171.529 flat angles P-C4'-P energy: -104.322 tors. eta vs tors. theta energy: -209.689 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: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2538.727800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.727800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.518283 (E_RNA) where: Base-Base interactions energy: -1741.262 where: short stacking energy: -745.784 Base-Backbone interact. energy: -1.439 local terms energy: -797.816706 where: bonds (distance) C4'-P energy: -141.959 bonds (distance) P-C4' energy: -161.856 flat angles C4'-P-C4' energy: -174.806 flat angles P-C4'-P energy: -107.990 tors. eta vs tors. theta energy: -211.207 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2357.946973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.946973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.732191 (E_RNA) where: Base-Base interactions energy: -1608.523 where: short stacking energy: -692.749 Base-Backbone interact. energy: 5.385 local terms energy: -757.594053 where: bonds (distance) C4'-P energy: -144.548 bonds (distance) P-C4' energy: -135.013 flat angles C4'-P-C4' energy: -170.390 flat angles P-C4'-P energy: -110.040 tors. eta vs tors. theta energy: -197.603 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: 97 Temperature: 1.150000 Total energy: -2228.560573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.560573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.602192 (E_RNA) where: Base-Base interactions energy: -1510.177 where: short stacking energy: -636.331 Base-Backbone interact. energy: 2.012 local terms energy: -723.436547 where: bonds (distance) C4'-P energy: -131.676 bonds (distance) P-C4' energy: -144.770 flat angles C4'-P-C4' energy: -166.311 flat angles P-C4'-P energy: -110.813 tors. eta vs tors. theta energy: -169.866 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -2117.815000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.815000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.750307 (E_RNA) where: Base-Base interactions energy: -1432.786 where: short stacking energy: -623.001 Base-Backbone interact. energy: -3.346 local terms energy: -683.618269 where: bonds (distance) C4'-P energy: -132.022 bonds (distance) P-C4' energy: -129.085 flat angles C4'-P-C4' energy: -144.942 flat angles P-C4'-P energy: -105.227 tors. eta vs tors. theta energy: -172.343 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -2041.738443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.738443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.648386 (E_RNA) where: Base-Base interactions energy: -1360.345 where: short stacking energy: -574.122 Base-Backbone interact. energy: 0.834 local terms energy: -686.137150 where: bonds (distance) C4'-P energy: -135.622 bonds (distance) P-C4' energy: -125.157 flat angles C4'-P-C4' energy: -163.186 flat angles P-C4'-P energy: -92.423 tors. eta vs tors. theta energy: -169.749 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1939.737864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.737864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.097345 (E_RNA) where: Base-Base interactions energy: -1316.436 where: short stacking energy: -564.368 Base-Backbone interact. energy: 2.402 local terms energy: -629.064029 where: bonds (distance) C4'-P energy: -113.253 bonds (distance) P-C4' energy: -141.331 flat angles C4'-P-C4' energy: -159.568 flat angles P-C4'-P energy: -86.467 tors. eta vs tors. theta energy: -128.445 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: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1824.379490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.379490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.454003 (E_RNA) where: Base-Base interactions energy: -1283.566 where: short stacking energy: -527.311 Base-Backbone interact. energy: -2.721 local terms energy: -541.166104 where: bonds (distance) C4'-P energy: -98.986 bonds (distance) P-C4' energy: -119.905 flat angles C4'-P-C4' energy: -122.611 flat angles P-C4'-P energy: -88.862 tors. eta vs tors. theta energy: -110.802 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2870.776283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.776283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.233827 (E_RNA) where: Base-Base interactions energy: -2020.426 where: short stacking energy: -819.897 Base-Backbone interact. energy: 1.116 local terms energy: -852.923763 where: bonds (distance) C4'-P energy: -152.781 bonds (distance) P-C4' energy: -158.487 flat angles C4'-P-C4' energy: -174.890 flat angles P-C4'-P energy: -126.216 tors. eta vs tors. theta energy: -240.550 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2732.922135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.922135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.275840 (E_RNA) where: Base-Base interactions energy: -1866.318 where: short stacking energy: -813.785 Base-Backbone interact. energy: -5.951 local terms energy: -862.006545 where: bonds (distance) C4'-P energy: -166.919 bonds (distance) P-C4' energy: -154.095 flat angles C4'-P-C4' energy: -164.847 flat angles P-C4'-P energy: -136.211 tors. eta vs tors. theta energy: -239.935 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2609.606075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.606075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.447898 (E_RNA) where: Base-Base interactions energy: -1808.743 where: short stacking energy: -761.878 Base-Backbone interact. energy: -3.014 local terms energy: -799.690623 where: bonds (distance) C4'-P energy: -141.494 bonds (distance) P-C4' energy: -148.695 flat angles C4'-P-C4' energy: -175.268 flat angles P-C4'-P energy: -117.184 tors. eta vs tors. theta energy: -217.050 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2467.890794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.890794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.272465 (E_RNA) where: Base-Base interactions energy: -1689.726 where: short stacking energy: -685.681 Base-Backbone interact. energy: 0.017 local terms energy: -779.563516 where: bonds (distance) C4'-P energy: -159.431 bonds (distance) P-C4' energy: -146.329 flat angles C4'-P-C4' energy: -168.641 flat angles P-C4'-P energy: -104.744 tors. eta vs tors. theta energy: -200.418 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -2346.508257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.508257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.453360 (E_RNA) where: Base-Base interactions energy: -1606.765 where: short stacking energy: -673.447 Base-Backbone interact. energy: -0.919 local terms energy: -740.770265 where: bonds (distance) C4'-P energy: -137.932 bonds (distance) P-C4' energy: -149.847 flat angles C4'-P-C4' energy: -161.699 flat angles P-C4'-P energy: -112.711 tors. eta vs tors. theta energy: -178.582 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -2227.578769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.578769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.042704 (E_RNA) where: Base-Base interactions energy: -1533.091 where: short stacking energy: -642.002 Base-Backbone interact. energy: 2.255 local terms energy: -698.206856 where: bonds (distance) C4'-P energy: -128.361 bonds (distance) P-C4' energy: -154.025 flat angles C4'-P-C4' energy: -164.883 flat angles P-C4'-P energy: -80.586 tors. eta vs tors. theta energy: -170.352 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -2078.315937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.315937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.387582 (E_RNA) where: Base-Base interactions energy: -1399.644 where: short stacking energy: -617.584 Base-Backbone interact. energy: 4.191 local terms energy: -685.933856 where: bonds (distance) C4'-P energy: -138.077 bonds (distance) P-C4' energy: -156.294 flat angles C4'-P-C4' energy: -141.953 flat angles P-C4'-P energy: -91.664 tors. eta vs tors. theta energy: -157.945 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -2026.541610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.541610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.879555 (E_RNA) where: Base-Base interactions energy: -1367.518 where: short stacking energy: -606.486 Base-Backbone interact. energy: -4.492 local terms energy: -657.870144 where: bonds (distance) C4'-P energy: -135.109 bonds (distance) P-C4' energy: -128.455 flat angles C4'-P-C4' energy: -145.613 flat angles P-C4'-P energy: -101.821 tors. eta vs tors. theta energy: -146.871 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: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1950.680723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.680723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.187048 (E_RNA) where: Base-Base interactions energy: -1343.094 where: short stacking energy: -594.070 Base-Backbone interact. energy: -2.062 local terms energy: -608.031774 where: bonds (distance) C4'-P energy: -127.593 bonds (distance) P-C4' energy: -101.533 flat angles C4'-P-C4' energy: -163.338 flat angles P-C4'-P energy: -80.109 tors. eta vs tors. theta energy: -135.459 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1927.644665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.644665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.141222 (E_RNA) where: Base-Base interactions energy: -1316.575 where: short stacking energy: -546.259 Base-Backbone interact. energy: 3.311 local terms energy: -616.877923 where: bonds (distance) C4'-P energy: -124.092 bonds (distance) P-C4' energy: -129.703 flat angles C4'-P-C4' energy: -129.336 flat angles P-C4'-P energy: -92.872 tors. eta vs tors. theta energy: -140.876 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2897.804817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.804817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.377676 (E_RNA) where: Base-Base interactions energy: -2025.510 where: short stacking energy: -854.285 Base-Backbone interact. energy: 3.526 local terms energy: -877.394426 where: bonds (distance) C4'-P energy: -167.894 bonds (distance) P-C4' energy: -155.719 flat angles C4'-P-C4' energy: -181.251 flat angles P-C4'-P energy: -121.897 tors. eta vs tors. theta energy: -250.634 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2760.903945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.903945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.302235 (E_RNA) where: Base-Base interactions energy: -1898.052 where: short stacking energy: -831.757 Base-Backbone interact. energy: 1.819 local terms energy: -866.069350 where: bonds (distance) C4'-P energy: -154.389 bonds (distance) P-C4' energy: -155.483 flat angles C4'-P-C4' energy: -187.682 flat angles P-C4'-P energy: -121.194 tors. eta vs tors. theta energy: -247.321 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2597.677247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.677247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.055225 (E_RNA) where: Base-Base interactions energy: -1769.499 where: short stacking energy: -747.199 Base-Backbone interact. energy: -0.990 local terms energy: -828.566797 where: bonds (distance) C4'-P energy: -155.017 bonds (distance) P-C4' energy: -170.197 flat angles C4'-P-C4' energy: -174.686 flat angles P-C4'-P energy: -105.102 tors. eta vs tors. theta energy: -223.565 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: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2511.050653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.050653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.617380 (E_RNA) where: Base-Base interactions energy: -1711.718 where: short stacking energy: -725.188 Base-Backbone interact. energy: 2.127 local terms energy: -803.026593 where: bonds (distance) C4'-P energy: -143.963 bonds (distance) P-C4' energy: -153.052 flat angles C4'-P-C4' energy: -180.281 flat angles P-C4'-P energy: -119.946 tors. eta vs tors. theta energy: -205.785 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -2336.802559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.802559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.731028 (E_RNA) where: Base-Base interactions energy: -1608.587 where: short stacking energy: -708.341 Base-Backbone interact. energy: -1.224 local terms energy: -728.920478 where: bonds (distance) C4'-P energy: -129.165 bonds (distance) P-C4' energy: -133.025 flat angles C4'-P-C4' energy: -156.012 flat angles P-C4'-P energy: -105.671 tors. eta vs tors. theta energy: -205.047 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -2249.498846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.498846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.802687 (E_RNA) where: Base-Base interactions energy: -1512.203 where: short stacking energy: -631.582 Base-Backbone interact. energy: 0.671 local terms energy: -739.269785 where: bonds (distance) C4'-P energy: -141.287 bonds (distance) P-C4' energy: -141.409 flat angles C4'-P-C4' energy: -166.397 flat angles P-C4'-P energy: -109.317 tors. eta vs tors. theta energy: -180.860 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -2106.024477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.024477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.193496 (E_RNA) where: Base-Base interactions energy: -1420.478 where: short stacking energy: -610.043 Base-Backbone interact. energy: -2.807 local terms energy: -685.908246 where: bonds (distance) C4'-P energy: -120.617 bonds (distance) P-C4' energy: -130.624 flat angles C4'-P-C4' energy: -151.351 flat angles P-C4'-P energy: -109.664 tors. eta vs tors. theta energy: -173.652 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -2013.706483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.706483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.778071 (E_RNA) where: Base-Base interactions energy: -1353.292 where: short stacking energy: -548.647 Base-Backbone interact. energy: -1.421 local terms energy: -661.064960 where: bonds (distance) C4'-P energy: -138.656 bonds (distance) P-C4' energy: -160.891 flat angles C4'-P-C4' energy: -139.230 flat angles P-C4'-P energy: -76.876 tors. eta vs tors. theta energy: -145.412 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1933.107474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.107474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.036717 (E_RNA) where: Base-Base interactions energy: -1352.361 where: short stacking energy: -542.764 Base-Backbone interact. energy: -1.808 local terms energy: -581.867415 where: bonds (distance) C4'-P energy: -100.583 bonds (distance) P-C4' energy: -123.175 flat angles C4'-P-C4' energy: -136.454 flat angles P-C4'-P energy: -85.373 tors. eta vs tors. theta energy: -136.283 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1847.988551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.988551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.975265 (E_RNA) where: Base-Base interactions energy: -1248.214 where: short stacking energy: -522.174 Base-Backbone interact. energy: -1.694 local terms energy: -603.067183 where: bonds (distance) C4'-P energy: -130.710 bonds (distance) P-C4' energy: -125.633 flat angles C4'-P-C4' energy: -142.938 flat angles P-C4'-P energy: -80.136 tors. eta vs tors. theta energy: -123.650 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2904.448773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.448773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.135500 (E_RNA) where: Base-Base interactions energy: -2043.077 where: short stacking energy: -841.066 Base-Backbone interact. energy: 7.603 local terms energy: -870.660923 where: bonds (distance) C4'-P energy: -162.025 bonds (distance) P-C4' energy: -155.049 flat angles C4'-P-C4' energy: -193.411 flat angles P-C4'-P energy: -118.614 tors. eta vs tors. theta energy: -241.562 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: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2762.682880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.682880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.021773 (E_RNA) where: Base-Base interactions energy: -1896.920 where: short stacking energy: -819.856 Base-Backbone interact. energy: -3.783 local terms energy: -863.318465 where: bonds (distance) C4'-P energy: -155.071 bonds (distance) P-C4' energy: -157.844 flat angles C4'-P-C4' energy: -181.659 flat angles P-C4'-P energy: -121.392 tors. eta vs tors. theta energy: -247.353 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2632.183259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.183259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.159596 (E_RNA) where: Base-Base interactions energy: -1827.425 where: short stacking energy: -760.467 Base-Backbone interact. energy: -1.356 local terms energy: -804.378699 where: bonds (distance) C4'-P energy: -148.426 bonds (distance) P-C4' energy: -153.358 flat angles C4'-P-C4' energy: -172.203 flat angles P-C4'-P energy: -115.515 tors. eta vs tors. theta energy: -214.876 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2429.027956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.027956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.051825 (E_RNA) where: Base-Base interactions energy: -1632.592 where: short stacking energy: -713.595 Base-Backbone interact. energy: -1.588 local terms energy: -796.871759 where: bonds (distance) C4'-P energy: -165.076 bonds (distance) P-C4' energy: -159.462 flat angles C4'-P-C4' energy: -173.797 flat angles P-C4'-P energy: -100.023 tors. eta vs tors. theta energy: -198.514 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2315.861967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.861967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.574946 (E_RNA) where: Base-Base interactions energy: -1568.727 where: short stacking energy: -669.078 Base-Backbone interact. energy: 4.427 local terms energy: -754.275010 where: bonds (distance) C4'-P energy: -145.098 bonds (distance) P-C4' energy: -142.798 flat angles C4'-P-C4' energy: -173.559 flat angles P-C4'-P energy: -99.464 tors. eta vs tors. theta energy: -193.356 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2234.846655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.846655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.290650 (E_RNA) where: Base-Base interactions energy: -1515.940 where: short stacking energy: -654.216 Base-Backbone interact. energy: 5.484 local terms energy: -726.835049 where: bonds (distance) C4'-P energy: -131.553 bonds (distance) P-C4' energy: -144.221 flat angles C4'-P-C4' energy: -166.136 flat angles P-C4'-P energy: -107.387 tors. eta vs tors. theta energy: -177.538 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: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -2088.705363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.705363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.343911 (E_RNA) where: Base-Base interactions energy: -1359.399 where: short stacking energy: -564.197 Base-Backbone interact. energy: 1.492 local terms energy: -732.437374 where: bonds (distance) C4'-P energy: -153.280 bonds (distance) P-C4' energy: -141.099 flat angles C4'-P-C4' energy: -163.606 flat angles P-C4'-P energy: -106.470 tors. eta vs tors. theta energy: -167.982 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -2035.255374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.255374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.853508 (E_RNA) where: Base-Base interactions energy: -1371.564 where: short stacking energy: -590.207 Base-Backbone interact. energy: -2.816 local terms energy: -663.474014 where: bonds (distance) C4'-P energy: -139.853 bonds (distance) P-C4' energy: -130.266 flat angles C4'-P-C4' energy: -156.546 flat angles P-C4'-P energy: -79.964 tors. eta vs tors. theta energy: -156.846 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: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1935.908469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.908469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.732308 (E_RNA) where: Base-Base interactions energy: -1302.555 where: short stacking energy: -543.641 Base-Backbone interact. energy: 7.155 local terms energy: -644.331905 where: bonds (distance) C4'-P energy: -130.061 bonds (distance) P-C4' energy: -128.752 flat angles C4'-P-C4' energy: -138.162 flat angles P-C4'-P energy: -96.830 tors. eta vs tors. theta energy: -150.527 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1882.107992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.107992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.024008 (E_RNA) where: Base-Base interactions energy: -1277.166 where: short stacking energy: -518.210 Base-Backbone interact. energy: -2.101 local terms energy: -605.756966 where: bonds (distance) C4'-P energy: -117.060 bonds (distance) P-C4' energy: -132.145 flat angles C4'-P-C4' energy: -144.381 flat angles P-C4'-P energy: -85.875 tors. eta vs tors. theta energy: -126.296 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: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2875.501885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.501885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.798852 (E_RNA) where: Base-Base interactions energy: -2020.436 where: short stacking energy: -894.181 Base-Backbone interact. energy: -2.713 local terms energy: -853.649961 where: bonds (distance) C4'-P energy: -141.104 bonds (distance) P-C4' energy: -157.620 flat angles C4'-P-C4' energy: -179.427 flat angles P-C4'-P energy: -124.240 tors. eta vs tors. theta energy: -251.260 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2782.753698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.753698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.614058 (E_RNA) where: Base-Base interactions energy: -1886.980 where: short stacking energy: -823.344 Base-Backbone interact. energy: -3.405 local terms energy: -894.229225 where: bonds (distance) C4'-P energy: -159.512 bonds (distance) P-C4' energy: -173.456 flat angles C4'-P-C4' energy: -188.308 flat angles P-C4'-P energy: -121.144 tors. eta vs tors. theta energy: -251.809 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: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2637.761708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.761708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.903953 (E_RNA) where: Base-Base interactions energy: -1839.106 where: short stacking energy: -763.348 Base-Backbone interact. energy: -0.334 local terms energy: -800.464316 where: bonds (distance) C4'-P energy: -144.225 bonds (distance) P-C4' energy: -135.772 flat angles C4'-P-C4' energy: -181.002 flat angles P-C4'-P energy: -125.755 tors. eta vs tors. theta energy: -213.709 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2414.096836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.096836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.625089 (E_RNA) where: Base-Base interactions energy: -1644.712 where: short stacking energy: -687.969 Base-Backbone interact. energy: -0.019 local terms energy: -771.894480 where: bonds (distance) C4'-P energy: -149.702 bonds (distance) P-C4' energy: -143.261 flat angles C4'-P-C4' energy: -170.426 flat angles P-C4'-P energy: -96.325 tors. eta vs tors. theta energy: -212.180 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2299.595737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.595737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.969167 (E_RNA) where: Base-Base interactions energy: -1592.321 where: short stacking energy: -694.282 Base-Backbone interact. energy: -2.056 local terms energy: -707.592522 where: bonds (distance) C4'-P energy: -137.973 bonds (distance) P-C4' energy: -124.051 flat angles C4'-P-C4' energy: -155.222 flat angles P-C4'-P energy: -89.276 tors. eta vs tors. theta energy: -201.070 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2208.521345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.521345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.437374 (E_RNA) where: Base-Base interactions energy: -1472.797 where: short stacking energy: -648.711 Base-Backbone interact. energy: -1.338 local terms energy: -737.302822 where: bonds (distance) C4'-P energy: -152.604 bonds (distance) P-C4' energy: -139.926 flat angles C4'-P-C4' energy: -168.695 flat angles P-C4'-P energy: -99.431 tors. eta vs tors. theta energy: -176.647 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: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2081.965014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.965014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.752164 (E_RNA) where: Base-Base interactions energy: -1419.207 where: short stacking energy: -610.653 Base-Backbone interact. energy: 1.846 local terms energy: -666.391421 where: bonds (distance) C4'-P energy: -119.103 bonds (distance) P-C4' energy: -130.144 flat angles C4'-P-C4' energy: -160.500 flat angles P-C4'-P energy: -98.722 tors. eta vs tors. theta energy: -157.921 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -2024.881898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.881898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.021134 (E_RNA) where: Base-Base interactions energy: -1329.890 where: short stacking energy: -557.249 Base-Backbone interact. energy: -2.960 local terms energy: -695.170945 where: bonds (distance) C4'-P energy: -129.425 bonds (distance) P-C4' energy: -151.909 flat angles C4'-P-C4' energy: -157.499 flat angles P-C4'-P energy: -108.716 tors. eta vs tors. theta energy: -147.622 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: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1948.743605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.743605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.546354 (E_RNA) where: Base-Base interactions energy: -1314.432 where: short stacking energy: -564.696 Base-Backbone interact. energy: -1.433 local terms energy: -635.681247 where: bonds (distance) C4'-P energy: -107.294 bonds (distance) P-C4' energy: -128.518 flat angles C4'-P-C4' energy: -151.105 flat angles P-C4'-P energy: -90.013 tors. eta vs tors. theta energy: -158.751 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1808.656803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.656803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.692786 (E_RNA) where: Base-Base interactions energy: -1204.302 where: short stacking energy: -494.501 Base-Backbone interact. energy: 4.447 local terms energy: -612.838474 where: bonds (distance) C4'-P energy: -117.342 bonds (distance) P-C4' energy: -123.435 flat angles C4'-P-C4' energy: -147.909 flat angles P-C4'-P energy: -90.792 tors. eta vs tors. theta energy: -133.361 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: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2899.660134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.660134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.806431 (E_RNA) where: Base-Base interactions energy: -2019.822 where: short stacking energy: -851.110 Base-Backbone interact. energy: -3.536 local terms energy: -877.449122 where: bonds (distance) C4'-P energy: -149.765 bonds (distance) P-C4' energy: -166.181 flat angles C4'-P-C4' energy: -186.602 flat angles P-C4'-P energy: -130.706 tors. eta vs tors. theta energy: -244.195 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2766.787894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.787894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.404529 (E_RNA) where: Base-Base interactions energy: -1895.296 where: short stacking energy: -805.310 Base-Backbone interact. energy: -5.046 local terms energy: -868.062499 where: bonds (distance) C4'-P energy: -168.206 bonds (distance) P-C4' energy: -162.022 flat angles C4'-P-C4' energy: -174.176 flat angles P-C4'-P energy: -115.170 tors. eta vs tors. theta energy: -248.489 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2657.782233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.782233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.736325 (E_RNA) where: Base-Base interactions energy: -1809.451 where: short stacking energy: -787.001 Base-Backbone interact. energy: -0.119 local terms energy: -850.166392 where: bonds (distance) C4'-P energy: -146.766 bonds (distance) P-C4' energy: -164.474 flat angles C4'-P-C4' energy: -185.308 flat angles P-C4'-P energy: -117.449 tors. eta vs tors. theta energy: -236.171 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2471.506258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.506258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.941431 (E_RNA) where: Base-Base interactions energy: -1667.675 where: short stacking energy: -731.676 Base-Backbone interact. energy: 3.550 local terms energy: -809.816057 where: bonds (distance) C4'-P energy: -154.897 bonds (distance) P-C4' energy: -157.283 flat angles C4'-P-C4' energy: -177.002 flat angles P-C4'-P energy: -118.824 tors. eta vs tors. theta energy: -201.810 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2340.755176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.755176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.814412 (E_RNA) where: Base-Base interactions energy: -1615.596 where: short stacking energy: -695.655 Base-Backbone interact. energy: 2.659 local terms energy: -728.878228 where: bonds (distance) C4'-P energy: -136.885 bonds (distance) P-C4' energy: -152.519 flat angles C4'-P-C4' energy: -147.557 flat angles P-C4'-P energy: -103.829 tors. eta vs tors. theta energy: -188.088 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -2266.659590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.659590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.765804 (E_RNA) where: Base-Base interactions energy: -1532.150 where: short stacking energy: -653.997 Base-Backbone interact. energy: 2.925 local terms energy: -740.540288 where: bonds (distance) C4'-P energy: -139.059 bonds (distance) P-C4' energy: -148.805 flat angles C4'-P-C4' energy: -169.940 flat angles P-C4'-P energy: -98.703 tors. eta vs tors. theta energy: -184.033 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2090.477661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.477661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.369126 (E_RNA) where: Base-Base interactions energy: -1442.575 where: short stacking energy: -603.467 Base-Backbone interact. energy: -2.904 local terms energy: -648.890039 where: bonds (distance) C4'-P energy: -146.376 bonds (distance) P-C4' energy: -119.033 flat angles C4'-P-C4' energy: -148.762 flat angles P-C4'-P energy: -81.387 tors. eta vs tors. theta energy: -153.333 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -2009.830474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.830474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.950543 (E_RNA) where: Base-Base interactions energy: -1335.216 where: short stacking energy: -584.116 Base-Backbone interact. energy: 4.299 local terms energy: -682.034001 where: bonds (distance) C4'-P energy: -135.749 bonds (distance) P-C4' energy: -131.246 flat angles C4'-P-C4' energy: -152.412 flat angles P-C4'-P energy: -110.943 tors. eta vs tors. theta energy: -151.685 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: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1903.705147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.705147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.225090 (E_RNA) where: Base-Base interactions energy: -1295.080 where: short stacking energy: -547.213 Base-Backbone interact. energy: -4.843 local terms energy: -607.302612 where: bonds (distance) C4'-P energy: -116.748 bonds (distance) P-C4' energy: -125.997 flat angles C4'-P-C4' energy: -142.859 flat angles P-C4'-P energy: -73.437 tors. eta vs tors. theta energy: -148.262 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: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1827.559776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.559776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.884046 (E_RNA) where: Base-Base interactions energy: -1236.930 where: short stacking energy: -530.673 Base-Backbone interact. energy: -2.261 local terms energy: -593.692811 where: bonds (distance) C4'-P energy: -124.893 bonds (distance) P-C4' energy: -150.983 flat angles C4'-P-C4' energy: -128.475 flat angles P-C4'-P energy: -68.241 tors. eta vs tors. theta energy: -121.101 Dist. restrs. and SS energy: 5.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2900.528420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.528420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.921759 (E_RNA) where: Base-Base interactions energy: -2011.204 where: short stacking energy: -861.894 Base-Backbone interact. energy: -6.071 local terms energy: -885.646623 where: bonds (distance) C4'-P energy: -146.515 bonds (distance) P-C4' energy: -170.120 flat angles C4'-P-C4' energy: -191.112 flat angles P-C4'-P energy: -123.841 tors. eta vs tors. theta energy: -254.059 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2752.337490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.337490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.269408 (E_RNA) where: Base-Base interactions energy: -1869.024 where: short stacking energy: -812.551 Base-Backbone interact. energy: -5.568 local terms energy: -879.677419 where: bonds (distance) C4'-P energy: -162.600 bonds (distance) P-C4' energy: -153.905 flat angles C4'-P-C4' energy: -186.065 flat angles P-C4'-P energy: -128.019 tors. eta vs tors. theta energy: -249.088 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2649.069056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.069056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.679104 (E_RNA) where: Base-Base interactions energy: -1841.412 where: short stacking energy: -779.440 Base-Backbone interact. energy: -1.745 local terms energy: -807.522604 where: bonds (distance) C4'-P energy: -146.929 bonds (distance) P-C4' energy: -147.774 flat angles C4'-P-C4' energy: -181.851 flat angles P-C4'-P energy: -103.619 tors. eta vs tors. theta energy: -227.349 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: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2434.169916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.169916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.645573 (E_RNA) where: Base-Base interactions energy: -1657.442 where: short stacking energy: -688.550 Base-Backbone interact. energy: -2.419 local terms energy: -776.784357 where: bonds (distance) C4'-P energy: -149.641 bonds (distance) P-C4' energy: -149.473 flat angles C4'-P-C4' energy: -176.767 flat angles P-C4'-P energy: -109.440 tors. eta vs tors. theta energy: -191.463 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2376.319543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.319543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.106138 (E_RNA) where: Base-Base interactions energy: -1611.383 where: short stacking energy: -709.994 Base-Backbone interact. energy: 0.444 local terms energy: -768.167409 where: bonds (distance) C4'-P energy: -130.540 bonds (distance) P-C4' energy: -170.492 flat angles C4'-P-C4' energy: -151.216 flat angles P-C4'-P energy: -102.107 tors. eta vs tors. theta energy: -213.813 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2268.762392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.762392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.612639 (E_RNA) where: Base-Base interactions energy: -1527.438 where: short stacking energy: -653.755 Base-Backbone interact. energy: -1.531 local terms energy: -741.643707 where: bonds (distance) C4'-P energy: -165.896 bonds (distance) P-C4' energy: -142.478 flat angles C4'-P-C4' energy: -165.657 flat angles P-C4'-P energy: -84.439 tors. eta vs tors. theta energy: -183.174 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -2077.498830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.498830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.657201 (E_RNA) where: Base-Base interactions energy: -1432.156 where: short stacking energy: -596.961 Base-Backbone interact. energy: 4.408 local terms energy: -651.909877 where: bonds (distance) C4'-P energy: -141.084 bonds (distance) P-C4' energy: -118.351 flat angles C4'-P-C4' energy: -158.068 flat angles P-C4'-P energy: -85.380 tors. eta vs tors. theta energy: -149.026 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -2049.773076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.773076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.716337 (E_RNA) where: Base-Base interactions energy: -1415.458 where: short stacking energy: -589.973 Base-Backbone interact. energy: -3.117 local terms energy: -634.140970 where: bonds (distance) C4'-P energy: -111.631 bonds (distance) P-C4' energy: -136.279 flat angles C4'-P-C4' energy: -147.728 flat angles P-C4'-P energy: -95.960 tors. eta vs tors. theta energy: -142.544 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: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1936.563016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.563016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.043424 (E_RNA) where: Base-Base interactions energy: -1350.101 where: short stacking energy: -552.693 Base-Backbone interact. energy: -1.507 local terms energy: -587.435675 where: bonds (distance) C4'-P energy: -122.707 bonds (distance) P-C4' energy: -116.504 flat angles C4'-P-C4' energy: -139.286 flat angles P-C4'-P energy: -73.444 tors. eta vs tors. theta energy: -135.495 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1880.388418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.388418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.890941 (E_RNA) where: Base-Base interactions energy: -1296.877 where: short stacking energy: -516.917 Base-Backbone interact. energy: -4.734 local terms energy: -582.280063 where: bonds (distance) C4'-P energy: -125.875 bonds (distance) P-C4' energy: -112.932 flat angles C4'-P-C4' energy: -115.566 flat angles P-C4'-P energy: -109.703 tors. eta vs tors. theta energy: -118.203 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: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2901.059585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.059585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.761635 (E_RNA) where: Base-Base interactions energy: -2008.009 where: short stacking energy: -832.106 Base-Backbone interact. energy: -0.517 local terms energy: -894.236094 where: bonds (distance) C4'-P energy: -161.468 bonds (distance) P-C4' energy: -165.094 flat angles C4'-P-C4' energy: -197.526 flat angles P-C4'-P energy: -117.351 tors. eta vs tors. theta energy: -252.797 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2771.552667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.552667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.629643 (E_RNA) where: Base-Base interactions energy: -1901.687 where: short stacking energy: -830.117 Base-Backbone interact. energy: -3.676 local terms energy: -868.265997 where: bonds (distance) C4'-P energy: -145.594 bonds (distance) P-C4' energy: -166.428 flat angles C4'-P-C4' energy: -184.906 flat angles P-C4'-P energy: -131.137 tors. eta vs tors. theta energy: -240.201 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: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2640.199677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.199677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.558817 (E_RNA) where: Base-Base interactions energy: -1813.547 where: short stacking energy: -772.261 Base-Backbone interact. energy: 1.052 local terms energy: -830.064228 where: bonds (distance) C4'-P energy: -138.939 bonds (distance) P-C4' energy: -151.361 flat angles C4'-P-C4' energy: -184.622 flat angles P-C4'-P energy: -137.035 tors. eta vs tors. theta energy: -218.107 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2402.678868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.678868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.955077 (E_RNA) where: Base-Base interactions energy: -1627.359 where: short stacking energy: -683.163 Base-Backbone interact. energy: -6.648 local terms energy: -770.947497 where: bonds (distance) C4'-P energy: -135.266 bonds (distance) P-C4' energy: -176.791 flat angles C4'-P-C4' energy: -155.762 flat angles P-C4'-P energy: -107.253 tors. eta vs tors. theta energy: -195.876 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2362.219615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.219615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.276870 (E_RNA) where: Base-Base interactions energy: -1620.233 where: short stacking energy: -663.444 Base-Backbone interact. energy: -0.806 local terms energy: -743.237787 where: bonds (distance) C4'-P energy: -137.545 bonds (distance) P-C4' energy: -135.640 flat angles C4'-P-C4' energy: -166.460 flat angles P-C4'-P energy: -106.545 tors. eta vs tors. theta energy: -197.048 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2295.541958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.541958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.453168 (E_RNA) where: Base-Base interactions energy: -1545.703 where: short stacking energy: -651.061 Base-Backbone interact. energy: -2.484 local terms energy: -749.266220 where: bonds (distance) C4'-P energy: -152.510 bonds (distance) P-C4' energy: -153.970 flat angles C4'-P-C4' energy: -135.551 flat angles P-C4'-P energy: -119.033 tors. eta vs tors. theta energy: -188.201 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: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2132.445053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.445053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.761982 (E_RNA) where: Base-Base interactions energy: -1455.973 where: short stacking energy: -642.946 Base-Backbone interact. energy: 3.745 local terms energy: -683.534223 where: bonds (distance) C4'-P energy: -137.225 bonds (distance) P-C4' energy: -124.735 flat angles C4'-P-C4' energy: -157.943 flat angles P-C4'-P energy: -99.756 tors. eta vs tors. theta energy: -163.877 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1992.142400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.142400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.639862 (E_RNA) where: Base-Base interactions energy: -1356.659 where: short stacking energy: -587.393 Base-Backbone interact. energy: 3.978 local terms energy: -643.958506 where: bonds (distance) C4'-P energy: -125.212 bonds (distance) P-C4' energy: -115.086 flat angles C4'-P-C4' energy: -136.246 flat angles P-C4'-P energy: -112.610 tors. eta vs tors. theta energy: -154.806 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: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1936.559853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.559853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.436408 (E_RNA) where: Base-Base interactions energy: -1295.195 where: short stacking energy: -546.190 Base-Backbone interact. energy: 0.571 local terms energy: -644.813064 where: bonds (distance) C4'-P energy: -128.186 bonds (distance) P-C4' energy: -128.204 flat angles C4'-P-C4' energy: -143.298 flat angles P-C4'-P energy: -92.989 tors. eta vs tors. theta energy: -152.136 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1877.496214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.496214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.348139 (E_RNA) where: Base-Base interactions energy: -1277.702 where: short stacking energy: -548.132 Base-Backbone interact. energy: 3.738 local terms energy: -608.384527 where: bonds (distance) C4'-P energy: -129.084 bonds (distance) P-C4' energy: -129.965 flat angles C4'-P-C4' energy: -138.198 flat angles P-C4'-P energy: -81.188 tors. eta vs tors. theta energy: -129.949 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2881.419674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.419674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.809251 (E_RNA) where: Base-Base interactions energy: -2001.405 where: short stacking energy: -848.011 Base-Backbone interact. energy: -1.331 local terms energy: -880.073183 where: bonds (distance) C4'-P energy: -167.183 bonds (distance) P-C4' energy: -149.943 flat angles C4'-P-C4' energy: -183.854 flat angles P-C4'-P energy: -123.236 tors. eta vs tors. theta energy: -255.858 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2743.314725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.314725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.904738 (E_RNA) where: Base-Base interactions energy: -1888.547 where: short stacking energy: -800.981 Base-Backbone interact. energy: -0.141 local terms energy: -855.216606 where: bonds (distance) C4'-P energy: -157.893 bonds (distance) P-C4' energy: -161.296 flat angles C4'-P-C4' energy: -173.871 flat angles P-C4'-P energy: -118.220 tors. eta vs tors. theta energy: -243.936 Dist. restrs. and SS energy: 0.590 (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: 105 Temperature: 1.000000 Total energy: -2630.903058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.903058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.568390 (E_RNA) where: Base-Base interactions energy: -1788.442 where: short stacking energy: -796.253 Base-Backbone interact. energy: -1.023 local terms energy: -843.103492 where: bonds (distance) C4'-P energy: -155.442 bonds (distance) P-C4' energy: -153.348 flat angles C4'-P-C4' energy: -176.422 flat angles P-C4'-P energy: -113.158 tors. eta vs tors. theta energy: -244.733 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2490.642569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.642569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.933548 (E_RNA) where: Base-Base interactions energy: -1734.583 where: short stacking energy: -728.713 Base-Backbone interact. energy: 5.146 local terms energy: -763.496670 where: bonds (distance) C4'-P energy: -140.628 bonds (distance) P-C4' energy: -158.878 flat angles C4'-P-C4' energy: -160.615 flat angles P-C4'-P energy: -113.449 tors. eta vs tors. theta energy: -189.926 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: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2359.483071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.483071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.401203 (E_RNA) where: Base-Base interactions energy: -1611.074 where: short stacking energy: -679.651 Base-Backbone interact. energy: 3.021 local terms energy: -753.347767 where: bonds (distance) C4'-P energy: -142.244 bonds (distance) P-C4' energy: -137.875 flat angles C4'-P-C4' energy: -166.392 flat angles P-C4'-P energy: -119.101 tors. eta vs tors. theta energy: -187.737 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -2211.003547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.003547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.559308 (E_RNA) where: Base-Base interactions energy: -1457.034 where: short stacking energy: -622.983 Base-Backbone interact. energy: -2.366 local terms energy: -753.159813 where: bonds (distance) C4'-P energy: -158.682 bonds (distance) P-C4' energy: -151.847 flat angles C4'-P-C4' energy: -168.390 flat angles P-C4'-P energy: -96.396 tors. eta vs tors. theta energy: -177.845 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -2096.199289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.199289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.621386 (E_RNA) where: Base-Base interactions energy: -1383.218 where: short stacking energy: -589.193 Base-Backbone interact. energy: -3.946 local terms energy: -711.457901 where: bonds (distance) C4'-P energy: -154.382 bonds (distance) P-C4' energy: -145.108 flat angles C4'-P-C4' energy: -135.459 flat angles P-C4'-P energy: -109.720 tors. eta vs tors. theta energy: -166.790 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1993.507015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.507015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.193751 (E_RNA) where: Base-Base interactions energy: -1353.058 where: short stacking energy: -566.210 Base-Backbone interact. energy: 4.347 local terms energy: -648.483101 where: bonds (distance) C4'-P energy: -136.184 bonds (distance) P-C4' energy: -139.040 flat angles C4'-P-C4' energy: -146.146 flat angles P-C4'-P energy: -78.690 tors. eta vs tors. theta energy: -148.422 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1920.559713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.559713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.250376 (E_RNA) where: Base-Base interactions energy: -1338.553 where: short stacking energy: -553.286 Base-Backbone interact. energy: 4.136 local terms energy: -590.833868 where: bonds (distance) C4'-P energy: -127.639 bonds (distance) P-C4' energy: -122.411 flat angles C4'-P-C4' energy: -137.321 flat angles P-C4'-P energy: -85.232 tors. eta vs tors. theta energy: -118.232 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1841.571383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.571383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.610959 (E_RNA) where: Base-Base interactions energy: -1248.945 where: short stacking energy: -511.163 Base-Backbone interact. energy: 0.836 local terms energy: -596.502430 where: bonds (distance) C4'-P energy: -139.638 bonds (distance) P-C4' energy: -126.424 flat angles C4'-P-C4' energy: -133.806 flat angles P-C4'-P energy: -72.981 tors. eta vs tors. theta energy: -123.653 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2875.211566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.211566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.534752 (E_RNA) where: Base-Base interactions energy: -1997.434 where: short stacking energy: -840.514 Base-Backbone interact. energy: -6.652 local terms energy: -872.448303 where: bonds (distance) C4'-P energy: -158.110 bonds (distance) P-C4' energy: -162.595 flat angles C4'-P-C4' energy: -192.658 flat angles P-C4'-P energy: -115.231 tors. eta vs tors. theta energy: -243.854 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2757.028049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.028049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.153361 (E_RNA) where: Base-Base interactions energy: -1887.785 where: short stacking energy: -821.796 Base-Backbone interact. energy: -2.351 local terms energy: -869.017215 where: bonds (distance) C4'-P energy: -152.495 bonds (distance) P-C4' energy: -176.144 flat angles C4'-P-C4' energy: -172.567 flat angles P-C4'-P energy: -134.543 tors. eta vs tors. theta energy: -233.267 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2653.773754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.773754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.166376 (E_RNA) where: Base-Base interactions energy: -1830.850 where: short stacking energy: -783.711 Base-Backbone interact. energy: -2.813 local terms energy: -822.503535 where: bonds (distance) C4'-P energy: -144.972 bonds (distance) P-C4' energy: -160.156 flat angles C4'-P-C4' energy: -162.953 flat angles P-C4'-P energy: -120.457 tors. eta vs tors. theta energy: -233.966 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2463.940531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.940531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.849066 (E_RNA) where: Base-Base interactions energy: -1714.090 where: short stacking energy: -701.903 Base-Backbone interact. energy: -0.871 local terms energy: -750.887620 where: bonds (distance) C4'-P energy: -120.273 bonds (distance) P-C4' energy: -146.453 flat angles C4'-P-C4' energy: -170.841 flat angles P-C4'-P energy: -112.686 tors. eta vs tors. theta energy: -200.635 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: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2316.409853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.409853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.466756 (E_RNA) where: Base-Base interactions energy: -1551.656 where: short stacking energy: -671.631 Base-Backbone interact. energy: -1.188 local terms energy: -766.622414 where: bonds (distance) C4'-P energy: -141.514 bonds (distance) P-C4' energy: -147.970 flat angles C4'-P-C4' energy: -173.035 flat angles P-C4'-P energy: -116.527 tors. eta vs tors. theta energy: -187.577 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2230.058553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.058553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.304074 (E_RNA) where: Base-Base interactions energy: -1529.070 where: short stacking energy: -632.826 Base-Backbone interact. energy: -2.703 local terms energy: -699.530881 where: bonds (distance) C4'-P energy: -137.502 bonds (distance) P-C4' energy: -154.543 flat angles C4'-P-C4' energy: -161.798 flat angles P-C4'-P energy: -89.611 tors. eta vs tors. theta energy: -156.077 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -2135.917351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.917351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.417083 (E_RNA) where: Base-Base interactions energy: -1438.329 where: short stacking energy: -610.811 Base-Backbone interact. energy: -1.788 local terms energy: -699.300531 where: bonds (distance) C4'-P energy: -126.771 bonds (distance) P-C4' energy: -136.151 flat angles C4'-P-C4' energy: -155.717 flat angles P-C4'-P energy: -106.551 tors. eta vs tors. theta energy: -174.109 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1996.690232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.690232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.950112 (E_RNA) where: Base-Base interactions energy: -1376.124 where: short stacking energy: -583.139 Base-Backbone interact. energy: 3.419 local terms energy: -625.244270 where: bonds (distance) C4'-P energy: -117.783 bonds (distance) P-C4' energy: -135.850 flat angles C4'-P-C4' energy: -146.594 flat angles P-C4'-P energy: -77.942 tors. eta vs tors. theta energy: -147.075 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -2011.219205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.219205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.548073 (E_RNA) where: Base-Base interactions energy: -1335.461 where: short stacking energy: -559.250 Base-Backbone interact. energy: 0.888 local terms energy: -679.975190 where: bonds (distance) C4'-P energy: -138.324 bonds (distance) P-C4' energy: -136.768 flat angles C4'-P-C4' energy: -158.297 flat angles P-C4'-P energy: -87.235 tors. eta vs tors. theta energy: -159.351 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1852.641738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.641738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.174949 (E_RNA) where: Base-Base interactions energy: -1275.405 where: short stacking energy: -538.706 Base-Backbone interact. energy: -3.659 local terms energy: -578.111526 where: bonds (distance) C4'-P energy: -127.287 bonds (distance) P-C4' energy: -121.727 flat angles C4'-P-C4' energy: -144.392 flat angles P-C4'-P energy: -58.769 tors. eta vs tors. theta energy: -125.936 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2857.772081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.772081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.275647 (E_RNA) where: Base-Base interactions energy: -1971.903 where: short stacking energy: -800.176 Base-Backbone interact. energy: -2.624 local terms energy: -884.748973 where: bonds (distance) C4'-P energy: -163.894 bonds (distance) P-C4' energy: -170.695 flat angles C4'-P-C4' energy: -189.994 flat angles P-C4'-P energy: -112.113 tors. eta vs tors. theta energy: -248.054 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2730.064499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.064499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.110291 (E_RNA) where: Base-Base interactions energy: -1876.371 where: short stacking energy: -803.132 Base-Backbone interact. energy: -3.162 local terms energy: -852.576668 where: bonds (distance) C4'-P energy: -158.927 bonds (distance) P-C4' energy: -148.340 flat angles C4'-P-C4' energy: -178.199 flat angles P-C4'-P energy: -129.244 tors. eta vs tors. theta energy: -237.867 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2636.719170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.719170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.341876 (E_RNA) where: Base-Base interactions energy: -1801.713 where: short stacking energy: -761.527 Base-Backbone interact. energy: -2.869 local terms energy: -833.759376 where: bonds (distance) C4'-P energy: -145.411 bonds (distance) P-C4' energy: -159.093 flat angles C4'-P-C4' energy: -186.683 flat angles P-C4'-P energy: -110.757 tors. eta vs tors. theta energy: -231.815 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2459.822514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.822514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.058791 (E_RNA) where: Base-Base interactions energy: -1673.399 where: short stacking energy: -722.051 Base-Backbone interact. energy: -2.843 local terms energy: -785.816264 where: bonds (distance) C4'-P energy: -134.342 bonds (distance) P-C4' energy: -157.031 flat angles C4'-P-C4' energy: -176.020 flat angles P-C4'-P energy: -122.500 tors. eta vs tors. theta energy: -195.923 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -2313.497672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.497672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.286074 (E_RNA) where: Base-Base interactions energy: -1552.879 where: short stacking energy: -671.823 Base-Backbone interact. energy: -3.514 local terms energy: -758.892418 where: bonds (distance) C4'-P energy: -138.616 bonds (distance) P-C4' energy: -130.430 flat angles C4'-P-C4' energy: -170.545 flat angles P-C4'-P energy: -121.407 tors. eta vs tors. theta energy: -197.895 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -2201.573594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.573594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.950380 (E_RNA) where: Base-Base interactions energy: -1515.245 where: short stacking energy: -651.487 Base-Backbone interact. energy: 3.287 local terms energy: -690.992418 where: bonds (distance) C4'-P energy: -139.742 bonds (distance) P-C4' energy: -131.059 flat angles C4'-P-C4' energy: -147.184 flat angles P-C4'-P energy: -86.603 tors. eta vs tors. theta energy: -186.405 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -2148.090148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.090148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.978821 (E_RNA) where: Base-Base interactions energy: -1483.956 where: short stacking energy: -619.262 Base-Backbone interact. energy: 1.295 local terms energy: -667.317607 where: bonds (distance) C4'-P energy: -137.940 bonds (distance) P-C4' energy: -128.645 flat angles C4'-P-C4' energy: -148.141 flat angles P-C4'-P energy: -79.164 tors. eta vs tors. theta energy: -173.427 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -2010.220977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.220977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.818623 (E_RNA) where: Base-Base interactions energy: -1348.358 where: short stacking energy: -564.072 Base-Backbone interact. energy: 0.066 local terms energy: -664.526791 where: bonds (distance) C4'-P energy: -138.541 bonds (distance) P-C4' energy: -137.756 flat angles C4'-P-C4' energy: -142.718 flat angles P-C4'-P energy: -91.365 tors. eta vs tors. theta energy: -154.147 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: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1954.341848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.341848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.438012 (E_RNA) where: Base-Base interactions energy: -1344.515 where: short stacking energy: -572.572 Base-Backbone interact. energy: -4.856 local terms energy: -608.066398 where: bonds (distance) C4'-P energy: -122.768 bonds (distance) P-C4' energy: -127.625 flat angles C4'-P-C4' energy: -128.757 flat angles P-C4'-P energy: -101.997 tors. eta vs tors. theta energy: -126.920 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1844.587044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.587044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.110508 (E_RNA) where: Base-Base interactions energy: -1288.638 where: short stacking energy: -519.245 Base-Backbone interact. energy: 5.260 local terms energy: -564.732604 where: bonds (distance) C4'-P energy: -117.236 bonds (distance) P-C4' energy: -117.125 flat angles C4'-P-C4' energy: -122.541 flat angles P-C4'-P energy: -88.943 tors. eta vs tors. theta energy: -118.887 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2861.714525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.714525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.562506 (E_RNA) where: Base-Base interactions energy: -1979.429 where: short stacking energy: -847.407 Base-Backbone interact. energy: -1.094 local terms energy: -883.039291 where: bonds (distance) C4'-P energy: -168.532 bonds (distance) P-C4' energy: -174.244 flat angles C4'-P-C4' energy: -179.748 flat angles P-C4'-P energy: -120.198 tors. eta vs tors. theta energy: -240.317 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2778.134901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.134901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.280072 (E_RNA) where: Base-Base interactions energy: -1909.208 where: short stacking energy: -827.194 Base-Backbone interact. energy: -2.384 local terms energy: -867.688334 where: bonds (distance) C4'-P energy: -159.077 bonds (distance) P-C4' energy: -167.691 flat angles C4'-P-C4' energy: -177.236 flat angles P-C4'-P energy: -116.807 tors. eta vs tors. theta energy: -246.878 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2646.704903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.704903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.136136 (E_RNA) where: Base-Base interactions energy: -1795.496 where: short stacking energy: -770.375 Base-Backbone interact. energy: -0.173 local terms energy: -853.466867 where: bonds (distance) C4'-P energy: -158.986 bonds (distance) P-C4' energy: -161.837 flat angles C4'-P-C4' energy: -180.780 flat angles P-C4'-P energy: -126.111 tors. eta vs tors. theta energy: -225.752 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2479.797154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.797154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.910045 (E_RNA) where: Base-Base interactions energy: -1689.444 where: short stacking energy: -700.752 Base-Backbone interact. energy: 2.587 local terms energy: -796.053497 where: bonds (distance) C4'-P energy: -158.966 bonds (distance) P-C4' energy: -152.899 flat angles C4'-P-C4' energy: -168.796 flat angles P-C4'-P energy: -119.253 tors. eta vs tors. theta energy: -196.140 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2431.453454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.453454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.900645 (E_RNA) where: Base-Base interactions energy: -1639.843 where: short stacking energy: -706.355 Base-Backbone interact. energy: -1.139 local terms energy: -793.918494 where: bonds (distance) C4'-P energy: -137.275 bonds (distance) P-C4' energy: -170.497 flat angles C4'-P-C4' energy: -168.175 flat angles P-C4'-P energy: -109.692 tors. eta vs tors. theta energy: -208.279 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: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2234.419820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.419820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.104567 (E_RNA) where: Base-Base interactions energy: -1541.227 where: short stacking energy: -657.205 Base-Backbone interact. energy: 3.754 local terms energy: -699.631829 where: bonds (distance) C4'-P energy: -134.036 bonds (distance) P-C4' energy: -135.107 flat angles C4'-P-C4' energy: -155.275 flat angles P-C4'-P energy: -101.732 tors. eta vs tors. theta energy: -173.482 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -2125.690270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.690270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.359790 (E_RNA) where: Base-Base interactions energy: -1455.213 where: short stacking energy: -615.827 Base-Backbone interact. energy: 7.489 local terms energy: -679.635821 where: bonds (distance) C4'-P energy: -110.744 bonds (distance) P-C4' energy: -136.611 flat angles C4'-P-C4' energy: -152.307 flat angles P-C4'-P energy: -103.365 tors. eta vs tors. theta energy: -176.609 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1989.654134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.654134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.473725 (E_RNA) where: Base-Base interactions energy: -1335.626 where: short stacking energy: -561.319 Base-Backbone interact. energy: 0.714 local terms energy: -656.561846 where: bonds (distance) C4'-P energy: -143.235 bonds (distance) P-C4' energy: -126.636 flat angles C4'-P-C4' energy: -142.988 flat angles P-C4'-P energy: -102.282 tors. eta vs tors. theta energy: -141.421 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1927.297330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.297330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.024331 (E_RNA) where: Base-Base interactions energy: -1327.873 where: short stacking energy: -561.466 Base-Backbone interact. energy: 5.073 local terms energy: -612.224085 where: bonds (distance) C4'-P energy: -133.972 bonds (distance) P-C4' energy: -115.858 flat angles C4'-P-C4' energy: -129.978 flat angles P-C4'-P energy: -88.692 tors. eta vs tors. theta energy: -143.724 Dist. restrs. and SS energy: 7.727 (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: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1863.996303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.996303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.286589 (E_RNA) where: Base-Base interactions energy: -1285.540 where: short stacking energy: -513.656 Base-Backbone interact. energy: 4.532 local terms energy: -586.278612 where: bonds (distance) C4'-P energy: -111.475 bonds (distance) P-C4' energy: -144.230 flat angles C4'-P-C4' energy: -112.907 flat angles P-C4'-P energy: -87.137 tors. eta vs tors. theta energy: -130.530 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2871.041955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.041955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.196779 (E_RNA) where: Base-Base interactions energy: -1978.972 where: short stacking energy: -824.563 Base-Backbone interact. energy: -6.833 local terms energy: -886.391501 where: bonds (distance) C4'-P energy: -165.931 bonds (distance) P-C4' energy: -162.760 flat angles C4'-P-C4' energy: -194.773 flat angles P-C4'-P energy: -120.093 tors. eta vs tors. theta energy: -242.835 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2764.947274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.947274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.726812 (E_RNA) where: Base-Base interactions energy: -1913.879 where: short stacking energy: -820.511 Base-Backbone interact. energy: -0.411 local terms energy: -852.435974 where: bonds (distance) C4'-P energy: -146.766 bonds (distance) P-C4' energy: -155.499 flat angles C4'-P-C4' energy: -186.399 flat angles P-C4'-P energy: -117.088 tors. eta vs tors. theta energy: -246.684 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2653.632972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.632972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.722870 (E_RNA) where: Base-Base interactions energy: -1825.298 where: short stacking energy: -755.324 Base-Backbone interact. energy: -2.857 local terms energy: -827.568750 where: bonds (distance) C4'-P energy: -162.227 bonds (distance) P-C4' energy: -155.972 flat angles C4'-P-C4' energy: -169.774 flat angles P-C4'-P energy: -125.625 tors. eta vs tors. theta energy: -213.971 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2522.805755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.805755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.389943 (E_RNA) where: Base-Base interactions energy: -1723.276 where: short stacking energy: -734.852 Base-Backbone interact. energy: -2.157 local terms energy: -800.956948 where: bonds (distance) C4'-P energy: -135.537 bonds (distance) P-C4' energy: -170.475 flat angles C4'-P-C4' energy: -175.559 flat angles P-C4'-P energy: -112.976 tors. eta vs tors. theta energy: -206.409 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2342.262429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.262429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.064247 (E_RNA) where: Base-Base interactions energy: -1626.548 where: short stacking energy: -667.244 Base-Backbone interact. energy: -0.766 local terms energy: -715.750427 where: bonds (distance) C4'-P energy: -145.454 bonds (distance) P-C4' energy: -137.993 flat angles C4'-P-C4' energy: -155.540 flat angles P-C4'-P energy: -81.736 tors. eta vs tors. theta energy: -195.027 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -2242.675174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.675174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.371589 (E_RNA) where: Base-Base interactions energy: -1494.195 where: short stacking energy: -637.577 Base-Backbone interact. energy: -1.702 local terms energy: -748.474898 where: bonds (distance) C4'-P energy: -140.834 bonds (distance) P-C4' energy: -157.282 flat angles C4'-P-C4' energy: -155.608 flat angles P-C4'-P energy: -97.836 tors. eta vs tors. theta energy: -196.915 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -2168.658094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.658094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.815020 (E_RNA) where: Base-Base interactions energy: -1440.901 where: short stacking energy: -599.649 Base-Backbone interact. energy: -2.083 local terms energy: -727.831188 where: bonds (distance) C4'-P energy: -148.950 bonds (distance) P-C4' energy: -152.301 flat angles C4'-P-C4' energy: -157.264 flat angles P-C4'-P energy: -109.294 tors. eta vs tors. theta energy: -160.023 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: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -2036.998735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.998735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.983142 (E_RNA) where: Base-Base interactions energy: -1356.552 where: short stacking energy: -572.164 Base-Backbone interact. energy: -2.387 local terms energy: -680.043621 where: bonds (distance) C4'-P energy: -150.718 bonds (distance) P-C4' energy: -139.352 flat angles C4'-P-C4' energy: -150.598 flat angles P-C4'-P energy: -84.043 tors. eta vs tors. theta energy: -155.333 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1938.849064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.849064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.773736 (E_RNA) where: Base-Base interactions energy: -1312.345 where: short stacking energy: -545.725 Base-Backbone interact. energy: 1.073 local terms energy: -630.501987 where: bonds (distance) C4'-P energy: -114.724 bonds (distance) P-C4' energy: -116.793 flat angles C4'-P-C4' energy: -159.295 flat angles P-C4'-P energy: -97.241 tors. eta vs tors. theta energy: -142.449 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1893.945258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.945258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.830374 (E_RNA) where: Base-Base interactions energy: -1320.985 where: short stacking energy: -540.911 Base-Backbone interact. energy: 9.668 local terms energy: -586.513506 where: bonds (distance) C4'-P energy: -112.755 bonds (distance) P-C4' energy: -115.348 flat angles C4'-P-C4' energy: -140.500 flat angles P-C4'-P energy: -73.285 tors. eta vs tors. theta energy: -144.625 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2861.281580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.281580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.656678 (E_RNA) where: Base-Base interactions energy: -1981.395 where: short stacking energy: -858.984 Base-Backbone interact. energy: -1.714 local terms energy: -879.547147 where: bonds (distance) C4'-P energy: -161.646 bonds (distance) P-C4' energy: -160.398 flat angles C4'-P-C4' energy: -189.516 flat angles P-C4'-P energy: -118.077 tors. eta vs tors. theta energy: -249.910 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2747.925152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.925152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.420726 (E_RNA) where: Base-Base interactions energy: -1868.211 where: short stacking energy: -808.501 Base-Backbone interact. energy: -0.979 local terms energy: -880.230680 where: bonds (distance) C4'-P energy: -163.963 bonds (distance) P-C4' energy: -161.530 flat angles C4'-P-C4' energy: -194.761 flat angles P-C4'-P energy: -115.452 tors. eta vs tors. theta energy: -244.525 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2647.820125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.820125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.846121 (E_RNA) where: Base-Base interactions energy: -1846.075 where: short stacking energy: -769.564 Base-Backbone interact. energy: 1.334 local terms energy: -806.104559 where: bonds (distance) C4'-P energy: -149.316 bonds (distance) P-C4' energy: -168.278 flat angles C4'-P-C4' energy: -164.343 flat angles P-C4'-P energy: -106.586 tors. eta vs tors. theta energy: -217.582 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: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2493.155874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.155874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.645871 (E_RNA) where: Base-Base interactions energy: -1703.141 where: short stacking energy: -718.706 Base-Backbone interact. energy: 3.418 local terms energy: -796.922207 where: bonds (distance) C4'-P energy: -148.711 bonds (distance) P-C4' energy: -141.034 flat angles C4'-P-C4' energy: -184.091 flat angles P-C4'-P energy: -116.692 tors. eta vs tors. theta energy: -206.393 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: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2322.574227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.574227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.325672 (E_RNA) where: Base-Base interactions energy: -1594.071 where: short stacking energy: -656.516 Base-Backbone interact. energy: -2.327 local terms energy: -728.927661 where: bonds (distance) C4'-P energy: -150.101 bonds (distance) P-C4' energy: -128.189 flat angles C4'-P-C4' energy: -167.003 flat angles P-C4'-P energy: -101.141 tors. eta vs tors. theta energy: -182.493 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -2228.675666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.675666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.113257 (E_RNA) where: Base-Base interactions energy: -1504.258 where: short stacking energy: -631.837 Base-Backbone interact. energy: -4.735 local terms energy: -722.120018 where: bonds (distance) C4'-P energy: -129.526 bonds (distance) P-C4' energy: -152.521 flat angles C4'-P-C4' energy: -149.485 flat angles P-C4'-P energy: -104.640 tors. eta vs tors. theta energy: -185.948 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -2162.877872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.877872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.908729 (E_RNA) where: Base-Base interactions energy: -1457.814 where: short stacking energy: -627.172 Base-Backbone interact. energy: -3.073 local terms energy: -704.021372 where: bonds (distance) C4'-P energy: -117.719 bonds (distance) P-C4' energy: -130.441 flat angles C4'-P-C4' energy: -171.521 flat angles P-C4'-P energy: -95.673 tors. eta vs tors. theta energy: -188.667 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -2019.983665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.983665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.175876 (E_RNA) where: Base-Base interactions energy: -1354.089 where: short stacking energy: -566.102 Base-Backbone interact. energy: 0.018 local terms energy: -668.104889 where: bonds (distance) C4'-P energy: -130.608 bonds (distance) P-C4' energy: -140.268 flat angles C4'-P-C4' energy: -159.400 flat angles P-C4'-P energy: -92.599 tors. eta vs tors. theta energy: -145.230 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: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1917.035616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.035616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.499348 (E_RNA) where: Base-Base interactions energy: -1321.944 where: short stacking energy: -547.969 Base-Backbone interact. energy: -2.357 local terms energy: -596.198415 where: bonds (distance) C4'-P energy: -120.833 bonds (distance) P-C4' energy: -120.839 flat angles C4'-P-C4' energy: -129.577 flat angles P-C4'-P energy: -88.887 tors. eta vs tors. theta energy: -136.062 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1865.286252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.286252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.224001 (E_RNA) where: Base-Base interactions energy: -1280.256 where: short stacking energy: -542.026 Base-Backbone interact. energy: -3.249 local terms energy: -588.719034 where: bonds (distance) C4'-P energy: -114.302 bonds (distance) P-C4' energy: -128.679 flat angles C4'-P-C4' energy: -125.304 flat angles P-C4'-P energy: -83.791 tors. eta vs tors. theta energy: -136.643 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: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2863.805367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.805367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.034617 (E_RNA) where: Base-Base interactions energy: -1954.026 where: short stacking energy: -825.438 Base-Backbone interact. energy: -5.806 local terms energy: -906.202656 where: bonds (distance) C4'-P energy: -168.057 bonds (distance) P-C4' energy: -171.524 flat angles C4'-P-C4' energy: -189.399 flat angles P-C4'-P energy: -131.073 tors. eta vs tors. theta energy: -246.149 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2752.919633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.919633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.870580 (E_RNA) where: Base-Base interactions energy: -1860.980 where: short stacking energy: -819.302 Base-Backbone interact. energy: -1.659 local terms energy: -892.231265 where: bonds (distance) C4'-P energy: -168.131 bonds (distance) P-C4' energy: -156.768 flat angles C4'-P-C4' energy: -192.709 flat angles P-C4'-P energy: -129.761 tors. eta vs tors. theta energy: -244.863 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: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2634.911172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.911172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.991127 (E_RNA) where: Base-Base interactions energy: -1833.591 where: short stacking energy: -775.224 Base-Backbone interact. energy: -5.083 local terms energy: -798.317677 where: bonds (distance) C4'-P energy: -142.711 bonds (distance) P-C4' energy: -149.949 flat angles C4'-P-C4' energy: -167.886 flat angles P-C4'-P energy: -111.696 tors. eta vs tors. theta energy: -226.077 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2502.570147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.570147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.062274 (E_RNA) where: Base-Base interactions energy: -1745.784 where: short stacking energy: -726.915 Base-Backbone interact. energy: -1.232 local terms energy: -757.045979 where: bonds (distance) C4'-P energy: -137.331 bonds (distance) P-C4' energy: -140.388 flat angles C4'-P-C4' energy: -174.492 flat angles P-C4'-P energy: -102.384 tors. eta vs tors. theta energy: -202.451 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2326.376986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.376986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.489203 (E_RNA) where: Base-Base interactions energy: -1562.974 where: short stacking energy: -665.396 Base-Backbone interact. energy: -3.164 local terms energy: -762.350771 where: bonds (distance) C4'-P energy: -144.343 bonds (distance) P-C4' energy: -161.394 flat angles C4'-P-C4' energy: -169.378 flat angles P-C4'-P energy: -96.435 tors. eta vs tors. theta energy: -190.801 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -2231.851277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.851277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.929847 (E_RNA) where: Base-Base interactions energy: -1486.746 where: short stacking energy: -627.676 Base-Backbone interact. energy: 1.569 local terms energy: -748.752523 where: bonds (distance) C4'-P energy: -135.968 bonds (distance) P-C4' energy: -154.266 flat angles C4'-P-C4' energy: -165.567 flat angles P-C4'-P energy: -108.968 tors. eta vs tors. theta energy: -183.983 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -2078.195985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.195985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.117875 (E_RNA) where: Base-Base interactions energy: -1408.843 where: short stacking energy: -630.134 Base-Backbone interact. energy: 3.250 local terms energy: -675.524235 where: bonds (distance) C4'-P energy: -128.499 bonds (distance) P-C4' energy: -119.966 flat angles C4'-P-C4' energy: -160.268 flat angles P-C4'-P energy: -93.373 tors. eta vs tors. theta energy: -173.418 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -2010.058466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.058466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.071435 (E_RNA) where: Base-Base interactions energy: -1348.334 where: short stacking energy: -577.428 Base-Backbone interact. energy: -2.961 local terms energy: -660.776513 where: bonds (distance) C4'-P energy: -125.440 bonds (distance) P-C4' energy: -132.916 flat angles C4'-P-C4' energy: -148.673 flat angles P-C4'-P energy: -94.548 tors. eta vs tors. theta energy: -159.199 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1933.549701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.549701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.959043 (E_RNA) where: Base-Base interactions energy: -1316.852 where: short stacking energy: -551.933 Base-Backbone interact. energy: -3.314 local terms energy: -615.792859 where: bonds (distance) C4'-P energy: -126.484 bonds (distance) P-C4' energy: -142.388 flat angles C4'-P-C4' energy: -129.837 flat angles P-C4'-P energy: -77.007 tors. eta vs tors. theta energy: -140.077 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: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1844.166342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.166342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.593098 (E_RNA) where: Base-Base interactions energy: -1254.738 where: short stacking energy: -517.673 Base-Backbone interact. energy: 6.101 local terms energy: -598.956332 where: bonds (distance) C4'-P energy: -118.219 bonds (distance) P-C4' energy: -129.047 flat angles C4'-P-C4' energy: -116.211 flat angles P-C4'-P energy: -102.036 tors. eta vs tors. theta energy: -133.444 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2880.426182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.426182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.626394 (E_RNA) where: Base-Base interactions energy: -1981.686 where: short stacking energy: -821.748 Base-Backbone interact. energy: -4.149 local terms energy: -895.790931 where: bonds (distance) C4'-P energy: -161.274 bonds (distance) P-C4' energy: -170.026 flat angles C4'-P-C4' energy: -189.151 flat angles P-C4'-P energy: -136.014 tors. eta vs tors. theta energy: -239.326 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2780.786681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.786681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.182487 (E_RNA) where: Base-Base interactions energy: -1928.671 where: short stacking energy: -823.967 Base-Backbone interact. energy: -3.611 local terms energy: -850.901006 where: bonds (distance) C4'-P energy: -155.943 bonds (distance) P-C4' energy: -152.755 flat angles C4'-P-C4' energy: -185.586 flat angles P-C4'-P energy: -114.862 tors. eta vs tors. theta energy: -241.754 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2664.598090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.598090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.233378 (E_RNA) where: Base-Base interactions energy: -1845.156 where: short stacking energy: -797.920 Base-Backbone interact. energy: -1.154 local terms energy: -819.923423 where: bonds (distance) C4'-P energy: -152.444 bonds (distance) P-C4' energy: -154.896 flat angles C4'-P-C4' energy: -179.608 flat angles P-C4'-P energy: -106.505 tors. eta vs tors. theta energy: -226.471 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2432.123524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.123524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.624207 (E_RNA) where: Base-Base interactions energy: -1651.545 where: short stacking energy: -694.942 Base-Backbone interact. energy: -0.121 local terms energy: -781.958234 where: bonds (distance) C4'-P energy: -133.961 bonds (distance) P-C4' energy: -168.083 flat angles C4'-P-C4' energy: -167.877 flat angles P-C4'-P energy: -122.416 tors. eta vs tors. theta energy: -189.622 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2322.530119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.530119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.462683 (E_RNA) where: Base-Base interactions energy: -1583.857 where: short stacking energy: -684.604 Base-Backbone interact. energy: -4.781 local terms energy: -737.824828 where: bonds (distance) C4'-P energy: -145.182 bonds (distance) P-C4' energy: -141.492 flat angles C4'-P-C4' energy: -160.651 flat angles P-C4'-P energy: -100.539 tors. eta vs tors. theta energy: -189.961 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: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -2285.430800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.430800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.867348 (E_RNA) where: Base-Base interactions energy: -1545.334 where: short stacking energy: -659.733 Base-Backbone interact. energy: -3.337 local terms energy: -739.196049 where: bonds (distance) C4'-P energy: -143.130 bonds (distance) P-C4' energy: -158.582 flat angles C4'-P-C4' energy: -149.655 flat angles P-C4'-P energy: -111.187 tors. eta vs tors. theta energy: -176.641 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -2076.940390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.940390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.077409 (E_RNA) where: Base-Base interactions energy: -1377.875 where: short stacking energy: -598.570 Base-Backbone interact. energy: -1.358 local terms energy: -699.843848 where: bonds (distance) C4'-P energy: -140.916 bonds (distance) P-C4' energy: -139.511 flat angles C4'-P-C4' energy: -156.012 flat angles P-C4'-P energy: -115.635 tors. eta vs tors. theta energy: -147.770 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -2032.224029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.224029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.861054 (E_RNA) where: Base-Base interactions energy: -1378.653 where: short stacking energy: -575.592 Base-Backbone interact. energy: -1.430 local terms energy: -653.778055 where: bonds (distance) C4'-P energy: -131.775 bonds (distance) P-C4' energy: -125.423 flat angles C4'-P-C4' energy: -149.130 flat angles P-C4'-P energy: -88.942 tors. eta vs tors. theta energy: -158.508 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1933.728778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.728778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.894621 (E_RNA) where: Base-Base interactions energy: -1319.603 where: short stacking energy: -549.756 Base-Backbone interact. energy: -5.348 local terms energy: -617.944109 where: bonds (distance) C4'-P energy: -126.921 bonds (distance) P-C4' energy: -137.477 flat angles C4'-P-C4' energy: -145.960 flat angles P-C4'-P energy: -78.909 tors. eta vs tors. theta energy: -128.677 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1877.728916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.728916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.035540 (E_RNA) where: Base-Base interactions energy: -1294.017 where: short stacking energy: -524.231 Base-Backbone interact. energy: 8.503 local terms energy: -597.521989 where: bonds (distance) C4'-P energy: -119.518 bonds (distance) P-C4' energy: -122.090 flat angles C4'-P-C4' energy: -137.608 flat angles P-C4'-P energy: -91.182 tors. eta vs tors. theta energy: -127.125 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2899.001271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.001271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.941199 (E_RNA) where: Base-Base interactions energy: -1998.324 where: short stacking energy: -852.172 Base-Backbone interact. energy: -2.512 local terms energy: -900.105247 where: bonds (distance) C4'-P energy: -165.692 bonds (distance) P-C4' energy: -178.713 flat angles C4'-P-C4' energy: -188.486 flat angles P-C4'-P energy: -124.345 tors. eta vs tors. theta energy: -242.869 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: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2777.665240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.665240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.112745 (E_RNA) where: Base-Base interactions energy: -1924.408 where: short stacking energy: -796.686 Base-Backbone interact. energy: -0.281 local terms energy: -855.423407 where: bonds (distance) C4'-P energy: -138.720 bonds (distance) P-C4' energy: -173.497 flat angles C4'-P-C4' energy: -181.823 flat angles P-C4'-P energy: -122.812 tors. eta vs tors. theta energy: -238.570 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2672.355209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.355209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.142353 (E_RNA) where: Base-Base interactions energy: -1837.199 where: short stacking energy: -789.998 Base-Backbone interact. energy: -1.760 local terms energy: -836.183433 where: bonds (distance) C4'-P energy: -149.749 bonds (distance) P-C4' energy: -169.700 flat angles C4'-P-C4' energy: -177.334 flat angles P-C4'-P energy: -109.025 tors. eta vs tors. theta energy: -230.375 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2453.725400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.725400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.129929 (E_RNA) where: Base-Base interactions energy: -1678.210 where: short stacking energy: -711.186 Base-Backbone interact. energy: -0.218 local terms energy: -776.701946 where: bonds (distance) C4'-P energy: -140.297 bonds (distance) P-C4' energy: -154.638 flat angles C4'-P-C4' energy: -169.117 flat angles P-C4'-P energy: -107.683 tors. eta vs tors. theta energy: -204.966 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2349.274005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.274005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.820601 (E_RNA) where: Base-Base interactions energy: -1628.274 where: short stacking energy: -674.136 Base-Backbone interact. energy: -1.659 local terms energy: -720.887319 where: bonds (distance) C4'-P energy: -136.531 bonds (distance) P-C4' energy: -134.889 flat angles C4'-P-C4' energy: -152.312 flat angles P-C4'-P energy: -106.314 tors. eta vs tors. theta energy: -190.842 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -2306.626325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.626325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.271254 (E_RNA) where: Base-Base interactions energy: -1584.412 where: short stacking energy: -689.402 Base-Backbone interact. energy: 3.541 local terms energy: -727.400013 where: bonds (distance) C4'-P energy: -138.129 bonds (distance) P-C4' energy: -139.880 flat angles C4'-P-C4' energy: -146.539 flat angles P-C4'-P energy: -106.795 tors. eta vs tors. theta energy: -196.056 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -2119.534920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.534920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.629165 (E_RNA) where: Base-Base interactions energy: -1398.384 where: short stacking energy: -625.824 Base-Backbone interact. energy: -4.505 local terms energy: -718.739923 where: bonds (distance) C4'-P energy: -147.386 bonds (distance) P-C4' energy: -158.374 flat angles C4'-P-C4' energy: -159.348 flat angles P-C4'-P energy: -95.131 tors. eta vs tors. theta energy: -158.501 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -2062.748039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.748039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.247519 (E_RNA) where: Base-Base interactions energy: -1402.338 where: short stacking energy: -578.396 Base-Backbone interact. energy: -0.820 local terms energy: -662.089760 where: bonds (distance) C4'-P energy: -130.021 bonds (distance) P-C4' energy: -130.536 flat angles C4'-P-C4' energy: -147.943 flat angles P-C4'-P energy: -89.583 tors. eta vs tors. theta energy: -164.006 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1917.020425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.020425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.981584 (E_RNA) where: Base-Base interactions energy: -1315.141 where: short stacking energy: -555.682 Base-Backbone interact. energy: 0.673 local terms energy: -606.513086 where: bonds (distance) C4'-P energy: -125.007 bonds (distance) P-C4' energy: -118.777 flat angles C4'-P-C4' energy: -142.614 flat angles P-C4'-P energy: -84.753 tors. eta vs tors. theta energy: -135.361 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1890.531965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.531965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.616457 (E_RNA) where: Base-Base interactions energy: -1290.530 where: short stacking energy: -515.618 Base-Backbone interact. energy: -0.526 local terms energy: -602.560195 where: bonds (distance) C4'-P energy: -110.143 bonds (distance) P-C4' energy: -128.839 flat angles C4'-P-C4' energy: -153.598 flat angles P-C4'-P energy: -75.895 tors. eta vs tors. theta energy: -134.086 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: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2904.719963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.719963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.346255 (E_RNA) where: Base-Base interactions energy: -1996.661 where: short stacking energy: -855.626 Base-Backbone interact. energy: -1.493 local terms energy: -908.191619 where: bonds (distance) C4'-P energy: -164.208 bonds (distance) P-C4' energy: -196.636 flat angles C4'-P-C4' energy: -188.662 flat angles P-C4'-P energy: -118.924 tors. eta vs tors. theta energy: -239.762 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2747.588647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.588647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.991851 (E_RNA) where: Base-Base interactions energy: -1868.558 where: short stacking energy: -812.689 Base-Backbone interact. energy: -3.209 local terms energy: -878.225111 where: bonds (distance) C4'-P energy: -158.847 bonds (distance) P-C4' energy: -164.458 flat angles C4'-P-C4' energy: -188.019 flat angles P-C4'-P energy: -117.392 tors. eta vs tors. theta energy: -249.510 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: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2651.001144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.001144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.902111 (E_RNA) where: Base-Base interactions energy: -1814.588 where: short stacking energy: -796.863 Base-Backbone interact. energy: -0.127 local terms energy: -838.187478 where: bonds (distance) C4'-P energy: -147.148 bonds (distance) P-C4' energy: -167.287 flat angles C4'-P-C4' energy: -173.405 flat angles P-C4'-P energy: -120.021 tors. eta vs tors. theta energy: -230.326 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2472.091682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.091682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.630695 (E_RNA) where: Base-Base interactions energy: -1677.498 where: short stacking energy: -716.363 Base-Backbone interact. energy: 4.408 local terms energy: -800.541127 where: bonds (distance) C4'-P energy: -147.336 bonds (distance) P-C4' energy: -157.446 flat angles C4'-P-C4' energy: -181.330 flat angles P-C4'-P energy: -102.361 tors. eta vs tors. theta energy: -212.068 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: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -2342.017814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.017814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.767737 (E_RNA) where: Base-Base interactions energy: -1589.386 where: short stacking energy: -675.480 Base-Backbone interact. energy: 1.811 local terms energy: -757.192623 where: bonds (distance) C4'-P energy: -144.865 bonds (distance) P-C4' energy: -143.127 flat angles C4'-P-C4' energy: -169.601 flat angles P-C4'-P energy: -111.620 tors. eta vs tors. theta energy: -187.981 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: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2295.222292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.222292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.236277 (E_RNA) where: Base-Base interactions energy: -1572.612 where: short stacking energy: -682.859 Base-Backbone interact. energy: -2.602 local terms energy: -722.022827 where: bonds (distance) C4'-P energy: -145.923 bonds (distance) P-C4' energy: -131.762 flat angles C4'-P-C4' energy: -155.042 flat angles P-C4'-P energy: -103.586 tors. eta vs tors. theta energy: -185.710 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: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -2096.108398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.108398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.668787 (E_RNA) where: Base-Base interactions energy: -1395.478 where: short stacking energy: -590.300 Base-Backbone interact. energy: -2.375 local terms energy: -699.815666 where: bonds (distance) C4'-P energy: -144.589 bonds (distance) P-C4' energy: -137.558 flat angles C4'-P-C4' energy: -150.362 flat angles P-C4'-P energy: -106.927 tors. eta vs tors. theta energy: -160.379 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -2045.772615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.772615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.086684 (E_RNA) where: Base-Base interactions energy: -1378.980 where: short stacking energy: -599.534 Base-Backbone interact. energy: 1.032 local terms energy: -673.139169 where: bonds (distance) C4'-P energy: -140.362 bonds (distance) P-C4' energy: -130.617 flat angles C4'-P-C4' energy: -148.170 flat angles P-C4'-P energy: -92.767 tors. eta vs tors. theta energy: -161.223 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: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1943.933665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.933665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.053842 (E_RNA) where: Base-Base interactions energy: -1326.037 where: short stacking energy: -553.494 Base-Backbone interact. energy: 2.663 local terms energy: -625.680473 where: bonds (distance) C4'-P energy: -119.791 bonds (distance) P-C4' energy: -133.358 flat angles C4'-P-C4' energy: -140.235 flat angles P-C4'-P energy: -102.214 tors. eta vs tors. theta energy: -130.082 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1873.800947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.800947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.207472 (E_RNA) where: Base-Base interactions energy: -1288.528 where: short stacking energy: -518.493 Base-Backbone interact. energy: -2.063 local terms energy: -585.615980 where: bonds (distance) C4'-P energy: -123.555 bonds (distance) P-C4' energy: -132.567 flat angles C4'-P-C4' energy: -128.395 flat angles P-C4'-P energy: -74.541 tors. eta vs tors. theta energy: -126.559 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: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2880.161955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.161955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.643155 (E_RNA) where: Base-Base interactions energy: -1997.539 where: short stacking energy: -845.506 Base-Backbone interact. energy: -0.949 local terms energy: -883.155295 where: bonds (distance) C4'-P energy: -155.616 bonds (distance) P-C4' energy: -171.108 flat angles C4'-P-C4' energy: -188.144 flat angles P-C4'-P energy: -125.438 tors. eta vs tors. theta energy: -242.850 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2780.802605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.802605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.936936 (E_RNA) where: Base-Base interactions energy: -1910.332 where: short stacking energy: -821.575 Base-Backbone interact. energy: -3.098 local terms energy: -869.507151 where: bonds (distance) C4'-P energy: -160.869 bonds (distance) P-C4' energy: -152.639 flat angles C4'-P-C4' energy: -182.845 flat angles P-C4'-P energy: -125.107 tors. eta vs tors. theta energy: -248.047 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2650.496965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.496965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.596155 (E_RNA) where: Base-Base interactions energy: -1838.402 where: short stacking energy: -777.574 Base-Backbone interact. energy: -3.248 local terms energy: -810.946792 where: bonds (distance) C4'-P energy: -136.657 bonds (distance) P-C4' energy: -152.552 flat angles C4'-P-C4' energy: -179.288 flat angles P-C4'-P energy: -114.266 tors. eta vs tors. theta energy: -228.183 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2495.576372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.576372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.648445 (E_RNA) where: Base-Base interactions energy: -1718.216 where: short stacking energy: -706.196 Base-Backbone interact. energy: 0.207 local terms energy: -780.639823 where: bonds (distance) C4'-P energy: -143.100 bonds (distance) P-C4' energy: -152.083 flat angles C4'-P-C4' energy: -168.137 flat angles P-C4'-P energy: -115.665 tors. eta vs tors. theta energy: -201.654 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: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2329.404783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.404783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.713108 (E_RNA) where: Base-Base interactions energy: -1594.009 where: short stacking energy: -708.232 Base-Backbone interact. energy: 0.984 local terms energy: -737.688599 where: bonds (distance) C4'-P energy: -144.029 bonds (distance) P-C4' energy: -128.400 flat angles C4'-P-C4' energy: -159.170 flat angles P-C4'-P energy: -111.067 tors. eta vs tors. theta energy: -195.022 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: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -2267.321630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.321630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.042923 (E_RNA) where: Base-Base interactions energy: -1550.098 where: short stacking energy: -655.739 Base-Backbone interact. energy: 1.883 local terms energy: -721.827261 where: bonds (distance) C4'-P energy: -148.859 bonds (distance) P-C4' energy: -114.038 flat angles C4'-P-C4' energy: -161.035 flat angles P-C4'-P energy: -112.908 tors. eta vs tors. theta energy: -184.987 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: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -2122.305875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.305875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.293317 (E_RNA) where: Base-Base interactions energy: -1400.954 where: short stacking energy: -590.828 Base-Backbone interact. energy: 0.025 local terms energy: -725.363637 where: bonds (distance) C4'-P energy: -135.618 bonds (distance) P-C4' energy: -155.446 flat angles C4'-P-C4' energy: -162.666 flat angles P-C4'-P energy: -103.844 tors. eta vs tors. theta energy: -167.789 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -2000.070104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.070104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.443007 (E_RNA) where: Base-Base interactions energy: -1354.184 where: short stacking energy: -582.129 Base-Backbone interact. energy: 0.924 local terms energy: -649.182989 where: bonds (distance) C4'-P energy: -129.887 bonds (distance) P-C4' energy: -140.644 flat angles C4'-P-C4' energy: -136.632 flat angles P-C4'-P energy: -90.931 tors. eta vs tors. theta energy: -151.089 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1874.239969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.239969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.581998 (E_RNA) where: Base-Base interactions energy: -1295.457 where: short stacking energy: -522.643 Base-Backbone interact. energy: 2.232 local terms energy: -587.357879 where: bonds (distance) C4'-P energy: -122.346 bonds (distance) P-C4' energy: -134.044 flat angles C4'-P-C4' energy: -136.872 flat angles P-C4'-P energy: -63.289 tors. eta vs tors. theta energy: -130.806 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: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1836.710876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.710876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.445957 (E_RNA) where: Base-Base interactions energy: -1251.521 where: short stacking energy: -501.399 Base-Backbone interact. energy: -2.357 local terms energy: -591.568132 where: bonds (distance) C4'-P energy: -120.469 bonds (distance) P-C4' energy: -146.688 flat angles C4'-P-C4' energy: -123.864 flat angles P-C4'-P energy: -75.122 tors. eta vs tors. theta energy: -125.425 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2789.769128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.769128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.686169 (E_RNA) where: Base-Base interactions energy: -1912.232 where: short stacking energy: -829.377 Base-Backbone interact. energy: -2.749 local terms energy: -878.705812 where: bonds (distance) C4'-P energy: -163.237 bonds (distance) P-C4' energy: -163.106 flat angles C4'-P-C4' energy: -186.034 flat angles P-C4'-P energy: -127.575 tors. eta vs tors. theta energy: -238.754 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: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2841.174036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.174036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.021665 (E_RNA) where: Base-Base interactions energy: -1965.970 where: short stacking energy: -812.428 Base-Backbone interact. energy: 0.840 local terms energy: -877.892080 where: bonds (distance) C4'-P energy: -156.385 bonds (distance) P-C4' energy: -154.244 flat angles C4'-P-C4' energy: -192.251 flat angles P-C4'-P energy: -121.557 tors. eta vs tors. theta energy: -253.454 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2663.316453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.316453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.799252 (E_RNA) where: Base-Base interactions energy: -1842.061 where: short stacking energy: -765.039 Base-Backbone interact. energy: 0.690 local terms energy: -823.428920 where: bonds (distance) C4'-P energy: -159.698 bonds (distance) P-C4' energy: -153.988 flat angles C4'-P-C4' energy: -160.844 flat angles P-C4'-P energy: -122.982 tors. eta vs tors. theta energy: -225.917 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: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2440.037070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.037070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.158898 (E_RNA) where: Base-Base interactions energy: -1652.936 where: short stacking energy: -712.793 Base-Backbone interact. energy: -3.347 local terms energy: -785.876150 where: bonds (distance) C4'-P energy: -142.792 bonds (distance) P-C4' energy: -150.787 flat angles C4'-P-C4' energy: -171.714 flat angles P-C4'-P energy: -114.475 tors. eta vs tors. theta energy: -206.109 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2359.425859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.425859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.919340 (E_RNA) where: Base-Base interactions energy: -1607.694 where: short stacking energy: -680.397 Base-Backbone interact. energy: 0.411 local terms energy: -754.636594 where: bonds (distance) C4'-P energy: -143.124 bonds (distance) P-C4' energy: -153.811 flat angles C4'-P-C4' energy: -153.687 flat angles P-C4'-P energy: -117.725 tors. eta vs tors. theta energy: -186.290 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2250.263993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.263993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.934691 (E_RNA) where: Base-Base interactions energy: -1546.635 where: short stacking energy: -632.959 Base-Backbone interact. energy: -2.394 local terms energy: -703.905276 where: bonds (distance) C4'-P energy: -146.876 bonds (distance) P-C4' energy: -132.977 flat angles C4'-P-C4' energy: -148.341 flat angles P-C4'-P energy: -91.367 tors. eta vs tors. theta energy: -184.344 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2133.224650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.224650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.335285 (E_RNA) where: Base-Base interactions energy: -1448.680 where: short stacking energy: -620.156 Base-Backbone interact. energy: 1.972 local terms energy: -689.627021 where: bonds (distance) C4'-P energy: -116.227 bonds (distance) P-C4' energy: -145.891 flat angles C4'-P-C4' energy: -158.796 flat angles P-C4'-P energy: -94.022 tors. eta vs tors. theta energy: -174.691 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: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1994.619443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.619443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.057264 (E_RNA) where: Base-Base interactions energy: -1356.468 where: short stacking energy: -578.356 Base-Backbone interact. energy: -0.013 local terms energy: -641.576091 where: bonds (distance) C4'-P energy: -139.711 bonds (distance) P-C4' energy: -120.547 flat angles C4'-P-C4' energy: -137.560 flat angles P-C4'-P energy: -90.811 tors. eta vs tors. theta energy: -152.946 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: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1917.029926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.029926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.945207 (E_RNA) where: Base-Base interactions energy: -1331.846 where: short stacking energy: -562.328 Base-Backbone interact. energy: 4.148 local terms energy: -594.247055 where: bonds (distance) C4'-P energy: -124.742 bonds (distance) P-C4' energy: -128.839 flat angles C4'-P-C4' energy: -135.090 flat angles P-C4'-P energy: -65.266 tors. eta vs tors. theta energy: -140.311 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1806.502824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.502824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.901596 (E_RNA) where: Base-Base interactions energy: -1235.671 where: short stacking energy: -508.280 Base-Backbone interact. energy: -0.772 local terms energy: -573.458605 where: bonds (distance) C4'-P energy: -113.264 bonds (distance) P-C4' energy: -114.053 flat angles C4'-P-C4' energy: -135.065 flat angles P-C4'-P energy: -87.514 tors. eta vs tors. theta energy: -123.562 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: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2819.320914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.320914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.908142 (E_RNA) where: Base-Base interactions energy: -1925.103 where: short stacking energy: -810.910 Base-Backbone interact. energy: -3.189 local terms energy: -893.616333 where: bonds (distance) C4'-P energy: -166.266 bonds (distance) P-C4' energy: -159.822 flat angles C4'-P-C4' energy: -189.565 flat angles P-C4'-P energy: -132.523 tors. eta vs tors. theta energy: -245.440 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: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2839.792405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.792405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.413287 (E_RNA) where: Base-Base interactions energy: -1985.457 where: short stacking energy: -830.930 Base-Backbone interact. energy: 0.792 local terms energy: -856.747453 where: bonds (distance) C4'-P energy: -151.987 bonds (distance) P-C4' energy: -163.687 flat angles C4'-P-C4' energy: -180.843 flat angles P-C4'-P energy: -120.614 tors. eta vs tors. theta energy: -239.617 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2627.199995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.199995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.124062 (E_RNA) where: Base-Base interactions energy: -1821.115 where: short stacking energy: -791.702 Base-Backbone interact. energy: 1.587 local terms energy: -809.596027 where: bonds (distance) C4'-P energy: -149.249 bonds (distance) P-C4' energy: -141.706 flat angles C4'-P-C4' energy: -168.067 flat angles P-C4'-P energy: -113.107 tors. eta vs tors. theta energy: -237.467 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: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2441.182279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.182279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.032860 (E_RNA) where: Base-Base interactions energy: -1670.030 where: short stacking energy: -725.090 Base-Backbone interact. energy: -0.983 local terms energy: -772.020676 where: bonds (distance) C4'-P energy: -134.565 bonds (distance) P-C4' energy: -155.036 flat angles C4'-P-C4' energy: -167.667 flat angles P-C4'-P energy: -107.523 tors. eta vs tors. theta energy: -207.230 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2353.001901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.001901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.544568 (E_RNA) where: Base-Base interactions energy: -1612.254 where: short stacking energy: -700.920 Base-Backbone interact. energy: -0.916 local terms energy: -741.374092 where: bonds (distance) C4'-P energy: -144.627 bonds (distance) P-C4' energy: -134.752 flat angles C4'-P-C4' energy: -166.788 flat angles P-C4'-P energy: -106.531 tors. eta vs tors. theta energy: -188.676 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -2239.310767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.310767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.159870 (E_RNA) where: Base-Base interactions energy: -1509.053 where: short stacking energy: -597.145 Base-Backbone interact. energy: 7.280 local terms energy: -739.386753 where: bonds (distance) C4'-P energy: -149.870 bonds (distance) P-C4' energy: -147.400 flat angles C4'-P-C4' energy: -155.657 flat angles P-C4'-P energy: -111.638 tors. eta vs tors. theta energy: -174.822 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2130.568692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.568692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.378756 (E_RNA) where: Base-Base interactions energy: -1434.224 where: short stacking energy: -583.841 Base-Backbone interact. energy: 3.228 local terms energy: -702.382182 where: bonds (distance) C4'-P energy: -145.966 bonds (distance) P-C4' energy: -138.142 flat angles C4'-P-C4' energy: -169.505 flat angles P-C4'-P energy: -91.506 tors. eta vs tors. theta energy: -157.263 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: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1971.790467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.790467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.478900 (E_RNA) where: Base-Base interactions energy: -1337.406 where: short stacking energy: -549.526 Base-Backbone interact. energy: 7.230 local terms energy: -643.302802 where: bonds (distance) C4'-P energy: -129.927 bonds (distance) P-C4' energy: -153.368 flat angles C4'-P-C4' energy: -145.610 flat angles P-C4'-P energy: -87.686 tors. eta vs tors. theta energy: -126.712 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: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1916.907784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.907784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.418861 (E_RNA) where: Base-Base interactions energy: -1266.486 where: short stacking energy: -565.087 Base-Backbone interact. energy: -1.323 local terms energy: -653.609973 where: bonds (distance) C4'-P energy: -137.952 bonds (distance) P-C4' energy: -139.274 flat angles C4'-P-C4' energy: -138.457 flat angles P-C4'-P energy: -86.664 tors. eta vs tors. theta energy: -151.262 Dist. restrs. and SS energy: 4.511 (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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1848.054402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.054402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.010880 (E_RNA) where: Base-Base interactions energy: -1252.654 where: short stacking energy: -513.864 Base-Backbone interact. energy: 4.188 local terms energy: -603.544388 where: bonds (distance) C4'-P energy: -130.346 bonds (distance) P-C4' energy: -127.498 flat angles C4'-P-C4' energy: -142.469 flat angles P-C4'-P energy: -75.810 tors. eta vs tors. theta energy: -127.421 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2835.853604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.853604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.414395 (E_RNA) where: Base-Base interactions energy: -1945.768 where: short stacking energy: -832.747 Base-Backbone interact. energy: -4.798 local terms energy: -888.847433 where: bonds (distance) C4'-P energy: -152.170 bonds (distance) P-C4' energy: -167.100 flat angles C4'-P-C4' energy: -185.339 flat angles P-C4'-P energy: -136.286 tors. eta vs tors. theta energy: -247.952 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2808.084955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.084955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.027996 (E_RNA) where: Base-Base interactions energy: -1942.963 where: short stacking energy: -815.617 Base-Backbone interact. energy: -4.682 local terms energy: -862.383365 where: bonds (distance) C4'-P energy: -168.739 bonds (distance) P-C4' energy: -156.771 flat angles C4'-P-C4' energy: -177.029 flat angles P-C4'-P energy: -120.561 tors. eta vs tors. theta energy: -239.284 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: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2663.171070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.171070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.663994 (E_RNA) where: Base-Base interactions energy: -1870.881 where: short stacking energy: -816.055 Base-Backbone interact. energy: -1.925 local terms energy: -792.858509 where: bonds (distance) C4'-P energy: -142.760 bonds (distance) P-C4' energy: -129.347 flat angles C4'-P-C4' energy: -170.037 flat angles P-C4'-P energy: -112.283 tors. eta vs tors. theta energy: -238.431 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2442.720741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.720741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.911617 (E_RNA) where: Base-Base interactions energy: -1658.933 where: short stacking energy: -742.008 Base-Backbone interact. energy: -0.220 local terms energy: -784.758780 where: bonds (distance) C4'-P energy: -126.247 bonds (distance) P-C4' energy: -151.356 flat angles C4'-P-C4' energy: -176.788 flat angles P-C4'-P energy: -128.720 tors. eta vs tors. theta energy: -201.647 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2393.197582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.197582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.038737 (E_RNA) where: Base-Base interactions energy: -1615.140 where: short stacking energy: -684.563 Base-Backbone interact. energy: 5.649 local terms energy: -785.547967 where: bonds (distance) C4'-P energy: -167.179 bonds (distance) P-C4' energy: -134.652 flat angles C4'-P-C4' energy: -158.350 flat angles P-C4'-P energy: -119.918 tors. eta vs tors. theta energy: -205.449 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2280.764664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.764664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.170830 (E_RNA) where: Base-Base interactions energy: -1576.279 where: short stacking energy: -682.902 Base-Backbone interact. energy: -3.096 local terms energy: -702.795634 where: bonds (distance) C4'-P energy: -131.660 bonds (distance) P-C4' energy: -123.223 flat angles C4'-P-C4' energy: -165.654 flat angles P-C4'-P energy: -78.574 tors. eta vs tors. theta energy: -203.685 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: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -2169.545385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.545385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.574145 (E_RNA) where: Base-Base interactions energy: -1458.126 where: short stacking energy: -641.441 Base-Backbone interact. energy: -4.276 local terms energy: -709.171901 where: bonds (distance) C4'-P energy: -139.927 bonds (distance) P-C4' energy: -144.288 flat angles C4'-P-C4' energy: -159.771 flat angles P-C4'-P energy: -96.996 tors. eta vs tors. theta energy: -168.190 Dist. restrs. and SS energy: 2.029 (S_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: 118 Temperature: 1.250000 Total energy: -1971.828636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.828636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.242446 (E_RNA) where: Base-Base interactions energy: -1321.683 where: short stacking energy: -545.504 Base-Backbone interact. energy: -4.040 local terms energy: -650.519746 where: bonds (distance) C4'-P energy: -138.493 bonds (distance) P-C4' energy: -130.372 flat angles C4'-P-C4' energy: -151.529 flat angles P-C4'-P energy: -100.084 tors. eta vs tors. theta energy: -130.043 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1917.069421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.069421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.830697 (E_RNA) where: Base-Base interactions energy: -1329.570 where: short stacking energy: -547.132 Base-Backbone interact. energy: -2.407 local terms energy: -589.852740 where: bonds (distance) C4'-P energy: -117.483 bonds (distance) P-C4' energy: -123.146 flat angles C4'-P-C4' energy: -134.038 flat angles P-C4'-P energy: -81.718 tors. eta vs tors. theta energy: -133.467 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1822.046832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.046832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.672946 (E_RNA) where: Base-Base interactions energy: -1229.929 where: short stacking energy: -471.478 Base-Backbone interact. energy: -1.554 local terms energy: -597.189542 where: bonds (distance) C4'-P energy: -128.341 bonds (distance) P-C4' energy: -108.812 flat angles C4'-P-C4' energy: -143.758 flat angles P-C4'-P energy: -86.480 tors. eta vs tors. theta energy: -129.798 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2835.003429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.003429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.614637 (E_RNA) where: Base-Base interactions energy: -1951.932 where: short stacking energy: -828.409 Base-Backbone interact. energy: -4.238 local terms energy: -881.444046 where: bonds (distance) C4'-P energy: -161.893 bonds (distance) P-C4' energy: -166.262 flat angles C4'-P-C4' energy: -178.088 flat angles P-C4'-P energy: -119.684 tors. eta vs tors. theta energy: -255.517 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: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2794.732701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.732701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.226868 (E_RNA) where: Base-Base interactions energy: -1932.996 where: short stacking energy: -790.972 Base-Backbone interact. energy: -5.388 local terms energy: -857.843167 where: bonds (distance) C4'-P energy: -151.737 bonds (distance) P-C4' energy: -165.095 flat angles C4'-P-C4' energy: -176.768 flat angles P-C4'-P energy: -128.802 tors. eta vs tors. theta energy: -235.440 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2703.860759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.860759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.641530 (E_RNA) where: Base-Base interactions energy: -1871.575 where: short stacking energy: -799.359 Base-Backbone interact. energy: -1.060 local terms energy: -834.006084 where: bonds (distance) C4'-P energy: -148.804 bonds (distance) P-C4' energy: -149.107 flat angles C4'-P-C4' energy: -176.862 flat angles P-C4'-P energy: -120.423 tors. eta vs tors. theta energy: -238.810 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2448.712292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.712292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.964806 (E_RNA) where: Base-Base interactions energy: -1654.148 where: short stacking energy: -729.461 Base-Backbone interact. energy: 2.303 local terms energy: -799.119717 where: bonds (distance) C4'-P energy: -163.078 bonds (distance) P-C4' energy: -146.313 flat angles C4'-P-C4' energy: -177.229 flat angles P-C4'-P energy: -115.438 tors. eta vs tors. theta energy: -197.062 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2334.908414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.908414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.735796 (E_RNA) where: Base-Base interactions energy: -1615.208 where: short stacking energy: -707.477 Base-Backbone interact. energy: -0.170 local terms energy: -721.357775 where: bonds (distance) C4'-P energy: -135.027 bonds (distance) P-C4' energy: -126.899 flat angles C4'-P-C4' energy: -154.288 flat angles P-C4'-P energy: -104.763 tors. eta vs tors. theta energy: -200.381 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -2209.160174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.160174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.048633 (E_RNA) where: Base-Base interactions energy: -1518.724 where: short stacking energy: -634.494 Base-Backbone interact. energy: 1.932 local terms energy: -694.256978 where: bonds (distance) C4'-P energy: -122.485 bonds (distance) P-C4' energy: -151.796 flat angles C4'-P-C4' energy: -162.165 flat angles P-C4'-P energy: -102.557 tors. eta vs tors. theta energy: -155.254 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -2125.785868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.785868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.426321 (E_RNA) where: Base-Base interactions energy: -1432.560 where: short stacking energy: -616.109 Base-Backbone interact. energy: 2.293 local terms energy: -698.159406 where: bonds (distance) C4'-P energy: -115.848 bonds (distance) P-C4' energy: -142.037 flat angles C4'-P-C4' energy: -165.437 flat angles P-C4'-P energy: -97.259 tors. eta vs tors. theta energy: -177.578 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1994.697714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.697714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.443696 (E_RNA) where: Base-Base interactions energy: -1361.580 where: short stacking energy: -572.060 Base-Backbone interact. energy: -3.047 local terms energy: -631.816873 where: bonds (distance) C4'-P energy: -127.797 bonds (distance) P-C4' energy: -137.250 flat angles C4'-P-C4' energy: -128.899 flat angles P-C4'-P energy: -88.997 tors. eta vs tors. theta energy: -148.874 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1922.808391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.808391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.969957 (E_RNA) where: Base-Base interactions energy: -1295.219 where: short stacking energy: -530.093 Base-Backbone interact. energy: 1.270 local terms energy: -631.020829 where: bonds (distance) C4'-P energy: -122.460 bonds (distance) P-C4' energy: -120.492 flat angles C4'-P-C4' energy: -145.765 flat angles P-C4'-P energy: -98.234 tors. eta vs tors. theta energy: -144.070 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: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1812.961093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.961093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.931335 (E_RNA) where: Base-Base interactions energy: -1237.843 where: short stacking energy: -506.219 Base-Backbone interact. energy: -0.089 local terms energy: -577.998995 where: bonds (distance) C4'-P energy: -126.625 bonds (distance) P-C4' energy: -133.505 flat angles C4'-P-C4' energy: -150.049 flat angles P-C4'-P energy: -59.222 tors. eta vs tors. theta energy: -108.599 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: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2826.885302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.885302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.380100 (E_RNA) where: Base-Base interactions energy: -1942.853 where: short stacking energy: -828.510 Base-Backbone interact. energy: -0.058 local terms energy: -886.469451 where: bonds (distance) C4'-P energy: -166.830 bonds (distance) P-C4' energy: -166.380 flat angles C4'-P-C4' energy: -193.796 flat angles P-C4'-P energy: -111.120 tors. eta vs tors. theta energy: -248.344 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2827.014002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.014002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.034131 (E_RNA) where: Base-Base interactions energy: -1950.495 where: short stacking energy: -819.353 Base-Backbone interact. energy: -8.929 local terms energy: -868.610108 where: bonds (distance) C4'-P energy: -163.470 bonds (distance) P-C4' energy: -170.016 flat angles C4'-P-C4' energy: -173.867 flat angles P-C4'-P energy: -119.570 tors. eta vs tors. theta energy: -241.686 Dist. restrs. and SS energy: 1.020 (S_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: -2701.518314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.518314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.753452 (E_RNA) where: Base-Base interactions energy: -1859.194 where: short stacking energy: -798.004 Base-Backbone interact. energy: 0.510 local terms energy: -845.069549 where: bonds (distance) C4'-P energy: -157.623 bonds (distance) P-C4' energy: -144.268 flat angles C4'-P-C4' energy: -181.315 flat angles P-C4'-P energy: -121.537 tors. eta vs tors. theta energy: -240.326 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2451.463643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.463643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.724718 (E_RNA) where: Base-Base interactions energy: -1669.963 where: short stacking energy: -716.801 Base-Backbone interact. energy: -1.506 local terms energy: -782.255428 where: bonds (distance) C4'-P energy: -128.833 bonds (distance) P-C4' energy: -148.982 flat angles C4'-P-C4' energy: -177.530 flat angles P-C4'-P energy: -114.257 tors. eta vs tors. theta energy: -212.653 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: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2321.499538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.499538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.557800 (E_RNA) where: Base-Base interactions energy: -1582.624 where: short stacking energy: -684.074 Base-Backbone interact. energy: 3.191 local terms energy: -744.124364 where: bonds (distance) C4'-P energy: -141.855 bonds (distance) P-C4' energy: -144.311 flat angles C4'-P-C4' energy: -160.338 flat angles P-C4'-P energy: -107.316 tors. eta vs tors. theta energy: -190.305 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -2211.133575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.133575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.978097 (E_RNA) where: Base-Base interactions energy: -1498.480 where: short stacking energy: -621.996 Base-Backbone interact. energy: -1.391 local terms energy: -713.107026 where: bonds (distance) C4'-P energy: -140.068 bonds (distance) P-C4' energy: -140.281 flat angles C4'-P-C4' energy: -161.284 flat angles P-C4'-P energy: -97.147 tors. eta vs tors. theta energy: -174.327 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2122.318607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.318607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.493424 (E_RNA) where: Base-Base interactions energy: -1441.967 where: short stacking energy: -616.843 Base-Backbone interact. energy: 5.414 local terms energy: -687.940291 where: bonds (distance) C4'-P energy: -123.918 bonds (distance) P-C4' energy: -117.344 flat angles C4'-P-C4' energy: -156.199 flat angles P-C4'-P energy: -116.729 tors. eta vs tors. theta energy: -173.750 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -2000.739253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.739253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.342299 (E_RNA) where: Base-Base interactions energy: -1372.777 where: short stacking energy: -577.907 Base-Backbone interact. energy: -1.505 local terms energy: -629.060563 where: bonds (distance) C4'-P energy: -124.185 bonds (distance) P-C4' energy: -121.523 flat angles C4'-P-C4' energy: -148.458 flat angles P-C4'-P energy: -88.776 tors. eta vs tors. theta energy: -146.120 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1912.076471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.076471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.840447 (E_RNA) where: Base-Base interactions energy: -1307.056 where: short stacking energy: -539.062 Base-Backbone interact. energy: -1.336 local terms energy: -612.447599 where: bonds (distance) C4'-P energy: -113.040 bonds (distance) P-C4' energy: -137.414 flat angles C4'-P-C4' energy: -151.934 flat angles P-C4'-P energy: -86.267 tors. eta vs tors. theta energy: -123.793 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: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1867.713231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.713231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.440805 (E_RNA) where: Base-Base interactions energy: -1263.030 where: short stacking energy: -537.142 Base-Backbone interact. energy: 0.301 local terms energy: -607.711774 where: bonds (distance) C4'-P energy: -91.633 bonds (distance) P-C4' energy: -151.995 flat angles C4'-P-C4' energy: -150.166 flat angles P-C4'-P energy: -89.251 tors. eta vs tors. theta energy: -124.666 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2812.404289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.404289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.783105 (E_RNA) where: Base-Base interactions energy: -1874.797 where: short stacking energy: -818.043 Base-Backbone interact. energy: -1.261 local terms energy: -939.724541 where: bonds (distance) C4'-P energy: -178.247 bonds (distance) P-C4' energy: -174.151 flat angles C4'-P-C4' energy: -191.990 flat angles P-C4'-P energy: -134.604 tors. eta vs tors. theta energy: -260.733 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2780.080970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.080970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.224740 (E_RNA) where: Base-Base interactions energy: -1923.202 where: short stacking energy: -817.358 Base-Backbone interact. energy: -2.145 local terms energy: -855.877470 where: bonds (distance) C4'-P energy: -154.156 bonds (distance) P-C4' energy: -163.310 flat angles C4'-P-C4' energy: -180.524 flat angles P-C4'-P energy: -117.719 tors. eta vs tors. theta energy: -240.169 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2697.788044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.788044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.768388 (E_RNA) where: Base-Base interactions energy: -1855.422 where: short stacking energy: -798.973 Base-Backbone interact. energy: 1.654 local terms energy: -845.000369 where: bonds (distance) C4'-P energy: -157.746 bonds (distance) P-C4' energy: -145.946 flat angles C4'-P-C4' energy: -187.363 flat angles P-C4'-P energy: -117.380 tors. eta vs tors. theta energy: -236.565 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2416.664317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.664317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.863830 (E_RNA) where: Base-Base interactions energy: -1642.393 where: short stacking energy: -720.440 Base-Backbone interact. energy: 5.471 local terms energy: -782.942424 where: bonds (distance) C4'-P energy: -130.142 bonds (distance) P-C4' energy: -155.282 flat angles C4'-P-C4' energy: -190.269 flat angles P-C4'-P energy: -103.893 tors. eta vs tors. theta energy: -203.356 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: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2345.044770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.044770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.214092 (E_RNA) where: Base-Base interactions energy: -1579.297 where: short stacking energy: -639.183 Base-Backbone interact. energy: -1.821 local terms energy: -766.096259 where: bonds (distance) C4'-P energy: -149.854 bonds (distance) P-C4' energy: -143.405 flat angles C4'-P-C4' energy: -176.140 flat angles P-C4'-P energy: -113.134 tors. eta vs tors. theta energy: -183.564 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -2205.308818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.308818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.045278 (E_RNA) where: Base-Base interactions energy: -1510.653 where: short stacking energy: -631.524 Base-Backbone interact. energy: -1.686 local terms energy: -694.706470 where: bonds (distance) C4'-P energy: -140.279 bonds (distance) P-C4' energy: -143.197 flat angles C4'-P-C4' energy: -155.157 flat angles P-C4'-P energy: -92.519 tors. eta vs tors. theta energy: -163.555 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -2110.267293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.267293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.843583 (E_RNA) where: Base-Base interactions energy: -1433.234 where: short stacking energy: -612.976 Base-Backbone interact. energy: 5.053 local terms energy: -684.662045 where: bonds (distance) C4'-P energy: -139.401 bonds (distance) P-C4' energy: -135.204 flat angles C4'-P-C4' energy: -140.512 flat angles P-C4'-P energy: -97.755 tors. eta vs tors. theta energy: -171.790 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1992.699568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.699568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.827007 (E_RNA) where: Base-Base interactions energy: -1319.932 where: short stacking energy: -576.865 Base-Backbone interact. energy: 1.302 local terms energy: -676.197011 where: bonds (distance) C4'-P energy: -126.782 bonds (distance) P-C4' energy: -141.614 flat angles C4'-P-C4' energy: -144.267 flat angles P-C4'-P energy: -100.979 tors. eta vs tors. theta energy: -162.555 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1880.337693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.337693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.109534 (E_RNA) where: Base-Base interactions energy: -1256.303 where: short stacking energy: -523.194 Base-Backbone interact. energy: 0.722 local terms energy: -627.528888 where: bonds (distance) C4'-P energy: -143.254 bonds (distance) P-C4' energy: -138.795 flat angles C4'-P-C4' energy: -119.789 flat angles P-C4'-P energy: -79.060 tors. eta vs tors. theta energy: -146.630 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1907.073529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.073529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.431544 (E_RNA) where: Base-Base interactions energy: -1320.413 where: short stacking energy: -547.449 Base-Backbone interact. energy: 2.660 local terms energy: -594.677923 where: bonds (distance) C4'-P energy: -120.117 bonds (distance) P-C4' energy: -138.628 flat angles C4'-P-C4' energy: -133.322 flat angles P-C4'-P energy: -71.112 tors. eta vs tors. theta energy: -131.499 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: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2809.988726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.988726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.771005 (E_RNA) where: Base-Base interactions energy: -1935.027 where: short stacking energy: -853.473 Base-Backbone interact. energy: 6.349 local terms energy: -884.093184 where: bonds (distance) C4'-P energy: -161.934 bonds (distance) P-C4' energy: -160.110 flat angles C4'-P-C4' energy: -189.844 flat angles P-C4'-P energy: -118.843 tors. eta vs tors. theta energy: -253.363 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2809.571325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.571325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.565121 (E_RNA) where: Base-Base interactions energy: -1947.540 where: short stacking energy: -802.171 Base-Backbone interact. energy: -4.251 local terms energy: -859.774175 where: bonds (distance) C4'-P energy: -169.580 bonds (distance) P-C4' energy: -161.280 flat angles C4'-P-C4' energy: -177.684 flat angles P-C4'-P energy: -116.559 tors. eta vs tors. theta energy: -234.672 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2683.490701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.490701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.876239 (E_RNA) where: Base-Base interactions energy: -1864.420 where: short stacking energy: -828.162 Base-Backbone interact. energy: 4.905 local terms energy: -827.361745 where: bonds (distance) C4'-P energy: -166.063 bonds (distance) P-C4' energy: -151.128 flat angles C4'-P-C4' energy: -179.284 flat angles P-C4'-P energy: -99.999 tors. eta vs tors. theta energy: -230.888 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: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2394.645827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.645827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.468996 (E_RNA) where: Base-Base interactions energy: -1625.688 where: short stacking energy: -695.373 Base-Backbone interact. energy: 2.526 local terms energy: -773.306364 where: bonds (distance) C4'-P energy: -126.283 bonds (distance) P-C4' energy: -162.181 flat angles C4'-P-C4' energy: -177.169 flat angles P-C4'-P energy: -107.501 tors. eta vs tors. theta energy: -200.172 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2316.608197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.608197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.184401 (E_RNA) where: Base-Base interactions energy: -1551.757 where: short stacking energy: -656.858 Base-Backbone interact. energy: -1.503 local terms energy: -764.924743 where: bonds (distance) C4'-P energy: -144.981 bonds (distance) P-C4' energy: -170.069 flat angles C4'-P-C4' energy: -171.337 flat angles P-C4'-P energy: -94.516 tors. eta vs tors. theta energy: -184.022 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -2196.527277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.527277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.736489 (E_RNA) where: Base-Base interactions energy: -1480.682 where: short stacking energy: -627.486 Base-Backbone interact. energy: -2.418 local terms energy: -715.635915 where: bonds (distance) C4'-P energy: -137.344 bonds (distance) P-C4' energy: -148.412 flat angles C4'-P-C4' energy: -164.872 flat angles P-C4'-P energy: -87.508 tors. eta vs tors. theta energy: -177.500 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: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2137.709092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.709092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.085482 (E_RNA) where: Base-Base interactions energy: -1472.167 where: short stacking energy: -681.029 Base-Backbone interact. energy: 5.286 local terms energy: -674.204972 where: bonds (distance) C4'-P energy: -110.785 bonds (distance) P-C4' energy: -142.126 flat angles C4'-P-C4' energy: -150.716 flat angles P-C4'-P energy: -75.696 tors. eta vs tors. theta energy: -194.882 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -2021.201515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.201515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.071707 (E_RNA) where: Base-Base interactions energy: -1364.759 where: short stacking energy: -581.128 Base-Backbone interact. energy: 1.003 local terms energy: -660.315297 where: bonds (distance) C4'-P energy: -133.386 bonds (distance) P-C4' energy: -138.071 flat angles C4'-P-C4' energy: -138.305 flat angles P-C4'-P energy: -103.112 tors. eta vs tors. theta energy: -147.442 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1888.830820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.830820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.723701 (E_RNA) where: Base-Base interactions energy: -1237.257 where: short stacking energy: -526.050 Base-Backbone interact. energy: -2.231 local terms energy: -653.236081 where: bonds (distance) C4'-P energy: -143.378 bonds (distance) P-C4' energy: -146.151 flat angles C4'-P-C4' energy: -148.149 flat angles P-C4'-P energy: -78.204 tors. eta vs tors. theta energy: -137.354 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1796.457613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.457613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.738004 (E_RNA) where: Base-Base interactions energy: -1229.814 where: short stacking energy: -496.853 Base-Backbone interact. energy: -1.701 local terms energy: -568.222773 where: bonds (distance) C4'-P energy: -123.724 bonds (distance) P-C4' energy: -121.318 flat angles C4'-P-C4' energy: -120.879 flat angles P-C4'-P energy: -77.514 tors. eta vs tors. theta energy: -124.788 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: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2840.267175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.267175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.431452 (E_RNA) where: Base-Base interactions energy: -1924.037 where: short stacking energy: -826.069 Base-Backbone interact. energy: -1.637 local terms energy: -916.757558 where: bonds (distance) C4'-P energy: -166.444 bonds (distance) P-C4' energy: -179.975 flat angles C4'-P-C4' energy: -186.683 flat angles P-C4'-P energy: -132.705 tors. eta vs tors. theta energy: -250.950 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: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2795.845320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.845320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.812310 (E_RNA) where: Base-Base interactions energy: -1965.595 where: short stacking energy: -808.544 Base-Backbone interact. energy: -0.527 local terms energy: -831.690753 where: bonds (distance) C4'-P energy: -151.299 bonds (distance) P-C4' energy: -162.209 flat angles C4'-P-C4' energy: -177.025 flat angles P-C4'-P energy: -115.079 tors. eta vs tors. theta energy: -226.078 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2632.183369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.183369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.849214 (E_RNA) where: Base-Base interactions energy: -1804.620 where: short stacking energy: -765.539 Base-Backbone interact. energy: -1.018 local terms energy: -828.210597 where: bonds (distance) C4'-P energy: -145.769 bonds (distance) P-C4' energy: -161.488 flat angles C4'-P-C4' energy: -178.003 flat angles P-C4'-P energy: -120.018 tors. eta vs tors. theta energy: -222.932 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2392.717958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.717958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.181225 (E_RNA) where: Base-Base interactions energy: -1599.725 where: short stacking energy: -713.335 Base-Backbone interact. energy: -0.318 local terms energy: -795.137756 where: bonds (distance) C4'-P energy: -137.546 bonds (distance) P-C4' energy: -158.913 flat angles C4'-P-C4' energy: -180.381 flat angles P-C4'-P energy: -115.078 tors. eta vs tors. theta energy: -203.220 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2368.455880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.455880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.368979 (E_RNA) where: Base-Base interactions energy: -1612.338 where: short stacking energy: -707.500 Base-Backbone interact. energy: -6.265 local terms energy: -752.766029 where: bonds (distance) C4'-P energy: -138.797 bonds (distance) P-C4' energy: -139.241 flat angles C4'-P-C4' energy: -168.711 flat angles P-C4'-P energy: -99.520 tors. eta vs tors. theta energy: -206.498 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: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -2262.429699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.429699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.119715 (E_RNA) where: Base-Base interactions energy: -1538.851 where: short stacking energy: -668.300 Base-Backbone interact. energy: 0.225 local terms energy: -725.494022 where: bonds (distance) C4'-P energy: -147.099 bonds (distance) P-C4' energy: -140.028 flat angles C4'-P-C4' energy: -161.743 flat angles P-C4'-P energy: -110.206 tors. eta vs tors. theta energy: -166.419 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -2080.892224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.892224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.926464 (E_RNA) where: Base-Base interactions energy: -1405.667 where: short stacking energy: -597.612 Base-Backbone interact. energy: 0.547 local terms energy: -677.806499 where: bonds (distance) C4'-P energy: -144.217 bonds (distance) P-C4' energy: -139.948 flat angles C4'-P-C4' energy: -141.739 flat angles P-C4'-P energy: -103.173 tors. eta vs tors. theta energy: -148.729 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1981.440026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.440026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.236074 (E_RNA) where: Base-Base interactions energy: -1365.903 where: short stacking energy: -579.371 Base-Backbone interact. energy: 1.532 local terms energy: -620.865540 where: bonds (distance) C4'-P energy: -99.164 bonds (distance) P-C4' energy: -150.150 flat angles C4'-P-C4' energy: -142.613 flat angles P-C4'-P energy: -88.214 tors. eta vs tors. theta energy: -140.725 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1885.617279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.617279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.635129 (E_RNA) where: Base-Base interactions energy: -1298.070 where: short stacking energy: -538.796 Base-Backbone interact. energy: 0.742 local terms energy: -592.307489 where: bonds (distance) C4'-P energy: -107.038 bonds (distance) P-C4' energy: -120.962 flat angles C4'-P-C4' energy: -144.469 flat angles P-C4'-P energy: -82.486 tors. eta vs tors. theta energy: -137.353 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1855.690965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.690965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.090916 (E_RNA) where: Base-Base interactions energy: -1284.760 where: short stacking energy: -565.384 Base-Backbone interact. energy: -3.395 local terms energy: -572.935714 where: bonds (distance) C4'-P energy: -106.858 bonds (distance) P-C4' energy: -125.119 flat angles C4'-P-C4' energy: -135.447 flat angles P-C4'-P energy: -83.679 tors. eta vs tors. theta energy: -121.832 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: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2831.476111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.476111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.441255 (E_RNA) where: Base-Base interactions energy: -1981.173 where: short stacking energy: -824.357 Base-Backbone interact. energy: 0.008 local terms energy: -851.275635 where: bonds (distance) C4'-P energy: -148.955 bonds (distance) P-C4' energy: -166.757 flat angles C4'-P-C4' energy: -185.196 flat angles P-C4'-P energy: -114.289 tors. eta vs tors. theta energy: -236.078 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2793.080110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.080110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.797425 (E_RNA) where: Base-Base interactions energy: -1926.724 where: short stacking energy: -830.498 Base-Backbone interact. energy: -1.607 local terms energy: -866.466273 where: bonds (distance) C4'-P energy: -157.193 bonds (distance) P-C4' energy: -152.628 flat angles C4'-P-C4' energy: -186.239 flat angles P-C4'-P energy: -117.311 tors. eta vs tors. theta energy: -253.095 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: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2604.899030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.899030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.413557 (E_RNA) where: Base-Base interactions energy: -1757.323 where: short stacking energy: -761.266 Base-Backbone interact. energy: 0.972 local terms energy: -850.062308 where: bonds (distance) C4'-P energy: -152.050 bonds (distance) P-C4' energy: -169.540 flat angles C4'-P-C4' energy: -181.248 flat angles P-C4'-P energy: -123.037 tors. eta vs tors. theta energy: -224.187 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2435.255186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.255186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.980111 (E_RNA) where: Base-Base interactions energy: -1632.029 where: short stacking energy: -709.478 Base-Backbone interact. energy: 1.668 local terms energy: -806.619218 where: bonds (distance) C4'-P energy: -160.061 bonds (distance) P-C4' energy: -153.523 flat angles C4'-P-C4' energy: -168.174 flat angles P-C4'-P energy: -114.376 tors. eta vs tors. theta energy: -210.486 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2338.451962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.451962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.296498 (E_RNA) where: Base-Base interactions energy: -1590.404 where: short stacking energy: -675.695 Base-Backbone interact. energy: -0.363 local terms energy: -749.529174 where: bonds (distance) C4'-P energy: -130.476 bonds (distance) P-C4' energy: -148.607 flat angles C4'-P-C4' energy: -157.209 flat angles P-C4'-P energy: -114.284 tors. eta vs tors. theta energy: -198.954 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2264.777506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.777506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.559355 (E_RNA) where: Base-Base interactions energy: -1536.632 where: short stacking energy: -673.683 Base-Backbone interact. energy: 3.260 local terms energy: -734.187929 where: bonds (distance) C4'-P energy: -133.591 bonds (distance) P-C4' energy: -137.138 flat angles C4'-P-C4' energy: -163.648 flat angles P-C4'-P energy: -107.907 tors. eta vs tors. theta energy: -191.904 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2134.049049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.049049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.738853 (E_RNA) where: Base-Base interactions energy: -1448.108 where: short stacking energy: -629.467 Base-Backbone interact. energy: -0.459 local terms energy: -688.171866 where: bonds (distance) C4'-P energy: -129.067 bonds (distance) P-C4' energy: -132.905 flat angles C4'-P-C4' energy: -149.911 flat angles P-C4'-P energy: -108.785 tors. eta vs tors. theta energy: -167.504 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1965.516050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.516050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.627378 (E_RNA) where: Base-Base interactions energy: -1331.712 where: short stacking energy: -575.489 Base-Backbone interact. energy: -1.371 local terms energy: -635.543896 where: bonds (distance) C4'-P energy: -131.411 bonds (distance) P-C4' energy: -131.711 flat angles C4'-P-C4' energy: -137.434 flat angles P-C4'-P energy: -87.971 tors. eta vs tors. theta energy: -147.016 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1914.802613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.802613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.964456 (E_RNA) where: Base-Base interactions energy: -1286.015 where: short stacking energy: -555.826 Base-Backbone interact. energy: -1.386 local terms energy: -634.563532 where: bonds (distance) C4'-P energy: -120.803 bonds (distance) P-C4' energy: -130.970 flat angles C4'-P-C4' energy: -146.709 flat angles P-C4'-P energy: -100.678 tors. eta vs tors. theta energy: -135.403 Dist. restrs. and SS energy: 7.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1885.719246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.719246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.065166 (E_RNA) where: Base-Base interactions energy: -1252.388 where: short stacking energy: -516.611 Base-Backbone interact. energy: -1.876 local terms energy: -633.800754 where: bonds (distance) C4'-P energy: -142.756 bonds (distance) P-C4' energy: -146.361 flat angles C4'-P-C4' energy: -138.521 flat angles P-C4'-P energy: -79.706 tors. eta vs tors. theta energy: -126.457 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2860.211904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.211904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.106583 (E_RNA) where: Base-Base interactions energy: -1979.295 where: short stacking energy: -825.477 Base-Backbone interact. energy: -4.021 local terms energy: -877.790954 where: bonds (distance) C4'-P energy: -166.739 bonds (distance) P-C4' energy: -169.874 flat angles C4'-P-C4' energy: -187.267 flat angles P-C4'-P energy: -124.196 tors. eta vs tors. theta energy: -229.715 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2733.267217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.267217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.090178 (E_RNA) where: Base-Base interactions energy: -1845.830 where: short stacking energy: -818.769 Base-Backbone interact. energy: 2.585 local terms energy: -892.845771 where: bonds (distance) C4'-P energy: -170.975 bonds (distance) P-C4' energy: -158.271 flat angles C4'-P-C4' energy: -181.079 flat angles P-C4'-P energy: -131.344 tors. eta vs tors. theta energy: -251.176 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: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2669.041051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.041051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.364656 (E_RNA) where: Base-Base interactions energy: -1808.843 where: short stacking energy: -799.897 Base-Backbone interact. energy: 1.558 local terms energy: -863.079412 where: bonds (distance) C4'-P energy: -156.844 bonds (distance) P-C4' energy: -168.803 flat angles C4'-P-C4' energy: -184.931 flat angles P-C4'-P energy: -119.656 tors. eta vs tors. theta energy: -232.845 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2464.307147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.307147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.429061 (E_RNA) where: Base-Base interactions energy: -1670.694 where: short stacking energy: -727.906 Base-Backbone interact. energy: -2.007 local terms energy: -792.727805 where: bonds (distance) C4'-P energy: -139.339 bonds (distance) P-C4' energy: -158.486 flat angles C4'-P-C4' energy: -172.292 flat angles P-C4'-P energy: -111.319 tors. eta vs tors. theta energy: -211.292 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2338.296435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.296435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.762797 (E_RNA) where: Base-Base interactions energy: -1580.277 where: short stacking energy: -671.566 Base-Backbone interact. energy: -3.387 local terms energy: -757.098679 where: bonds (distance) C4'-P energy: -136.855 bonds (distance) P-C4' energy: -155.328 flat angles C4'-P-C4' energy: -165.623 flat angles P-C4'-P energy: -108.466 tors. eta vs tors. theta energy: -190.827 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2313.088959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.088959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.808486 (E_RNA) where: Base-Base interactions energy: -1586.540 where: short stacking energy: -666.113 Base-Backbone interact. energy: -1.194 local terms energy: -727.074529 where: bonds (distance) C4'-P energy: -133.127 bonds (distance) P-C4' energy: -134.378 flat angles C4'-P-C4' energy: -155.800 flat angles P-C4'-P energy: -106.773 tors. eta vs tors. theta energy: -196.997 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -2165.419527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.419527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.935465 (E_RNA) where: Base-Base interactions energy: -1485.819 where: short stacking energy: -625.053 Base-Backbone interact. energy: 4.195 local terms energy: -685.312330 where: bonds (distance) C4'-P energy: -114.886 bonds (distance) P-C4' energy: -117.430 flat angles C4'-P-C4' energy: -162.056 flat angles P-C4'-P energy: -117.575 tors. eta vs tors. theta energy: -173.365 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1975.791825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.791825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.299543 (E_RNA) where: Base-Base interactions energy: -1329.469 where: short stacking energy: -548.979 Base-Backbone interact. energy: 0.481 local terms energy: -649.310897 where: bonds (distance) C4'-P energy: -133.985 bonds (distance) P-C4' energy: -129.535 flat angles C4'-P-C4' energy: -152.333 flat angles P-C4'-P energy: -96.510 tors. eta vs tors. theta energy: -136.948 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1888.780012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.780012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.825010 (E_RNA) where: Base-Base interactions energy: -1283.255 where: short stacking energy: -547.615 Base-Backbone interact. energy: -2.670 local terms energy: -608.900021 where: bonds (distance) C4'-P energy: -134.899 bonds (distance) P-C4' energy: -141.700 flat angles C4'-P-C4' energy: -136.107 flat angles P-C4'-P energy: -68.366 tors. eta vs tors. theta energy: -127.829 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: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1896.507381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.507381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.313952 (E_RNA) where: Base-Base interactions energy: -1296.626 where: short stacking energy: -553.777 Base-Backbone interact. energy: 0.700 local terms energy: -604.388100 where: bonds (distance) C4'-P energy: -102.784 bonds (distance) P-C4' energy: -121.827 flat angles C4'-P-C4' energy: -131.767 flat angles P-C4'-P energy: -105.833 tors. eta vs tors. theta energy: -142.177 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: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2875.831115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.831115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.424125 (E_RNA) where: Base-Base interactions energy: -1990.285 where: short stacking energy: -837.453 Base-Backbone interact. energy: -7.399 local terms energy: -879.740716 where: bonds (distance) C4'-P energy: -163.113 bonds (distance) P-C4' energy: -168.974 flat angles C4'-P-C4' energy: -175.846 flat angles P-C4'-P energy: -123.978 tors. eta vs tors. theta energy: -247.830 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2754.160638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.160638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.482973 (E_RNA) where: Base-Base interactions energy: -1870.711 where: short stacking energy: -820.907 Base-Backbone interact. energy: -4.197 local terms energy: -882.574884 where: bonds (distance) C4'-P energy: -168.038 bonds (distance) P-C4' energy: -156.419 flat angles C4'-P-C4' energy: -188.290 flat angles P-C4'-P energy: -127.191 tors. eta vs tors. theta energy: -242.637 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2639.006430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.006430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.003866 (E_RNA) where: Base-Base interactions energy: -1788.078 where: short stacking energy: -775.765 Base-Backbone interact. energy: -3.082 local terms energy: -849.843819 where: bonds (distance) C4'-P energy: -161.617 bonds (distance) P-C4' energy: -160.333 flat angles C4'-P-C4' energy: -178.682 flat angles P-C4'-P energy: -118.166 tors. eta vs tors. theta energy: -231.044 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2471.445424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.445424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.237767 (E_RNA) where: Base-Base interactions energy: -1665.383 where: short stacking energy: -719.582 Base-Backbone interact. energy: -2.578 local terms energy: -806.277079 where: bonds (distance) C4'-P energy: -138.606 bonds (distance) P-C4' energy: -154.948 flat angles C4'-P-C4' energy: -184.681 flat angles P-C4'-P energy: -117.231 tors. eta vs tors. theta energy: -210.811 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: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2378.159832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.159832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.328404 (E_RNA) where: Base-Base interactions energy: -1608.288 where: short stacking energy: -700.346 Base-Backbone interact. energy: -2.365 local terms energy: -769.674903 where: bonds (distance) C4'-P energy: -144.764 bonds (distance) P-C4' energy: -140.255 flat angles C4'-P-C4' energy: -176.163 flat angles P-C4'-P energy: -109.381 tors. eta vs tors. theta energy: -199.112 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -2243.883478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.883478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.875751 (E_RNA) where: Base-Base interactions energy: -1512.042 where: short stacking energy: -626.964 Base-Backbone interact. energy: 2.430 local terms energy: -736.263462 where: bonds (distance) C4'-P energy: -137.761 bonds (distance) P-C4' energy: -153.030 flat angles C4'-P-C4' energy: -158.800 flat angles P-C4'-P energy: -111.559 tors. eta vs tors. theta energy: -175.114 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -2096.208350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.208350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.441099 (E_RNA) where: Base-Base interactions energy: -1424.696 where: short stacking energy: -633.233 Base-Backbone interact. energy: 6.870 local terms energy: -680.615338 where: bonds (distance) C4'-P energy: -133.494 bonds (distance) P-C4' energy: -146.975 flat angles C4'-P-C4' energy: -152.149 flat angles P-C4'-P energy: -85.453 tors. eta vs tors. theta energy: -162.545 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -2026.782963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.782963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.094285 (E_RNA) where: Base-Base interactions energy: -1319.086 where: short stacking energy: -580.376 Base-Backbone interact. energy: 1.260 local terms energy: -711.268363 where: bonds (distance) C4'-P energy: -144.580 bonds (distance) P-C4' energy: -154.314 flat angles C4'-P-C4' energy: -143.851 flat angles P-C4'-P energy: -101.875 tors. eta vs tors. theta energy: -166.648 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1949.176168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.176168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.296627 (E_RNA) where: Base-Base interactions energy: -1327.702 where: short stacking energy: -568.494 Base-Backbone interact. energy: 4.451 local terms energy: -628.045964 where: bonds (distance) C4'-P energy: -115.789 bonds (distance) P-C4' energy: -138.370 flat angles C4'-P-C4' energy: -146.238 flat angles P-C4'-P energy: -86.980 tors. eta vs tors. theta energy: -140.670 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1820.544917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.544917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.224661 (E_RNA) where: Base-Base interactions energy: -1257.771 where: short stacking energy: -525.397 Base-Backbone interact. energy: 3.330 local terms energy: -570.783795 where: bonds (distance) C4'-P energy: -97.291 bonds (distance) P-C4' energy: -118.195 flat angles C4'-P-C4' energy: -144.190 flat angles P-C4'-P energy: -86.872 tors. eta vs tors. theta energy: -124.236 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2856.162182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.162182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.357168 (E_RNA) where: Base-Base interactions energy: -1970.452 where: short stacking energy: -790.116 Base-Backbone interact. energy: -4.214 local terms energy: -882.691597 where: bonds (distance) C4'-P energy: -173.903 bonds (distance) P-C4' energy: -171.094 flat angles C4'-P-C4' energy: -187.677 flat angles P-C4'-P energy: -110.647 tors. eta vs tors. theta energy: -239.371 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2750.700726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.700726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.465848 (E_RNA) where: Base-Base interactions energy: -1877.017 where: short stacking energy: -798.187 Base-Backbone interact. energy: -2.032 local terms energy: -873.416847 where: bonds (distance) C4'-P energy: -170.774 bonds (distance) P-C4' energy: -177.667 flat angles C4'-P-C4' energy: -165.180 flat angles P-C4'-P energy: -118.065 tors. eta vs tors. theta energy: -241.731 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2656.012524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.012524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.764871 (E_RNA) where: Base-Base interactions energy: -1813.930 where: short stacking energy: -820.049 Base-Backbone interact. energy: -1.506 local terms energy: -842.329167 where: bonds (distance) C4'-P energy: -163.667 bonds (distance) P-C4' energy: -147.823 flat angles C4'-P-C4' energy: -174.136 flat angles P-C4'-P energy: -119.439 tors. eta vs tors. theta energy: -237.263 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2465.431767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.431767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.962628 (E_RNA) where: Base-Base interactions energy: -1678.309 where: short stacking energy: -722.116 Base-Backbone interact. energy: -3.200 local terms energy: -785.454279 where: bonds (distance) C4'-P energy: -130.130 bonds (distance) P-C4' energy: -148.870 flat angles C4'-P-C4' energy: -164.496 flat angles P-C4'-P energy: -134.146 tors. eta vs tors. theta energy: -207.813 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2385.319653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.319653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.718431 (E_RNA) where: Base-Base interactions energy: -1611.625 where: short stacking energy: -715.695 Base-Backbone interact. energy: -3.621 local terms energy: -772.473126 where: bonds (distance) C4'-P energy: -139.580 bonds (distance) P-C4' energy: -137.542 flat angles C4'-P-C4' energy: -176.135 flat angles P-C4'-P energy: -116.121 tors. eta vs tors. theta energy: -203.094 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -2267.057827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.057827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.174076 (E_RNA) where: Base-Base interactions energy: -1532.308 where: short stacking energy: -644.997 Base-Backbone interact. energy: -0.414 local terms energy: -737.451457 where: bonds (distance) C4'-P energy: -123.368 bonds (distance) P-C4' energy: -138.247 flat angles C4'-P-C4' energy: -189.341 flat angles P-C4'-P energy: -106.458 tors. eta vs tors. theta energy: -180.038 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -2075.231294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.231294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.549380 (E_RNA) where: Base-Base interactions energy: -1438.969 where: short stacking energy: -613.494 Base-Backbone interact. energy: 6.636 local terms energy: -644.216090 where: bonds (distance) C4'-P energy: -132.891 bonds (distance) P-C4' energy: -116.447 flat angles C4'-P-C4' energy: -150.111 flat angles P-C4'-P energy: -83.255 tors. eta vs tors. theta energy: -161.511 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -2038.553441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.553441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.774057 (E_RNA) where: Base-Base interactions energy: -1417.582 where: short stacking energy: -594.874 Base-Backbone interact. energy: -2.147 local terms energy: -623.044728 where: bonds (distance) C4'-P energy: -117.062 bonds (distance) P-C4' energy: -132.831 flat angles C4'-P-C4' energy: -126.809 flat angles P-C4'-P energy: -91.395 tors. eta vs tors. theta energy: -154.947 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1937.073810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.073810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.707766 (E_RNA) where: Base-Base interactions energy: -1330.784 where: short stacking energy: -565.197 Base-Backbone interact. energy: -2.258 local terms energy: -605.666654 where: bonds (distance) C4'-P energy: -117.538 bonds (distance) P-C4' energy: -125.104 flat angles C4'-P-C4' energy: -140.407 flat angles P-C4'-P energy: -83.572 tors. eta vs tors. theta energy: -139.046 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: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1813.949291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.949291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.238068 (E_RNA) where: Base-Base interactions energy: -1260.851 where: short stacking energy: -533.242 Base-Backbone interact. energy: 7.379 local terms energy: -563.766796 where: bonds (distance) C4'-P energy: -100.108 bonds (distance) P-C4' energy: -133.965 flat angles C4'-P-C4' energy: -117.571 flat angles P-C4'-P energy: -67.773 tors. eta vs tors. theta energy: -144.350 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: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2865.991794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.991794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.577200 (E_RNA) where: Base-Base interactions energy: -1996.769 where: short stacking energy: -825.607 Base-Backbone interact. energy: -4.011 local terms energy: -866.797908 where: bonds (distance) C4'-P energy: -163.381 bonds (distance) P-C4' energy: -170.040 flat angles C4'-P-C4' energy: -176.618 flat angles P-C4'-P energy: -113.615 tors. eta vs tors. theta energy: -243.143 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2751.971106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.971106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.897868 (E_RNA) where: Base-Base interactions energy: -1890.527 where: short stacking energy: -808.251 Base-Backbone interact. energy: -1.154 local terms energy: -863.216573 where: bonds (distance) C4'-P energy: -158.354 bonds (distance) P-C4' energy: -162.168 flat angles C4'-P-C4' energy: -183.453 flat angles P-C4'-P energy: -120.681 tors. eta vs tors. theta energy: -238.562 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2616.951148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.951148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.346979 (E_RNA) where: Base-Base interactions energy: -1827.580 where: short stacking energy: -769.103 Base-Backbone interact. energy: 3.451 local terms energy: -794.217724 where: bonds (distance) C4'-P energy: -145.474 bonds (distance) P-C4' energy: -136.621 flat angles C4'-P-C4' energy: -182.010 flat angles P-C4'-P energy: -117.500 tors. eta vs tors. theta energy: -212.613 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2507.127605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.127605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.484242 (E_RNA) where: Base-Base interactions energy: -1695.925 where: short stacking energy: -745.550 Base-Backbone interact. energy: 3.436 local terms energy: -815.995598 where: bonds (distance) C4'-P energy: -148.917 bonds (distance) P-C4' energy: -150.628 flat angles C4'-P-C4' energy: -181.023 flat angles P-C4'-P energy: -120.994 tors. eta vs tors. theta energy: -214.434 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -2348.519663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.519663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.636563 (E_RNA) where: Base-Base interactions energy: -1607.928 where: short stacking energy: -703.068 Base-Backbone interact. energy: -2.294 local terms energy: -741.415088 where: bonds (distance) C4'-P energy: -118.932 bonds (distance) P-C4' energy: -140.578 flat angles C4'-P-C4' energy: -164.374 flat angles P-C4'-P energy: -114.111 tors. eta vs tors. theta energy: -203.420 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2300.589994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.589994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.467032 (E_RNA) where: Base-Base interactions energy: -1546.050 where: short stacking energy: -644.728 Base-Backbone interact. energy: 3.168 local terms energy: -760.584674 where: bonds (distance) C4'-P energy: -145.247 bonds (distance) P-C4' energy: -151.326 flat angles C4'-P-C4' energy: -166.932 flat angles P-C4'-P energy: -102.855 tors. eta vs tors. theta energy: -194.225 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -2052.071864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.071864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.410551 (E_RNA) where: Base-Base interactions energy: -1381.505 where: short stacking energy: -587.182 Base-Backbone interact. energy: -2.810 local terms energy: -670.095723 where: bonds (distance) C4'-P energy: -138.863 bonds (distance) P-C4' energy: -119.029 flat angles C4'-P-C4' energy: -163.870 flat angles P-C4'-P energy: -107.712 tors. eta vs tors. theta energy: -140.623 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: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -2026.671805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.671805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.154801 (E_RNA) where: Base-Base interactions energy: -1392.907 where: short stacking energy: -579.393 Base-Backbone interact. energy: -0.951 local terms energy: -634.297330 where: bonds (distance) C4'-P energy: -114.853 bonds (distance) P-C4' energy: -134.865 flat angles C4'-P-C4' energy: -150.067 flat angles P-C4'-P energy: -91.423 tors. eta vs tors. theta energy: -143.089 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1913.098740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.098740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.510706 (E_RNA) where: Base-Base interactions energy: -1307.441 where: short stacking energy: -511.543 Base-Backbone interact. energy: 3.030 local terms energy: -611.099880 where: bonds (distance) C4'-P energy: -143.298 bonds (distance) P-C4' energy: -122.366 flat angles C4'-P-C4' energy: -143.859 flat angles P-C4'-P energy: -75.203 tors. eta vs tors. theta energy: -126.374 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1923.157949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.157949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.437403 (E_RNA) where: Base-Base interactions energy: -1312.513 where: short stacking energy: -550.450 Base-Backbone interact. energy: 8.463 local terms energy: -622.387052 where: bonds (distance) C4'-P energy: -145.895 bonds (distance) P-C4' energy: -127.906 flat angles C4'-P-C4' energy: -137.474 flat angles P-C4'-P energy: -65.545 tors. eta vs tors. theta energy: -145.568 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: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2844.670981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.670981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.522746 (E_RNA) where: Base-Base interactions energy: -1950.061 where: short stacking energy: -803.769 Base-Backbone interact. energy: -7.483 local terms energy: -888.979123 where: bonds (distance) C4'-P energy: -152.365 bonds (distance) P-C4' energy: -167.954 flat angles C4'-P-C4' energy: -194.759 flat angles P-C4'-P energy: -127.998 tors. eta vs tors. theta energy: -245.903 Dist. restrs. and SS energy: 1.852 (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: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2727.334801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.334801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.481887 (E_RNA) where: Base-Base interactions energy: -1875.701 where: short stacking energy: -817.503 Base-Backbone interact. energy: -3.043 local terms energy: -850.738080 where: bonds (distance) C4'-P energy: -138.596 bonds (distance) P-C4' energy: -166.275 flat angles C4'-P-C4' energy: -185.073 flat angles P-C4'-P energy: -117.998 tors. eta vs tors. theta energy: -242.797 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2685.765624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.765624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.366777 (E_RNA) where: Base-Base interactions energy: -1826.200 where: short stacking energy: -770.071 Base-Backbone interact. energy: 2.141 local terms energy: -864.308159 where: bonds (distance) C4'-P energy: -157.038 bonds (distance) P-C4' energy: -170.561 flat angles C4'-P-C4' energy: -186.217 flat angles P-C4'-P energy: -124.746 tors. eta vs tors. theta energy: -225.746 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2456.008921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.008921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.652512 (E_RNA) where: Base-Base interactions energy: -1678.557 where: short stacking energy: -717.128 Base-Backbone interact. energy: -1.683 local terms energy: -777.412571 where: bonds (distance) C4'-P energy: -150.907 bonds (distance) P-C4' energy: -154.673 flat angles C4'-P-C4' energy: -162.391 flat angles P-C4'-P energy: -113.245 tors. eta vs tors. theta energy: -196.196 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -2401.117287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.117287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.992571 (E_RNA) where: Base-Base interactions energy: -1660.175 where: short stacking energy: -706.000 Base-Backbone interact. energy: -0.345 local terms energy: -743.472009 where: bonds (distance) C4'-P energy: -144.802 bonds (distance) P-C4' energy: -135.711 flat angles C4'-P-C4' energy: -161.930 flat angles P-C4'-P energy: -103.589 tors. eta vs tors. theta energy: -197.440 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: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2256.498383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.498383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.240554 (E_RNA) where: Base-Base interactions energy: -1541.428 where: short stacking energy: -663.903 Base-Backbone interact. energy: -1.763 local terms energy: -715.049204 where: bonds (distance) C4'-P energy: -133.915 bonds (distance) P-C4' energy: -118.346 flat angles C4'-P-C4' energy: -177.737 flat angles P-C4'-P energy: -105.022 tors. eta vs tors. theta energy: -180.029 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -2048.499459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.499459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.455806 (E_RNA) where: Base-Base interactions energy: -1383.079 where: short stacking energy: -591.525 Base-Backbone interact. energy: -0.988 local terms energy: -666.389286 where: bonds (distance) C4'-P energy: -133.155 bonds (distance) P-C4' energy: -139.048 flat angles C4'-P-C4' energy: -148.644 flat angles P-C4'-P energy: -101.331 tors. eta vs tors. theta energy: -144.211 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: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -2090.830598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.830598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.576624 (E_RNA) where: Base-Base interactions energy: -1424.601 where: short stacking energy: -611.600 Base-Backbone interact. energy: 1.399 local terms energy: -670.375516 where: bonds (distance) C4'-P energy: -119.083 bonds (distance) P-C4' energy: -146.946 flat angles C4'-P-C4' energy: -143.743 flat angles P-C4'-P energy: -97.229 tors. eta vs tors. theta energy: -163.375 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1980.612148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.612148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.005682 (E_RNA) where: Base-Base interactions energy: -1346.167 where: short stacking energy: -553.548 Base-Backbone interact. energy: 3.989 local terms energy: -640.827951 where: bonds (distance) C4'-P energy: -137.989 bonds (distance) P-C4' energy: -124.909 flat angles C4'-P-C4' energy: -157.654 flat angles P-C4'-P energy: -61.709 tors. eta vs tors. theta energy: -158.567 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1886.942185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.942185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.001297 (E_RNA) where: Base-Base interactions energy: -1277.138 where: short stacking energy: -521.363 Base-Backbone interact. energy: -0.782 local terms energy: -611.080829 where: bonds (distance) C4'-P energy: -129.519 bonds (distance) P-C4' energy: -123.595 flat angles C4'-P-C4' energy: -140.628 flat angles P-C4'-P energy: -80.922 tors. eta vs tors. theta energy: -136.417 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2856.154557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.154557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.806726 (E_RNA) where: Base-Base interactions energy: -2001.995 where: short stacking energy: -819.650 Base-Backbone interact. energy: -1.126 local terms energy: -854.685405 where: bonds (distance) C4'-P energy: -145.306 bonds (distance) P-C4' energy: -154.131 flat angles C4'-P-C4' energy: -197.627 flat angles P-C4'-P energy: -108.909 tors. eta vs tors. theta energy: -248.711 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2775.365024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.365024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.333112 (E_RNA) where: Base-Base interactions energy: -1872.867 where: short stacking energy: -825.949 Base-Backbone interact. energy: -2.869 local terms energy: -902.597910 where: bonds (distance) C4'-P energy: -169.249 bonds (distance) P-C4' energy: -159.238 flat angles C4'-P-C4' energy: -188.385 flat angles P-C4'-P energy: -130.425 tors. eta vs tors. theta energy: -255.301 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2641.438024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.438024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.585282 (E_RNA) where: Base-Base interactions energy: -1801.936 where: short stacking energy: -774.937 Base-Backbone interact. energy: 0.648 local terms energy: -842.297453 where: bonds (distance) C4'-P energy: -148.764 bonds (distance) P-C4' energy: -160.524 flat angles C4'-P-C4' energy: -179.540 flat angles P-C4'-P energy: -130.058 tors. eta vs tors. theta energy: -223.412 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2429.343762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.343762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.103049 (E_RNA) where: Base-Base interactions energy: -1695.760 where: short stacking energy: -734.620 Base-Backbone interact. energy: 3.663 local terms energy: -738.006154 where: bonds (distance) C4'-P energy: -135.116 bonds (distance) P-C4' energy: -142.780 flat angles C4'-P-C4' energy: -157.177 flat angles P-C4'-P energy: -98.543 tors. eta vs tors. theta energy: -204.391 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -2342.392161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.392161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.860409 (E_RNA) where: Base-Base interactions energy: -1623.245 where: short stacking energy: -698.475 Base-Backbone interact. energy: 6.293 local terms energy: -726.908477 where: bonds (distance) C4'-P energy: -143.731 bonds (distance) P-C4' energy: -150.707 flat angles C4'-P-C4' energy: -149.300 flat angles P-C4'-P energy: -91.784 tors. eta vs tors. theta energy: -191.387 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2289.102915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.102915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.847422 (E_RNA) where: Base-Base interactions energy: -1551.118 where: short stacking energy: -663.632 Base-Backbone interact. energy: -1.980 local terms energy: -738.748660 where: bonds (distance) C4'-P energy: -132.183 bonds (distance) P-C4' energy: -139.301 flat angles C4'-P-C4' energy: -155.781 flat angles P-C4'-P energy: -129.129 tors. eta vs tors. theta energy: -182.355 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -2141.737152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.737152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.583399 (E_RNA) where: Base-Base interactions energy: -1435.965 where: short stacking energy: -597.041 Base-Backbone interact. energy: -4.930 local terms energy: -702.687785 where: bonds (distance) C4'-P energy: -147.325 bonds (distance) P-C4' energy: -146.652 flat angles C4'-P-C4' energy: -163.077 flat angles P-C4'-P energy: -91.009 tors. eta vs tors. theta energy: -154.624 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: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1995.512401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.512401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.687191 (E_RNA) where: Base-Base interactions energy: -1343.059 where: short stacking energy: -580.413 Base-Backbone interact. energy: 1.001 local terms energy: -656.629871 where: bonds (distance) C4'-P energy: -132.650 bonds (distance) P-C4' energy: -142.096 flat angles C4'-P-C4' energy: -148.019 flat angles P-C4'-P energy: -87.467 tors. eta vs tors. theta energy: -146.398 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1927.720622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.720622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.566505 (E_RNA) where: Base-Base interactions energy: -1316.212 where: short stacking energy: -521.470 Base-Backbone interact. energy: 0.154 local terms energy: -613.508711 where: bonds (distance) C4'-P energy: -126.335 bonds (distance) P-C4' energy: -131.634 flat angles C4'-P-C4' energy: -137.624 flat angles P-C4'-P energy: -78.572 tors. eta vs tors. theta energy: -139.343 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: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1848.715593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.715593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.662740 (E_RNA) where: Base-Base interactions energy: -1247.142 where: short stacking energy: -516.829 Base-Backbone interact. energy: 2.918 local terms energy: -608.438944 where: bonds (distance) C4'-P energy: -120.881 bonds (distance) P-C4' energy: -125.396 flat angles C4'-P-C4' energy: -124.180 flat angles P-C4'-P energy: -95.879 tors. eta vs tors. theta energy: -142.103 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: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2900.214923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.214923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.936540 (E_RNA) where: Base-Base interactions energy: -2028.431 where: short stacking energy: -835.090 Base-Backbone interact. energy: -0.969 local terms energy: -871.536201 where: bonds (distance) C4'-P energy: -144.928 bonds (distance) P-C4' energy: -167.527 flat angles C4'-P-C4' energy: -183.943 flat angles P-C4'-P energy: -124.997 tors. eta vs tors. theta energy: -250.141 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2718.196640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.196640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.878588 (E_RNA) where: Base-Base interactions energy: -1868.603 where: short stacking energy: -807.125 Base-Backbone interact. energy: -4.317 local terms energy: -847.958362 where: bonds (distance) C4'-P energy: -137.581 bonds (distance) P-C4' energy: -153.919 flat angles C4'-P-C4' energy: -180.287 flat angles P-C4'-P energy: -133.019 tors. eta vs tors. theta energy: -243.154 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2617.102841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.102841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.806448 (E_RNA) where: Base-Base interactions energy: -1779.306 where: short stacking energy: -760.010 Base-Backbone interact. energy: 4.013 local terms energy: -844.512842 where: bonds (distance) C4'-P energy: -157.743 bonds (distance) P-C4' energy: -167.119 flat angles C4'-P-C4' energy: -167.119 flat angles P-C4'-P energy: -125.446 tors. eta vs tors. theta energy: -227.086 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2471.378519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.378519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.874943 (E_RNA) where: Base-Base interactions energy: -1695.370 where: short stacking energy: -728.731 Base-Backbone interact. energy: -1.529 local terms energy: -775.975816 where: bonds (distance) C4'-P energy: -157.343 bonds (distance) P-C4' energy: -137.146 flat angles C4'-P-C4' energy: -167.139 flat angles P-C4'-P energy: -104.459 tors. eta vs tors. theta energy: -209.888 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2360.372188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.372188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.854817 (E_RNA) where: Base-Base interactions energy: -1621.242 where: short stacking energy: -677.147 Base-Backbone interact. energy: -2.349 local terms energy: -738.263962 where: bonds (distance) C4'-P energy: -152.470 bonds (distance) P-C4' energy: -148.260 flat angles C4'-P-C4' energy: -161.448 flat angles P-C4'-P energy: -96.307 tors. eta vs tors. theta energy: -179.779 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: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -2245.522949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.522949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.335134 (E_RNA) where: Base-Base interactions energy: -1533.103 where: short stacking energy: -635.836 Base-Backbone interact. energy: 1.310 local terms energy: -715.541142 where: bonds (distance) C4'-P energy: -144.993 bonds (distance) P-C4' energy: -141.440 flat angles C4'-P-C4' energy: -162.878 flat angles P-C4'-P energy: -91.520 tors. eta vs tors. theta energy: -174.710 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -2096.206123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.206123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.809761 (E_RNA) where: Base-Base interactions energy: -1425.985 where: short stacking energy: -589.691 Base-Backbone interact. energy: -0.477 local terms energy: -671.347500 where: bonds (distance) C4'-P energy: -140.283 bonds (distance) P-C4' energy: -131.380 flat angles C4'-P-C4' energy: -158.415 flat angles P-C4'-P energy: -82.410 tors. eta vs tors. theta energy: -158.860 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1950.012402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.012402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.685890 (E_RNA) where: Base-Base interactions energy: -1318.150 where: short stacking energy: -534.617 Base-Backbone interact. energy: 1.068 local terms energy: -635.604388 where: bonds (distance) C4'-P energy: -131.490 bonds (distance) P-C4' energy: -140.041 flat angles C4'-P-C4' energy: -138.128 flat angles P-C4'-P energy: -86.203 tors. eta vs tors. theta energy: -139.743 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: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1935.025371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.025371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.630009 (E_RNA) where: Base-Base interactions energy: -1341.186 where: short stacking energy: -558.417 Base-Backbone interact. energy: 2.544 local terms energy: -598.987955 where: bonds (distance) C4'-P energy: -108.662 bonds (distance) P-C4' energy: -116.266 flat angles C4'-P-C4' energy: -151.838 flat angles P-C4'-P energy: -94.083 tors. eta vs tors. theta energy: -128.139 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: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1831.339309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.339309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.985667 (E_RNA) where: Base-Base interactions energy: -1255.955 where: short stacking energy: -533.392 Base-Backbone interact. energy: -4.201 local terms energy: -578.830138 where: bonds (distance) C4'-P energy: -114.141 bonds (distance) P-C4' energy: -130.085 flat angles C4'-P-C4' energy: -130.549 flat angles P-C4'-P energy: -76.516 tors. eta vs tors. theta energy: -127.540 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2909.168194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.168194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.454747 (E_RNA) where: Base-Base interactions energy: -2037.010 where: short stacking energy: -845.761 Base-Backbone interact. energy: 0.454 local terms energy: -873.899056 where: bonds (distance) C4'-P energy: -146.759 bonds (distance) P-C4' energy: -164.176 flat angles C4'-P-C4' energy: -189.683 flat angles P-C4'-P energy: -127.989 tors. eta vs tors. theta energy: -245.291 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2765.161989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.161989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.923613 (E_RNA) where: Base-Base interactions energy: -1911.155 where: short stacking energy: -830.206 Base-Backbone interact. energy: 3.066 local terms energy: -858.834774 where: bonds (distance) C4'-P energy: -144.557 bonds (distance) P-C4' energy: -149.744 flat angles C4'-P-C4' energy: -185.915 flat angles P-C4'-P energy: -129.040 tors. eta vs tors. theta energy: -249.578 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2636.083453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.083453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.683644 (E_RNA) where: Base-Base interactions energy: -1835.765 where: short stacking energy: -790.058 Base-Backbone interact. energy: 4.631 local terms energy: -807.549786 where: bonds (distance) C4'-P energy: -140.644 bonds (distance) P-C4' energy: -144.543 flat angles C4'-P-C4' energy: -177.887 flat angles P-C4'-P energy: -109.487 tors. eta vs tors. theta energy: -234.989 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2432.634549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.634549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.501794 (E_RNA) where: Base-Base interactions energy: -1649.651 where: short stacking energy: -719.368 Base-Backbone interact. energy: -0.638 local terms energy: -784.213002 where: bonds (distance) C4'-P energy: -137.548 bonds (distance) P-C4' energy: -162.971 flat angles C4'-P-C4' energy: -168.723 flat angles P-C4'-P energy: -113.792 tors. eta vs tors. theta energy: -201.179 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: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2396.872823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.872823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.072448 (E_RNA) where: Base-Base interactions energy: -1605.710 where: short stacking energy: -705.313 Base-Backbone interact. energy: -0.928 local terms energy: -793.433846 where: bonds (distance) C4'-P energy: -159.189 bonds (distance) P-C4' energy: -140.700 flat angles C4'-P-C4' energy: -172.863 flat angles P-C4'-P energy: -114.986 tors. eta vs tors. theta energy: -205.697 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: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -2245.658377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.658377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.179486 (E_RNA) where: Base-Base interactions energy: -1531.110 where: short stacking energy: -657.814 Base-Backbone interact. energy: -0.763 local terms energy: -715.305980 where: bonds (distance) C4'-P energy: -139.429 bonds (distance) P-C4' energy: -149.165 flat angles C4'-P-C4' energy: -149.719 flat angles P-C4'-P energy: -103.075 tors. eta vs tors. theta energy: -173.918 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2173.985812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.985812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.786528 (E_RNA) where: Base-Base interactions energy: -1478.336 where: short stacking energy: -647.634 Base-Backbone interact. energy: -1.089 local terms energy: -696.361396 where: bonds (distance) C4'-P energy: -137.697 bonds (distance) P-C4' energy: -125.652 flat angles C4'-P-C4' energy: -155.924 flat angles P-C4'-P energy: -100.315 tors. eta vs tors. theta energy: -176.773 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1940.444213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.444213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.185584 (E_RNA) where: Base-Base interactions energy: -1305.306 where: short stacking energy: -549.822 Base-Backbone interact. energy: 9.676 local terms energy: -647.555889 where: bonds (distance) C4'-P energy: -129.331 bonds (distance) P-C4' energy: -138.719 flat angles C4'-P-C4' energy: -147.894 flat angles P-C4'-P energy: -95.553 tors. eta vs tors. theta energy: -136.059 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: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1860.157728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.157728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.803627 (E_RNA) where: Base-Base interactions energy: -1253.675 where: short stacking energy: -510.063 Base-Backbone interact. energy: 0.944 local terms energy: -612.073588 where: bonds (distance) C4'-P energy: -121.218 bonds (distance) P-C4' energy: -139.725 flat angles C4'-P-C4' energy: -140.205 flat angles P-C4'-P energy: -91.555 tors. eta vs tors. theta energy: -119.370 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: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1871.931509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.931509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.663931 (E_RNA) where: Base-Base interactions energy: -1313.035 where: short stacking energy: -533.971 Base-Backbone interact. energy: 0.622 local terms energy: -562.250917 where: bonds (distance) C4'-P energy: -141.077 bonds (distance) P-C4' energy: -125.152 flat angles C4'-P-C4' energy: -107.497 flat angles P-C4'-P energy: -69.103 tors. eta vs tors. theta energy: -119.422 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2887.441329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.441329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.331169 (E_RNA) where: Base-Base interactions energy: -2013.185 where: short stacking energy: -836.713 Base-Backbone interact. energy: -5.847 local terms energy: -870.299955 where: bonds (distance) C4'-P energy: -164.893 bonds (distance) P-C4' energy: -161.559 flat angles C4'-P-C4' energy: -180.379 flat angles P-C4'-P energy: -130.925 tors. eta vs tors. theta energy: -232.545 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2795.590498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.590498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.013158 (E_RNA) where: Base-Base interactions energy: -1910.890 where: short stacking energy: -830.157 Base-Backbone interact. energy: -5.262 local terms energy: -882.860611 where: bonds (distance) C4'-P energy: -144.616 bonds (distance) P-C4' energy: -160.372 flat angles C4'-P-C4' energy: -187.006 flat angles P-C4'-P energy: -140.658 tors. eta vs tors. theta energy: -250.209 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2672.352072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.352072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.574196 (E_RNA) where: Base-Base interactions energy: -1853.945 where: short stacking energy: -786.675 Base-Backbone interact. energy: -0.169 local terms energy: -820.460166 where: bonds (distance) C4'-P energy: -145.246 bonds (distance) P-C4' energy: -150.858 flat angles C4'-P-C4' energy: -175.331 flat angles P-C4'-P energy: -115.639 tors. eta vs tors. theta energy: -233.386 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2415.817312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.817312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.941572 (E_RNA) where: Base-Base interactions energy: -1648.822 where: short stacking energy: -735.701 Base-Backbone interact. energy: 1.676 local terms energy: -770.796097 where: bonds (distance) C4'-P energy: -126.453 bonds (distance) P-C4' energy: -152.069 flat angles C4'-P-C4' energy: -183.292 flat angles P-C4'-P energy: -99.400 tors. eta vs tors. theta energy: -209.582 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -2354.743933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.743933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.194403 (E_RNA) where: Base-Base interactions energy: -1592.182 where: short stacking energy: -673.967 Base-Backbone interact. energy: -3.296 local terms energy: -761.717341 where: bonds (distance) C4'-P energy: -145.294 bonds (distance) P-C4' energy: -166.214 flat angles C4'-P-C4' energy: -154.296 flat angles P-C4'-P energy: -109.582 tors. eta vs tors. theta energy: -186.332 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -2261.804069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.804069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.097651 (E_RNA) where: Base-Base interactions energy: -1548.173 where: short stacking energy: -653.475 Base-Backbone interact. energy: -4.985 local terms energy: -713.939168 where: bonds (distance) C4'-P energy: -116.548 bonds (distance) P-C4' energy: -151.494 flat angles C4'-P-C4' energy: -168.248 flat angles P-C4'-P energy: -92.354 tors. eta vs tors. theta energy: -185.294 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -2150.110088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.110088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.111225 (E_RNA) where: Base-Base interactions energy: -1430.484 where: short stacking energy: -609.684 Base-Backbone interact. energy: 2.489 local terms energy: -725.116471 where: bonds (distance) C4'-P energy: -138.987 bonds (distance) P-C4' energy: -162.059 flat angles C4'-P-C4' energy: -162.370 flat angles P-C4'-P energy: -101.489 tors. eta vs tors. theta energy: -160.211 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1958.201413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.201413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.950205 (E_RNA) where: Base-Base interactions energy: -1334.578 where: short stacking energy: -557.736 Base-Backbone interact. energy: -3.195 local terms energy: -624.177239 where: bonds (distance) C4'-P energy: -144.760 bonds (distance) P-C4' energy: -109.506 flat angles C4'-P-C4' energy: -142.142 flat angles P-C4'-P energy: -73.808 tors. eta vs tors. theta energy: -153.963 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1938.439545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.439545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.049880 (E_RNA) where: Base-Base interactions energy: -1308.193 where: short stacking energy: -542.546 Base-Backbone interact. energy: -2.206 local terms energy: -634.649907 where: bonds (distance) C4'-P energy: -119.286 bonds (distance) P-C4' energy: -120.814 flat angles C4'-P-C4' energy: -149.560 flat angles P-C4'-P energy: -95.392 tors. eta vs tors. theta energy: -149.598 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1847.190907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.190907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.787330 (E_RNA) where: Base-Base interactions energy: -1271.636 where: short stacking energy: -520.012 Base-Backbone interact. energy: -2.999 local terms energy: -575.152225 where: bonds (distance) C4'-P energy: -101.666 bonds (distance) P-C4' energy: -143.739 flat angles C4'-P-C4' energy: -126.376 flat angles P-C4'-P energy: -80.165 tors. eta vs tors. theta energy: -123.207 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2905.526401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.526401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.172061 (E_RNA) where: Base-Base interactions energy: -2041.542 where: short stacking energy: -831.549 Base-Backbone interact. energy: -2.928 local terms energy: -862.702541 where: bonds (distance) C4'-P energy: -171.622 bonds (distance) P-C4' energy: -164.835 flat angles C4'-P-C4' energy: -171.502 flat angles P-C4'-P energy: -121.058 tors. eta vs tors. theta energy: -233.686 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2799.472262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.472262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.209619 (E_RNA) where: Base-Base interactions energy: -1907.623 where: short stacking energy: -818.350 Base-Backbone interact. energy: -4.520 local terms energy: -890.066990 where: bonds (distance) C4'-P energy: -151.112 bonds (distance) P-C4' energy: -156.779 flat angles C4'-P-C4' energy: -195.307 flat angles P-C4'-P energy: -131.150 tors. eta vs tors. theta energy: -255.718 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: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2643.544683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.544683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.274267 (E_RNA) where: Base-Base interactions energy: -1796.484 where: short stacking energy: -767.107 Base-Backbone interact. energy: -2.134 local terms energy: -847.655624 where: bonds (distance) C4'-P energy: -155.748 bonds (distance) P-C4' energy: -162.443 flat angles C4'-P-C4' energy: -173.873 flat angles P-C4'-P energy: -126.781 tors. eta vs tors. theta energy: -228.812 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2412.528278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.528278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.085336 (E_RNA) where: Base-Base interactions energy: -1653.712 where: short stacking energy: -719.564 Base-Backbone interact. energy: 3.902 local terms energy: -764.275782 where: bonds (distance) C4'-P energy: -141.024 bonds (distance) P-C4' energy: -143.841 flat angles C4'-P-C4' energy: -162.740 flat angles P-C4'-P energy: -114.713 tors. eta vs tors. theta energy: -201.959 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: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -2363.045636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.045636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.012541 (E_RNA) where: Base-Base interactions energy: -1607.161 where: short stacking energy: -696.994 Base-Backbone interact. energy: -2.788 local terms energy: -755.063899 where: bonds (distance) C4'-P energy: -138.825 bonds (distance) P-C4' energy: -146.860 flat angles C4'-P-C4' energy: -163.287 flat angles P-C4'-P energy: -99.749 tors. eta vs tors. theta energy: -206.341 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -2247.772923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.772923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.477717 (E_RNA) where: Base-Base interactions energy: -1553.218 where: short stacking energy: -642.236 Base-Backbone interact. energy: -1.860 local terms energy: -694.399385 where: bonds (distance) C4'-P energy: -124.783 bonds (distance) P-C4' energy: -136.287 flat angles C4'-P-C4' energy: -158.812 flat angles P-C4'-P energy: -96.969 tors. eta vs tors. theta energy: -177.548 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2134.518168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.518168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.708785 (E_RNA) where: Base-Base interactions energy: -1433.025 where: short stacking energy: -631.287 Base-Backbone interact. energy: 8.136 local terms energy: -711.820175 where: bonds (distance) C4'-P energy: -135.137 bonds (distance) P-C4' energy: -137.431 flat angles C4'-P-C4' energy: -160.154 flat angles P-C4'-P energy: -111.997 tors. eta vs tors. theta energy: -167.101 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -2003.412179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.412179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.627274 (E_RNA) where: Base-Base interactions energy: -1360.798 where: short stacking energy: -574.022 Base-Backbone interact. energy: -1.292 local terms energy: -643.537503 where: bonds (distance) C4'-P energy: -130.460 bonds (distance) P-C4' energy: -122.957 flat angles C4'-P-C4' energy: -143.357 flat angles P-C4'-P energy: -94.609 tors. eta vs tors. theta energy: -152.155 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1897.622508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.622508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.153022 (E_RNA) where: Base-Base interactions energy: -1312.330 where: short stacking energy: -545.619 Base-Backbone interact. energy: -0.660 local terms energy: -588.163102 where: bonds (distance) C4'-P energy: -133.470 bonds (distance) P-C4' energy: -137.409 flat angles C4'-P-C4' energy: -125.858 flat angles P-C4'-P energy: -55.923 tors. eta vs tors. theta energy: -135.503 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1834.128127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.128127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.759368 (E_RNA) where: Base-Base interactions energy: -1253.776 where: short stacking energy: -522.032 Base-Backbone interact. energy: 0.799 local terms energy: -587.781742 where: bonds (distance) C4'-P energy: -128.807 bonds (distance) P-C4' energy: -158.889 flat angles C4'-P-C4' energy: -114.925 flat angles P-C4'-P energy: -65.686 tors. eta vs tors. theta energy: -119.475 Dist. restrs. and SS energy: 6.631 (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: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2880.641974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.641974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.608283 (E_RNA) where: Base-Base interactions energy: -1986.106 where: short stacking energy: -794.897 Base-Backbone interact. energy: -4.523 local terms energy: -890.978790 where: bonds (distance) C4'-P energy: -163.340 bonds (distance) P-C4' energy: -165.970 flat angles C4'-P-C4' energy: -184.888 flat angles P-C4'-P energy: -135.236 tors. eta vs tors. theta energy: -241.545 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2760.832386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.832386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.261703 (E_RNA) where: Base-Base interactions energy: -1903.641 where: short stacking energy: -816.165 Base-Backbone interact. energy: -1.211 local terms energy: -858.409222 where: bonds (distance) C4'-P energy: -160.564 bonds (distance) P-C4' energy: -150.770 flat angles C4'-P-C4' energy: -180.776 flat angles P-C4'-P energy: -120.898 tors. eta vs tors. theta energy: -245.402 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2629.877193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.877193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.518758 (E_RNA) where: Base-Base interactions energy: -1808.960 where: short stacking energy: -773.312 Base-Backbone interact. energy: -0.364 local terms energy: -824.195185 where: bonds (distance) C4'-P energy: -149.827 bonds (distance) P-C4' energy: -144.559 flat angles C4'-P-C4' energy: -175.437 flat angles P-C4'-P energy: -128.739 tors. eta vs tors. theta energy: -225.634 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: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2409.870304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.870304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.598747 (E_RNA) where: Base-Base interactions energy: -1632.872 where: short stacking energy: -726.844 Base-Backbone interact. energy: 1.297 local terms energy: -780.023194 where: bonds (distance) C4'-P energy: -144.565 bonds (distance) P-C4' energy: -150.077 flat angles C4'-P-C4' energy: -168.185 flat angles P-C4'-P energy: -111.131 tors. eta vs tors. theta energy: -206.066 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -2371.097303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.097303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.899519 (E_RNA) where: Base-Base interactions energy: -1624.213 where: short stacking energy: -719.243 Base-Backbone interact. energy: -2.640 local terms energy: -746.046193 where: bonds (distance) C4'-P energy: -139.030 bonds (distance) P-C4' energy: -129.406 flat angles C4'-P-C4' energy: -171.786 flat angles P-C4'-P energy: -105.824 tors. eta vs tors. theta energy: -200.001 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -2267.820647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.820647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.722530 (E_RNA) where: Base-Base interactions energy: -1570.404 where: short stacking energy: -692.335 Base-Backbone interact. energy: 4.631 local terms energy: -706.948850 where: bonds (distance) C4'-P energy: -128.726 bonds (distance) P-C4' energy: -136.203 flat angles C4'-P-C4' energy: -157.663 flat angles P-C4'-P energy: -95.001 tors. eta vs tors. theta energy: -189.356 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: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -2157.013869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.013869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.206828 (E_RNA) where: Base-Base interactions energy: -1475.586 where: short stacking energy: -633.333 Base-Backbone interact. energy: -1.418 local terms energy: -683.202932 where: bonds (distance) C4'-P energy: -134.029 bonds (distance) P-C4' energy: -143.843 flat angles C4'-P-C4' energy: -136.034 flat angles P-C4'-P energy: -98.318 tors. eta vs tors. theta energy: -170.979 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -2028.615015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.615015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.941777 (E_RNA) where: Base-Base interactions energy: -1366.843 where: short stacking energy: -593.078 Base-Backbone interact. energy: -1.733 local terms energy: -664.366090 where: bonds (distance) C4'-P energy: -142.535 bonds (distance) P-C4' energy: -125.902 flat angles C4'-P-C4' energy: -143.277 flat angles P-C4'-P energy: -98.337 tors. eta vs tors. theta energy: -154.315 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: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1923.483494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.483494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.174013 (E_RNA) where: Base-Base interactions energy: -1277.156 where: short stacking energy: -536.488 Base-Backbone interact. energy: -1.684 local terms energy: -650.333791 where: bonds (distance) C4'-P energy: -122.339 bonds (distance) P-C4' energy: -155.977 flat angles C4'-P-C4' energy: -154.078 flat angles P-C4'-P energy: -85.587 tors. eta vs tors. theta energy: -132.353 Dist. restrs. and SS energy: 5.691 (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: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1850.487756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.487756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.647917 (E_RNA) where: Base-Base interactions energy: -1271.154 where: short stacking energy: -535.084 Base-Backbone interact. energy: 1.064 local terms energy: -587.557874 where: bonds (distance) C4'-P energy: -118.084 bonds (distance) P-C4' energy: -142.960 flat angles C4'-P-C4' energy: -129.725 flat angles P-C4'-P energy: -78.426 tors. eta vs tors. theta energy: -118.363 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2903.302604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.302604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.678615 (E_RNA) where: Base-Base interactions energy: -2020.948 where: short stacking energy: -849.263 Base-Backbone interact. energy: -2.660 local terms energy: -881.071133 where: bonds (distance) C4'-P energy: -171.907 bonds (distance) P-C4' energy: -161.187 flat angles C4'-P-C4' energy: -179.821 flat angles P-C4'-P energy: -124.010 tors. eta vs tors. theta energy: -244.147 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2781.702585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.702585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.067395 (E_RNA) where: Base-Base interactions energy: -1913.278 where: short stacking energy: -820.107 Base-Backbone interact. energy: -1.408 local terms energy: -870.382034 where: bonds (distance) C4'-P energy: -146.447 bonds (distance) P-C4' energy: -164.342 flat angles C4'-P-C4' energy: -180.752 flat angles P-C4'-P energy: -129.115 tors. eta vs tors. theta energy: -249.726 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2662.733359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.733359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.347193 (E_RNA) where: Base-Base interactions energy: -1815.114 where: short stacking energy: -754.112 Base-Backbone interact. energy: 6.131 local terms energy: -856.364283 where: bonds (distance) C4'-P energy: -161.010 bonds (distance) P-C4' energy: -163.651 flat angles C4'-P-C4' energy: -165.002 flat angles P-C4'-P energy: -122.339 tors. eta vs tors. theta energy: -244.363 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2417.813456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.813456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.497637 (E_RNA) where: Base-Base interactions energy: -1649.601 where: short stacking energy: -721.738 Base-Backbone interact. energy: -1.212 local terms energy: -768.684752 where: bonds (distance) C4'-P energy: -114.504 bonds (distance) P-C4' energy: -172.714 flat angles C4'-P-C4' energy: -176.289 flat angles P-C4'-P energy: -103.655 tors. eta vs tors. theta energy: -201.523 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -2423.568676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.568676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.859219 (E_RNA) where: Base-Base interactions energy: -1647.475 where: short stacking energy: -713.093 Base-Backbone interact. energy: -1.695 local terms energy: -777.689205 where: bonds (distance) C4'-P energy: -158.550 bonds (distance) P-C4' energy: -134.043 flat angles C4'-P-C4' energy: -180.374 flat angles P-C4'-P energy: -108.358 tors. eta vs tors. theta energy: -196.365 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: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -2253.191450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.191450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.907327 (E_RNA) where: Base-Base interactions energy: -1576.503 where: short stacking energy: -665.612 Base-Backbone interact. energy: 1.893 local terms energy: -682.297057 where: bonds (distance) C4'-P energy: -130.232 bonds (distance) P-C4' energy: -134.658 flat angles C4'-P-C4' energy: -151.132 flat angles P-C4'-P energy: -98.519 tors. eta vs tors. theta energy: -167.756 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: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -2151.107355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.107355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.397119 (E_RNA) where: Base-Base interactions energy: -1474.258 where: short stacking energy: -611.406 Base-Backbone interact. energy: -2.686 local terms energy: -678.453729 where: bonds (distance) C4'-P energy: -134.487 bonds (distance) P-C4' energy: -131.807 flat angles C4'-P-C4' energy: -160.949 flat angles P-C4'-P energy: -78.490 tors. eta vs tors. theta energy: -172.721 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -2008.837972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.837972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.462731 (E_RNA) where: Base-Base interactions energy: -1369.505 where: short stacking energy: -582.836 Base-Backbone interact. energy: 1.187 local terms energy: -643.144240 where: bonds (distance) C4'-P energy: -122.197 bonds (distance) P-C4' energy: -112.448 flat angles C4'-P-C4' energy: -147.224 flat angles P-C4'-P energy: -97.297 tors. eta vs tors. theta energy: -163.978 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1955.677187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.677187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.012991 (E_RNA) where: Base-Base interactions energy: -1351.561 where: short stacking energy: -569.179 Base-Backbone interact. energy: -2.652 local terms energy: -604.799376 where: bonds (distance) C4'-P energy: -102.432 bonds (distance) P-C4' energy: -130.653 flat angles C4'-P-C4' energy: -138.905 flat angles P-C4'-P energy: -93.963 tors. eta vs tors. theta energy: -138.848 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: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1809.663837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.663837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.443657 (E_RNA) where: Base-Base interactions energy: -1242.573 where: short stacking energy: -502.905 Base-Backbone interact. energy: 0.729 local terms energy: -573.599760 where: bonds (distance) C4'-P energy: -128.418 bonds (distance) P-C4' energy: -135.693 flat angles C4'-P-C4' energy: -124.572 flat angles P-C4'-P energy: -73.720 tors. eta vs tors. theta energy: -111.197 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2895.030202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.030202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.026915 (E_RNA) where: Base-Base interactions energy: -2001.552 where: short stacking energy: -852.774 Base-Backbone interact. energy: -3.909 local terms energy: -890.565683 where: bonds (distance) C4'-P energy: -161.698 bonds (distance) P-C4' energy: -169.210 flat angles C4'-P-C4' energy: -188.457 flat angles P-C4'-P energy: -123.948 tors. eta vs tors. theta energy: -247.252 Dist. restrs. and SS energy: 0.997 (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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2776.294099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.294099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.482000 (E_RNA) where: Base-Base interactions energy: -1917.221 where: short stacking energy: -799.599 Base-Backbone interact. energy: 1.192 local terms energy: -862.453218 where: bonds (distance) C4'-P energy: -150.659 bonds (distance) P-C4' energy: -161.450 flat angles C4'-P-C4' energy: -188.630 flat angles P-C4'-P energy: -122.740 tors. eta vs tors. theta energy: -238.974 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2664.255403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.255403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.841720 (E_RNA) where: Base-Base interactions energy: -1829.753 where: short stacking energy: -784.554 Base-Backbone interact. energy: -2.711 local terms energy: -835.377478 where: bonds (distance) C4'-P energy: -143.450 bonds (distance) P-C4' energy: -165.426 flat angles C4'-P-C4' energy: -185.731 flat angles P-C4'-P energy: -104.835 tors. eta vs tors. theta energy: -235.936 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: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2463.669035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.669035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.790348 (E_RNA) where: Base-Base interactions energy: -1659.353 where: short stacking energy: -730.976 Base-Backbone interact. energy: -2.544 local terms energy: -803.892787 where: bonds (distance) C4'-P energy: -148.372 bonds (distance) P-C4' energy: -147.068 flat angles C4'-P-C4' energy: -171.408 flat angles P-C4'-P energy: -121.971 tors. eta vs tors. theta energy: -215.075 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2385.095810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.095810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.931616 (E_RNA) where: Base-Base interactions energy: -1624.876 where: short stacking energy: -696.489 Base-Backbone interact. energy: -0.284 local terms energy: -761.771694 where: bonds (distance) C4'-P energy: -145.667 bonds (distance) P-C4' energy: -135.617 flat angles C4'-P-C4' energy: -164.527 flat angles P-C4'-P energy: -105.978 tors. eta vs tors. theta energy: -209.981 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -2228.197424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.197424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.078899 (E_RNA) where: Base-Base interactions energy: -1491.773 where: short stacking energy: -641.757 Base-Backbone interact. energy: -2.592 local terms energy: -736.713370 where: bonds (distance) C4'-P energy: -140.008 bonds (distance) P-C4' energy: -155.656 flat angles C4'-P-C4' energy: -154.402 flat angles P-C4'-P energy: -110.054 tors. eta vs tors. theta energy: -176.593 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -2139.036655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.036655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.749612 (E_RNA) where: Base-Base interactions energy: -1475.505 where: short stacking energy: -604.316 Base-Backbone interact. energy: -0.331 local terms energy: -666.913014 where: bonds (distance) C4'-P energy: -125.382 bonds (distance) P-C4' energy: -138.595 flat angles C4'-P-C4' energy: -145.050 flat angles P-C4'-P energy: -107.679 tors. eta vs tors. theta energy: -150.207 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -2015.246551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.246551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.109211 (E_RNA) where: Base-Base interactions energy: -1370.251 where: short stacking energy: -591.541 Base-Backbone interact. energy: 2.209 local terms energy: -649.066503 where: bonds (distance) C4'-P energy: -115.937 bonds (distance) P-C4' energy: -136.713 flat angles C4'-P-C4' energy: -156.795 flat angles P-C4'-P energy: -81.371 tors. eta vs tors. theta energy: -158.250 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1925.221228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.221228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.661532 (E_RNA) where: Base-Base interactions energy: -1297.211 where: short stacking energy: -549.969 Base-Backbone interact. energy: -1.487 local terms energy: -629.963166 where: bonds (distance) C4'-P energy: -117.885 bonds (distance) P-C4' energy: -152.369 flat angles C4'-P-C4' energy: -140.445 flat angles P-C4'-P energy: -81.545 tors. eta vs tors. theta energy: -137.719 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: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1807.160305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.160305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.376171 (E_RNA) where: Base-Base interactions energy: -1219.215 where: short stacking energy: -512.798 Base-Backbone interact. energy: 0.189 local terms energy: -598.350093 where: bonds (distance) C4'-P energy: -110.709 bonds (distance) P-C4' energy: -137.055 flat angles C4'-P-C4' energy: -152.047 flat angles P-C4'-P energy: -88.092 tors. eta vs tors. theta energy: -110.447 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2865.021861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.021861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.848678 (E_RNA) where: Base-Base interactions energy: -2007.567 where: short stacking energy: -811.367 Base-Backbone interact. energy: -5.101 local terms energy: -853.181252 where: bonds (distance) C4'-P energy: -163.911 bonds (distance) P-C4' energy: -149.481 flat angles C4'-P-C4' energy: -181.664 flat angles P-C4'-P energy: -128.889 tors. eta vs tors. theta energy: -229.236 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2754.368234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.368234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.615201 (E_RNA) where: Base-Base interactions energy: -1894.818 where: short stacking energy: -817.554 Base-Backbone interact. energy: -1.022 local terms energy: -860.775854 where: bonds (distance) C4'-P energy: -142.670 bonds (distance) P-C4' energy: -155.417 flat angles C4'-P-C4' energy: -190.389 flat angles P-C4'-P energy: -135.465 tors. eta vs tors. theta energy: -236.836 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2712.901045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.901045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.803456 (E_RNA) where: Base-Base interactions energy: -1857.886 where: short stacking energy: -808.331 Base-Backbone interact. energy: -0.146 local terms energy: -857.771633 where: bonds (distance) C4'-P energy: -160.380 bonds (distance) P-C4' energy: -147.790 flat angles C4'-P-C4' energy: -188.728 flat angles P-C4'-P energy: -123.505 tors. eta vs tors. theta energy: -237.369 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: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2477.606252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.606252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.131540 (E_RNA) where: Base-Base interactions energy: -1665.017 where: short stacking energy: -727.194 Base-Backbone interact. energy: 0.124 local terms energy: -814.238635 where: bonds (distance) C4'-P energy: -154.678 bonds (distance) P-C4' energy: -158.809 flat angles C4'-P-C4' energy: -175.642 flat angles P-C4'-P energy: -107.083 tors. eta vs tors. theta energy: -218.026 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2377.055677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.055677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.825921 (E_RNA) where: Base-Base interactions energy: -1607.067 where: short stacking energy: -682.199 Base-Backbone interact. energy: -3.373 local terms energy: -768.385924 where: bonds (distance) C4'-P energy: -152.586 bonds (distance) P-C4' energy: -154.309 flat angles C4'-P-C4' energy: -162.555 flat angles P-C4'-P energy: -105.687 tors. eta vs tors. theta energy: -193.249 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -2237.114363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.114363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.853207 (E_RNA) where: Base-Base interactions energy: -1512.138 where: short stacking energy: -635.143 Base-Backbone interact. energy: 1.011 local terms energy: -728.726477 where: bonds (distance) C4'-P energy: -152.777 bonds (distance) P-C4' energy: -145.560 flat angles C4'-P-C4' energy: -148.224 flat angles P-C4'-P energy: -108.495 tors. eta vs tors. theta energy: -173.670 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: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -2163.338712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.338712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.340160 (E_RNA) where: Base-Base interactions energy: -1491.326 where: short stacking energy: -608.153 Base-Backbone interact. energy: -3.468 local terms energy: -670.546212 where: bonds (distance) C4'-P energy: -149.608 bonds (distance) P-C4' energy: -127.560 flat angles C4'-P-C4' energy: -157.880 flat angles P-C4'-P energy: -71.658 tors. eta vs tors. theta energy: -163.840 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -2108.896153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.896153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.302865 (E_RNA) where: Base-Base interactions energy: -1427.761 where: short stacking energy: -590.966 Base-Backbone interact. energy: -0.202 local terms energy: -683.339650 where: bonds (distance) C4'-P energy: -132.496 bonds (distance) P-C4' energy: -133.224 flat angles C4'-P-C4' energy: -170.045 flat angles P-C4'-P energy: -86.996 tors. eta vs tors. theta energy: -160.579 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1905.613477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.613477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.750132 (E_RNA) where: Base-Base interactions energy: -1292.460 where: short stacking energy: -527.800 Base-Backbone interact. energy: 3.018 local terms energy: -621.308048 where: bonds (distance) C4'-P energy: -138.087 bonds (distance) P-C4' energy: -119.673 flat angles C4'-P-C4' energy: -136.951 flat angles P-C4'-P energy: -87.335 tors. eta vs tors. theta energy: -139.262 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: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1839.444692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.444692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.655660 (E_RNA) where: Base-Base interactions energy: -1262.087 where: short stacking energy: -541.971 Base-Backbone interact. energy: 1.031 local terms energy: -582.599843 where: bonds (distance) C4'-P energy: -122.745 bonds (distance) P-C4' energy: -120.867 flat angles C4'-P-C4' energy: -120.128 flat angles P-C4'-P energy: -83.456 tors. eta vs tors. theta energy: -135.405 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2864.189933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.189933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.854519 (E_RNA) where: Base-Base interactions energy: -1993.862 where: short stacking energy: -833.304 Base-Backbone interact. energy: 0.951 local terms energy: -872.943119 where: bonds (distance) C4'-P energy: -150.530 bonds (distance) P-C4' energy: -169.937 flat angles C4'-P-C4' energy: -182.313 flat angles P-C4'-P energy: -132.651 tors. eta vs tors. theta energy: -237.511 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2760.484127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.484127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.138697 (E_RNA) where: Base-Base interactions energy: -1929.109 where: short stacking energy: -852.621 Base-Backbone interact. energy: -0.450 local terms energy: -832.580209 where: bonds (distance) C4'-P energy: -126.826 bonds (distance) P-C4' energy: -158.473 flat angles C4'-P-C4' energy: -181.639 flat angles P-C4'-P energy: -119.968 tors. eta vs tors. theta energy: -245.675 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2719.668649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.668649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.615790 (E_RNA) where: Base-Base interactions energy: -1868.516 where: short stacking energy: -781.895 Base-Backbone interact. energy: -2.885 local terms energy: -849.215303 where: bonds (distance) C4'-P energy: -169.997 bonds (distance) P-C4' energy: -156.009 flat angles C4'-P-C4' energy: -176.360 flat angles P-C4'-P energy: -117.909 tors. eta vs tors. theta energy: -228.939 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2450.677078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.677078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.964811 (E_RNA) where: Base-Base interactions energy: -1648.331 where: short stacking energy: -719.723 Base-Backbone interact. energy: -1.308 local terms energy: -804.325403 where: bonds (distance) C4'-P energy: -142.240 bonds (distance) P-C4' energy: -162.188 flat angles C4'-P-C4' energy: -166.792 flat angles P-C4'-P energy: -130.870 tors. eta vs tors. theta energy: -202.236 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: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2411.320319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.320319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.159434 (E_RNA) where: Base-Base interactions energy: -1659.556 where: short stacking energy: -721.453 Base-Backbone interact. energy: -0.062 local terms energy: -753.541163 where: bonds (distance) C4'-P energy: -146.370 bonds (distance) P-C4' energy: -140.903 flat angles C4'-P-C4' energy: -164.534 flat angles P-C4'-P energy: -96.532 tors. eta vs tors. theta energy: -205.202 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -2199.615263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.615263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.301334 (E_RNA) where: Base-Base interactions energy: -1515.455 where: short stacking energy: -650.224 Base-Backbone interact. energy: 3.960 local terms energy: -689.805831 where: bonds (distance) C4'-P energy: -131.551 bonds (distance) P-C4' energy: -145.034 flat angles C4'-P-C4' energy: -154.162 flat angles P-C4'-P energy: -92.383 tors. eta vs tors. theta energy: -166.676 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -2164.625950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.625950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.317474 (E_RNA) where: Base-Base interactions energy: -1496.406 where: short stacking energy: -628.360 Base-Backbone interact. energy: -3.278 local terms energy: -666.632947 where: bonds (distance) C4'-P energy: -126.900 bonds (distance) P-C4' energy: -135.246 flat angles C4'-P-C4' energy: -147.612 flat angles P-C4'-P energy: -89.484 tors. eta vs tors. theta energy: -167.391 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: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -2059.548135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.548135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.901283 (E_RNA) where: Base-Base interactions energy: -1390.321 where: short stacking energy: -588.895 Base-Backbone interact. energy: -1.737 local terms energy: -669.843461 where: bonds (distance) C4'-P energy: -144.171 bonds (distance) P-C4' energy: -119.981 flat angles C4'-P-C4' energy: -161.441 flat angles P-C4'-P energy: -88.111 tors. eta vs tors. theta energy: -156.138 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: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1877.914026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.914026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.444493 (E_RNA) where: Base-Base interactions energy: -1292.396 where: short stacking energy: -530.740 Base-Backbone interact. energy: -2.751 local terms energy: -586.297796 where: bonds (distance) C4'-P energy: -117.920 bonds (distance) P-C4' energy: -131.215 flat angles C4'-P-C4' energy: -148.345 flat angles P-C4'-P energy: -65.237 tors. eta vs tors. theta energy: -123.582 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: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1808.281986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.281986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.063637 (E_RNA) where: Base-Base interactions energy: -1197.015 where: short stacking energy: -491.693 Base-Backbone interact. energy: 1.510 local terms energy: -617.558182 where: bonds (distance) C4'-P energy: -139.685 bonds (distance) P-C4' energy: -123.178 flat angles C4'-P-C4' energy: -150.818 flat angles P-C4'-P energy: -100.418 tors. eta vs tors. theta energy: -103.459 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2894.802190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.802190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.100683 (E_RNA) where: Base-Base interactions energy: -2010.093 where: short stacking energy: -857.393 Base-Backbone interact. energy: -4.456 local terms energy: -882.551386 where: bonds (distance) C4'-P energy: -149.546 bonds (distance) P-C4' energy: -178.055 flat angles C4'-P-C4' energy: -173.036 flat angles P-C4'-P energy: -128.749 tors. eta vs tors. theta energy: -253.166 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: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2780.227198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.227198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.357614 (E_RNA) where: Base-Base interactions energy: -1934.943 where: short stacking energy: -827.240 Base-Backbone interact. energy: -1.599 local terms energy: -844.815046 where: bonds (distance) C4'-P energy: -129.108 bonds (distance) P-C4' energy: -173.127 flat angles C4'-P-C4' energy: -176.876 flat angles P-C4'-P energy: -131.031 tors. eta vs tors. theta energy: -234.672 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2708.357319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.357319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.824129 (E_RNA) where: Base-Base interactions energy: -1872.342 where: short stacking energy: -795.939 Base-Backbone interact. energy: -5.670 local terms energy: -831.811682 where: bonds (distance) C4'-P energy: -139.468 bonds (distance) P-C4' energy: -160.525 flat angles C4'-P-C4' energy: -177.457 flat angles P-C4'-P energy: -117.101 tors. eta vs tors. theta energy: -237.261 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2474.198985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.198985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.658807 (E_RNA) where: Base-Base interactions energy: -1703.984 where: short stacking energy: -717.488 Base-Backbone interact. energy: -1.553 local terms energy: -771.121702 where: bonds (distance) C4'-P energy: -122.425 bonds (distance) P-C4' energy: -163.389 flat angles C4'-P-C4' energy: -157.847 flat angles P-C4'-P energy: -107.944 tors. eta vs tors. theta energy: -219.517 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2291.565813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.565813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.087734 (E_RNA) where: Base-Base interactions energy: -1530.962 where: short stacking energy: -665.326 Base-Backbone interact. energy: -0.923 local terms energy: -761.202730 where: bonds (distance) C4'-P energy: -139.743 bonds (distance) P-C4' energy: -148.904 flat angles C4'-P-C4' energy: -171.541 flat angles P-C4'-P energy: -101.292 tors. eta vs tors. theta energy: -199.723 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: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2235.128464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.128464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.797785 (E_RNA) where: Base-Base interactions energy: -1528.990 where: short stacking energy: -658.733 Base-Backbone interact. energy: -3.399 local terms energy: -704.408892 where: bonds (distance) C4'-P energy: -135.755 bonds (distance) P-C4' energy: -117.523 flat angles C4'-P-C4' energy: -167.338 flat angles P-C4'-P energy: -107.449 tors. eta vs tors. theta energy: -176.344 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -2147.766467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.766467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.471517 (E_RNA) where: Base-Base interactions energy: -1464.371 where: short stacking energy: -614.720 Base-Backbone interact. energy: 2.247 local terms energy: -688.346889 where: bonds (distance) C4'-P energy: -138.320 bonds (distance) P-C4' energy: -126.550 flat angles C4'-P-C4' energy: -153.769 flat angles P-C4'-P energy: -101.437 tors. eta vs tors. theta energy: -168.271 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1957.913467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.913467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.238570 (E_RNA) where: Base-Base interactions energy: -1313.844 where: short stacking energy: -547.952 Base-Backbone interact. energy: -3.863 local terms energy: -644.531803 where: bonds (distance) C4'-P energy: -115.216 bonds (distance) P-C4' energy: -154.126 flat angles C4'-P-C4' energy: -144.463 flat angles P-C4'-P energy: -91.536 tors. eta vs tors. theta energy: -139.190 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: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1887.541401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.541401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.229104 (E_RNA) where: Base-Base interactions energy: -1297.757 where: short stacking energy: -537.351 Base-Backbone interact. energy: 10.766 local terms energy: -607.237655 where: bonds (distance) C4'-P energy: -119.884 bonds (distance) P-C4' energy: -117.566 flat angles C4'-P-C4' energy: -137.197 flat angles P-C4'-P energy: -91.425 tors. eta vs tors. theta energy: -141.165 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1852.413547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.413547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.850431 (E_RNA) where: Base-Base interactions energy: -1253.784 where: short stacking energy: -497.683 Base-Backbone interact. energy: -0.018 local terms energy: -608.048982 where: bonds (distance) C4'-P energy: -127.732 bonds (distance) P-C4' energy: -139.803 flat angles C4'-P-C4' energy: -132.356 flat angles P-C4'-P energy: -79.172 tors. eta vs tors. theta energy: -128.985 Dist. restrs. and SS energy: 9.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2891.983596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.983596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.564053 (E_RNA) where: Base-Base interactions energy: -2012.336 where: short stacking energy: -835.720 Base-Backbone interact. energy: -6.778 local terms energy: -875.450200 where: bonds (distance) C4'-P energy: -153.481 bonds (distance) P-C4' energy: -179.591 flat angles C4'-P-C4' energy: -175.607 flat angles P-C4'-P energy: -121.824 tors. eta vs tors. theta energy: -244.948 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2745.672848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.672848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.275105 (E_RNA) where: Base-Base interactions energy: -1894.775 where: short stacking energy: -801.317 Base-Backbone interact. energy: -5.785 local terms energy: -846.715109 where: bonds (distance) C4'-P energy: -146.042 bonds (distance) P-C4' energy: -157.716 flat angles C4'-P-C4' energy: -182.755 flat angles P-C4'-P energy: -128.345 tors. eta vs tors. theta energy: -231.858 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2686.114637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.114637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.393632 (E_RNA) where: Base-Base interactions energy: -1861.491 where: short stacking energy: -802.133 Base-Backbone interact. energy: -2.218 local terms energy: -824.684535 where: bonds (distance) C4'-P energy: -147.058 bonds (distance) P-C4' energy: -133.766 flat angles C4'-P-C4' energy: -192.479 flat angles P-C4'-P energy: -121.512 tors. eta vs tors. theta energy: -229.869 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2452.536357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.536357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.222162 (E_RNA) where: Base-Base interactions energy: -1671.814 where: short stacking energy: -712.230 Base-Backbone interact. energy: 1.038 local terms energy: -784.446529 where: bonds (distance) C4'-P energy: -144.659 bonds (distance) P-C4' energy: -144.206 flat angles C4'-P-C4' energy: -172.556 flat angles P-C4'-P energy: -114.366 tors. eta vs tors. theta energy: -208.659 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: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2296.073814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.073814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.121735 (E_RNA) where: Base-Base interactions energy: -1542.502 where: short stacking energy: -684.695 Base-Backbone interact. energy: -4.265 local terms energy: -751.354695 where: bonds (distance) C4'-P energy: -123.967 bonds (distance) P-C4' energy: -156.743 flat angles C4'-P-C4' energy: -172.024 flat angles P-C4'-P energy: -95.348 tors. eta vs tors. theta energy: -203.273 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: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2207.866610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.866610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.229836 (E_RNA) where: Base-Base interactions energy: -1505.301 where: short stacking energy: -646.817 Base-Backbone interact. energy: 0.847 local terms energy: -707.774950 where: bonds (distance) C4'-P energy: -129.857 bonds (distance) P-C4' energy: -140.381 flat angles C4'-P-C4' energy: -151.247 flat angles P-C4'-P energy: -110.407 tors. eta vs tors. theta energy: -175.882 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -2138.945477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.945477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.808517 (E_RNA) where: Base-Base interactions energy: -1492.808 where: short stacking energy: -659.917 Base-Backbone interact. energy: 0.343 local terms energy: -650.343749 where: bonds (distance) C4'-P energy: -127.217 bonds (distance) P-C4' energy: -117.988 flat angles C4'-P-C4' energy: -126.013 flat angles P-C4'-P energy: -96.450 tors. eta vs tors. theta energy: -182.675 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -2024.515773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.515773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.602116 (E_RNA) where: Base-Base interactions energy: -1314.749 where: short stacking energy: -577.419 Base-Backbone interact. energy: -3.571 local terms energy: -712.281480 where: bonds (distance) C4'-P energy: -158.810 bonds (distance) P-C4' energy: -151.886 flat angles C4'-P-C4' energy: -150.680 flat angles P-C4'-P energy: -104.555 tors. eta vs tors. theta energy: -146.350 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1913.958777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.958777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.785879 (E_RNA) where: Base-Base interactions energy: -1319.886 where: short stacking energy: -548.720 Base-Backbone interact. energy: -1.011 local terms energy: -595.889408 where: bonds (distance) C4'-P energy: -106.531 bonds (distance) P-C4' energy: -126.363 flat angles C4'-P-C4' energy: -138.903 flat angles P-C4'-P energy: -90.926 tors. eta vs tors. theta energy: -133.167 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1812.696666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.696666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.883744 (E_RNA) where: Base-Base interactions energy: -1240.413 where: short stacking energy: -502.260 Base-Backbone interact. energy: -0.162 local terms energy: -578.308879 where: bonds (distance) C4'-P energy: -120.117 bonds (distance) P-C4' energy: -113.203 flat angles C4'-P-C4' energy: -141.092 flat angles P-C4'-P energy: -86.053 tors. eta vs tors. theta energy: -117.843 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: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2882.163481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.163481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.920946 (E_RNA) where: Base-Base interactions energy: -2009.760 where: short stacking energy: -826.197 Base-Backbone interact. energy: -2.690 local terms energy: -872.471267 where: bonds (distance) C4'-P energy: -146.523 bonds (distance) P-C4' energy: -174.841 flat angles C4'-P-C4' energy: -184.415 flat angles P-C4'-P energy: -134.722 tors. eta vs tors. theta energy: -231.970 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2749.369109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.369109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.526466 (E_RNA) where: Base-Base interactions energy: -1914.093 where: short stacking energy: -808.687 Base-Backbone interact. energy: -1.150 local terms energy: -835.283146 where: bonds (distance) C4'-P energy: -145.056 bonds (distance) P-C4' energy: -156.582 flat angles C4'-P-C4' energy: -174.499 flat angles P-C4'-P energy: -120.676 tors. eta vs tors. theta energy: -238.470 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2629.374296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.374296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.389643 (E_RNA) where: Base-Base interactions energy: -1804.692 where: short stacking energy: -771.299 Base-Backbone interact. energy: -2.221 local terms energy: -824.476079 where: bonds (distance) C4'-P energy: -142.149 bonds (distance) P-C4' energy: -167.104 flat angles C4'-P-C4' energy: -181.781 flat angles P-C4'-P energy: -118.613 tors. eta vs tors. theta energy: -214.830 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: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2473.439090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.439090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.138644 (E_RNA) where: Base-Base interactions energy: -1688.366 where: short stacking energy: -744.532 Base-Backbone interact. energy: -0.907 local terms energy: -786.865173 where: bonds (distance) C4'-P energy: -141.441 bonds (distance) P-C4' energy: -148.801 flat angles C4'-P-C4' energy: -175.646 flat angles P-C4'-P energy: -120.134 tors. eta vs tors. theta energy: -200.843 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2266.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.776831 (E_RNA) where: Base-Base interactions energy: -1539.811 where: short stacking energy: -657.599 Base-Backbone interact. energy: -1.698 local terms energy: -725.268309 where: bonds (distance) C4'-P energy: -149.776 bonds (distance) P-C4' energy: -147.346 flat angles C4'-P-C4' energy: -153.360 flat angles P-C4'-P energy: -99.960 tors. eta vs tors. theta energy: -174.826 Dist. restrs. and SS energy: 0.768 (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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2259.685349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.685349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.337263 (E_RNA) where: Base-Base interactions energy: -1523.496 where: short stacking energy: -648.444 Base-Backbone interact. energy: 1.672 local terms energy: -739.512863 where: bonds (distance) C4'-P energy: -142.319 bonds (distance) P-C4' energy: -160.292 flat angles C4'-P-C4' energy: -168.583 flat angles P-C4'-P energy: -97.000 tors. eta vs tors. theta energy: -171.319 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -2178.662398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.662398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.938150 (E_RNA) where: Base-Base interactions energy: -1531.135 where: short stacking energy: -626.749 Base-Backbone interact. energy: -0.777 local terms energy: -650.026145 where: bonds (distance) C4'-P energy: -138.407 bonds (distance) P-C4' energy: -130.651 flat angles C4'-P-C4' energy: -142.000 flat angles P-C4'-P energy: -67.607 tors. eta vs tors. theta energy: -171.362 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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -2014.425393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.425393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.877493 (E_RNA) where: Base-Base interactions energy: -1358.196 where: short stacking energy: -554.022 Base-Backbone interact. energy: 3.841 local terms energy: -662.522905 where: bonds (distance) C4'-P energy: -135.197 bonds (distance) P-C4' energy: -127.215 flat angles C4'-P-C4' energy: -164.770 flat angles P-C4'-P energy: -96.203 tors. eta vs tors. theta energy: -139.138 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1941.032104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.032104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.657747 (E_RNA) where: Base-Base interactions energy: -1296.914 where: short stacking energy: -555.033 Base-Backbone interact. energy: 1.749 local terms energy: -649.493032 where: bonds (distance) C4'-P energy: -121.498 bonds (distance) P-C4' energy: -125.875 flat angles C4'-P-C4' energy: -146.087 flat angles P-C4'-P energy: -106.501 tors. eta vs tors. theta energy: -149.532 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: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1824.034382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.034382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.416606 (E_RNA) where: Base-Base interactions energy: -1269.277 where: short stacking energy: -517.766 Base-Backbone interact. energy: 0.121 local terms energy: -560.261456 where: bonds (distance) C4'-P energy: -105.072 bonds (distance) P-C4' energy: -125.008 flat angles C4'-P-C4' energy: -123.944 flat angles P-C4'-P energy: -100.053 tors. eta vs tors. theta energy: -106.185 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: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2907.727709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.727709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.182996 (E_RNA) where: Base-Base interactions energy: -1998.812 where: short stacking energy: -827.631 Base-Backbone interact. energy: -2.903 local terms energy: -907.467220 where: bonds (distance) C4'-P energy: -179.530 bonds (distance) P-C4' energy: -164.375 flat angles C4'-P-C4' energy: -185.797 flat angles P-C4'-P energy: -133.443 tors. eta vs tors. theta energy: -244.322 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2781.388311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.388311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.852407 (E_RNA) where: Base-Base interactions energy: -1923.162 where: short stacking energy: -809.598 Base-Backbone interact. energy: -1.739 local terms energy: -857.950980 where: bonds (distance) C4'-P energy: -152.578 bonds (distance) P-C4' energy: -149.375 flat angles C4'-P-C4' energy: -194.214 flat angles P-C4'-P energy: -119.860 tors. eta vs tors. theta energy: -241.923 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2659.308562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.308562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.150806 (E_RNA) where: Base-Base interactions energy: -1840.704 where: short stacking energy: -775.800 Base-Backbone interact. energy: 0.022 local terms energy: -820.469039 where: bonds (distance) C4'-P energy: -168.566 bonds (distance) P-C4' energy: -141.951 flat angles C4'-P-C4' energy: -173.119 flat angles P-C4'-P energy: -117.360 tors. eta vs tors. theta energy: -219.474 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2494.370456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.370456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.162309 (E_RNA) where: Base-Base interactions energy: -1703.792 where: short stacking energy: -737.550 Base-Backbone interact. energy: -0.481 local terms energy: -792.889087 where: bonds (distance) C4'-P energy: -158.699 bonds (distance) P-C4' energy: -155.466 flat angles C4'-P-C4' energy: -164.013 flat angles P-C4'-P energy: -105.910 tors. eta vs tors. theta energy: -208.802 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: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2279.864863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.864863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.111366 (E_RNA) where: Base-Base interactions energy: -1564.550 where: short stacking energy: -670.621 Base-Backbone interact. energy: 3.875 local terms energy: -722.436693 where: bonds (distance) C4'-P energy: -143.468 bonds (distance) P-C4' energy: -134.574 flat angles C4'-P-C4' energy: -169.037 flat angles P-C4'-P energy: -99.520 tors. eta vs tors. theta energy: -175.839 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -2246.307426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.307426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.235616 (E_RNA) where: Base-Base interactions energy: -1531.110 where: short stacking energy: -635.927 Base-Backbone interact. energy: 3.130 local terms energy: -719.255889 where: bonds (distance) C4'-P energy: -145.452 bonds (distance) P-C4' energy: -138.160 flat angles C4'-P-C4' energy: -167.302 flat angles P-C4'-P energy: -100.876 tors. eta vs tors. theta energy: -167.466 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -2171.381925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.381925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.116510 (E_RNA) where: Base-Base interactions energy: -1464.560 where: short stacking energy: -609.492 Base-Backbone interact. energy: 3.010 local terms energy: -711.567060 where: bonds (distance) C4'-P energy: -144.103 bonds (distance) P-C4' energy: -161.283 flat angles C4'-P-C4' energy: -158.022 flat angles P-C4'-P energy: -88.564 tors. eta vs tors. theta energy: -159.595 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -2010.894898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.894898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.905885 (E_RNA) where: Base-Base interactions energy: -1345.283 where: short stacking energy: -588.607 Base-Backbone interact. energy: 10.428 local terms energy: -681.050812 where: bonds (distance) C4'-P energy: -139.595 bonds (distance) P-C4' energy: -142.941 flat angles C4'-P-C4' energy: -154.177 flat angles P-C4'-P energy: -87.615 tors. eta vs tors. theta energy: -156.723 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1981.423911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.423911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.082641 (E_RNA) where: Base-Base interactions energy: -1304.700 where: short stacking energy: -546.723 Base-Backbone interact. energy: -0.801 local terms energy: -678.581272 where: bonds (distance) C4'-P energy: -116.030 bonds (distance) P-C4' energy: -146.213 flat angles C4'-P-C4' energy: -167.553 flat angles P-C4'-P energy: -113.398 tors. eta vs tors. theta energy: -135.388 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: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1825.570078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.570078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.505271 (E_RNA) where: Base-Base interactions energy: -1252.481 where: short stacking energy: -498.482 Base-Backbone interact. energy: -0.679 local terms energy: -576.345048 where: bonds (distance) C4'-P energy: -141.637 bonds (distance) P-C4' energy: -118.023 flat angles C4'-P-C4' energy: -148.380 flat angles P-C4'-P energy: -71.267 tors. eta vs tors. theta energy: -97.037 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: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2875.741101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.741101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.344284 (E_RNA) where: Base-Base interactions energy: -2013.174 where: short stacking energy: -826.293 Base-Backbone interact. energy: -2.056 local terms energy: -862.113728 where: bonds (distance) C4'-P energy: -158.164 bonds (distance) P-C4' energy: -158.005 flat angles C4'-P-C4' energy: -194.789 flat angles P-C4'-P energy: -108.994 tors. eta vs tors. theta energy: -242.160 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2772.966456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.966456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.007278 (E_RNA) where: Base-Base interactions energy: -1928.677 where: short stacking energy: -829.172 Base-Backbone interact. energy: 1.710 local terms energy: -847.040148 where: bonds (distance) C4'-P energy: -159.641 bonds (distance) P-C4' energy: -147.259 flat angles C4'-P-C4' energy: -185.683 flat angles P-C4'-P energy: -122.343 tors. eta vs tors. theta energy: -232.114 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2601.335551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.335551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.431111 (E_RNA) where: Base-Base interactions energy: -1774.565 where: short stacking energy: -766.384 Base-Backbone interact. energy: -2.676 local terms energy: -825.190126 where: bonds (distance) C4'-P energy: -159.620 bonds (distance) P-C4' energy: -138.395 flat angles C4'-P-C4' energy: -178.419 flat angles P-C4'-P energy: -113.861 tors. eta vs tors. theta energy: -234.894 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2481.400920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.400920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.944250 (E_RNA) where: Base-Base interactions energy: -1700.324 where: short stacking energy: -748.824 Base-Backbone interact. energy: -0.922 local terms energy: -782.698393 where: bonds (distance) C4'-P energy: -139.439 bonds (distance) P-C4' energy: -135.659 flat angles C4'-P-C4' energy: -163.909 flat angles P-C4'-P energy: -118.809 tors. eta vs tors. theta energy: -224.881 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -2325.509407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.509407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.890624 (E_RNA) where: Base-Base interactions energy: -1564.315 where: short stacking energy: -685.022 Base-Backbone interact. energy: -2.309 local terms energy: -761.266227 where: bonds (distance) C4'-P energy: -147.349 bonds (distance) P-C4' energy: -162.026 flat angles C4'-P-C4' energy: -165.234 flat angles P-C4'-P energy: -96.067 tors. eta vs tors. theta energy: -190.590 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2213.489284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.489284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.461602 (E_RNA) where: Base-Base interactions energy: -1505.796 where: short stacking energy: -632.886 Base-Backbone interact. energy: 1.512 local terms energy: -710.177073 where: bonds (distance) C4'-P energy: -144.556 bonds (distance) P-C4' energy: -135.804 flat angles C4'-P-C4' energy: -165.173 flat angles P-C4'-P energy: -90.313 tors. eta vs tors. theta energy: -174.331 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -2212.628041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.628041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.835928 (E_RNA) where: Base-Base interactions energy: -1526.489 where: short stacking energy: -657.906 Base-Backbone interact. energy: 3.934 local terms energy: -694.280539 where: bonds (distance) C4'-P energy: -132.771 bonds (distance) P-C4' energy: -132.698 flat angles C4'-P-C4' energy: -151.094 flat angles P-C4'-P energy: -89.013 tors. eta vs tors. theta energy: -188.704 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: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1953.471297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.471297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.160031 (E_RNA) where: Base-Base interactions energy: -1354.182 where: short stacking energy: -559.933 Base-Backbone interact. energy: -2.476 local terms energy: -599.502256 where: bonds (distance) C4'-P energy: -124.006 bonds (distance) P-C4' energy: -133.091 flat angles C4'-P-C4' energy: -134.719 flat angles P-C4'-P energy: -68.017 tors. eta vs tors. theta energy: -139.670 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1976.874636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.874636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.800533 (E_RNA) where: Base-Base interactions energy: -1352.114 where: short stacking energy: -582.013 Base-Backbone interact. energy: 1.820 local terms energy: -629.506539 where: bonds (distance) C4'-P energy: -128.642 bonds (distance) P-C4' energy: -134.183 flat angles C4'-P-C4' energy: -147.186 flat angles P-C4'-P energy: -87.367 tors. eta vs tors. theta energy: -132.129 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1851.321245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.321245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.075669 (E_RNA) where: Base-Base interactions energy: -1280.763 where: short stacking energy: -548.487 Base-Backbone interact. energy: -4.013 local terms energy: -571.299335 where: bonds (distance) C4'-P energy: -115.597 bonds (distance) P-C4' energy: -116.345 flat angles C4'-P-C4' energy: -116.233 flat angles P-C4'-P energy: -91.531 tors. eta vs tors. theta energy: -131.593 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: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2890.607710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.607710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.135927 (E_RNA) where: Base-Base interactions energy: -2017.834 where: short stacking energy: -820.778 Base-Backbone interact. energy: -0.902 local terms energy: -873.399390 where: bonds (distance) C4'-P energy: -161.138 bonds (distance) P-C4' energy: -158.466 flat angles C4'-P-C4' energy: -186.672 flat angles P-C4'-P energy: -122.237 tors. eta vs tors. theta energy: -244.886 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2804.303276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.303276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.078069 (E_RNA) where: Base-Base interactions energy: -1983.497 where: short stacking energy: -808.232 Base-Backbone interact. energy: -4.709 local terms energy: -817.872161 where: bonds (distance) C4'-P energy: -141.642 bonds (distance) P-C4' energy: -146.943 flat angles C4'-P-C4' energy: -179.843 flat angles P-C4'-P energy: -112.976 tors. eta vs tors. theta energy: -236.469 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2615.487303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.487303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.129579 (E_RNA) where: Base-Base interactions energy: -1801.623 where: short stacking energy: -759.602 Base-Backbone interact. energy: 5.037 local terms energy: -820.543954 where: bonds (distance) C4'-P energy: -138.350 bonds (distance) P-C4' energy: -163.315 flat angles C4'-P-C4' energy: -173.884 flat angles P-C4'-P energy: -111.014 tors. eta vs tors. theta energy: -233.981 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: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2506.769206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.769206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.939890 (E_RNA) where: Base-Base interactions energy: -1673.771 where: short stacking energy: -733.071 Base-Backbone interact. energy: -0.182 local terms energy: -834.986732 where: bonds (distance) C4'-P energy: -159.105 bonds (distance) P-C4' energy: -164.336 flat angles C4'-P-C4' energy: -174.042 flat angles P-C4'-P energy: -120.265 tors. eta vs tors. theta energy: -217.239 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -2285.697620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.697620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.438518 (E_RNA) where: Base-Base interactions energy: -1534.518 where: short stacking energy: -669.315 Base-Backbone interact. energy: -1.148 local terms energy: -752.772466 where: bonds (distance) C4'-P energy: -141.803 bonds (distance) P-C4' energy: -138.359 flat angles C4'-P-C4' energy: -177.637 flat angles P-C4'-P energy: -103.720 tors. eta vs tors. theta energy: -191.254 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: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -2257.665726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.665726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.356495 (E_RNA) where: Base-Base interactions energy: -1561.614 where: short stacking energy: -637.867 Base-Backbone interact. energy: 3.477 local terms energy: -701.218936 where: bonds (distance) C4'-P energy: -143.122 bonds (distance) P-C4' energy: -143.268 flat angles C4'-P-C4' energy: -140.556 flat angles P-C4'-P energy: -102.713 tors. eta vs tors. theta energy: -171.560 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -2159.358398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.358398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.145186 (E_RNA) where: Base-Base interactions energy: -1452.132 where: short stacking energy: -639.768 Base-Backbone interact. energy: -0.786 local terms energy: -710.227309 where: bonds (distance) C4'-P energy: -144.140 bonds (distance) P-C4' energy: -119.097 flat angles C4'-P-C4' energy: -167.534 flat angles P-C4'-P energy: -97.837 tors. eta vs tors. theta energy: -181.619 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: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -2034.209755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.209755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.115283 (E_RNA) where: Base-Base interactions energy: -1419.909 where: short stacking energy: -584.973 Base-Backbone interact. energy: 6.114 local terms energy: -622.319646 where: bonds (distance) C4'-P energy: -122.885 bonds (distance) P-C4' energy: -137.785 flat angles C4'-P-C4' energy: -129.080 flat angles P-C4'-P energy: -82.547 tors. eta vs tors. theta energy: -150.023 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: 145 Temperature: 1.300000 Total energy: -1947.507259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.507259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.506920 (E_RNA) where: Base-Base interactions energy: -1324.401 where: short stacking energy: -575.539 Base-Backbone interact. energy: 9.340 local terms energy: -637.445726 where: bonds (distance) C4'-P energy: -121.517 bonds (distance) P-C4' energy: -136.177 flat angles C4'-P-C4' energy: -146.155 flat angles P-C4'-P energy: -91.285 tors. eta vs tors. theta energy: -142.311 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1901.460645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.460645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.926657 (E_RNA) where: Base-Base interactions energy: -1319.009 where: short stacking energy: -543.797 Base-Backbone interact. energy: -0.298 local terms energy: -584.619360 where: bonds (distance) C4'-P energy: -118.251 bonds (distance) P-C4' energy: -115.681 flat angles C4'-P-C4' energy: -128.440 flat angles P-C4'-P energy: -96.388 tors. eta vs tors. theta energy: -125.858 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2940.311321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.311321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.554504 (E_RNA) where: Base-Base interactions energy: -2052.274 where: short stacking energy: -862.109 Base-Backbone interact. energy: -1.480 local terms energy: -888.801008 where: bonds (distance) C4'-P energy: -164.342 bonds (distance) P-C4' energy: -158.179 flat angles C4'-P-C4' energy: -177.996 flat angles P-C4'-P energy: -131.357 tors. eta vs tors. theta energy: -256.928 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2794.124343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.124343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.317253 (E_RNA) where: Base-Base interactions energy: -1940.361 where: short stacking energy: -829.475 Base-Backbone interact. energy: -4.920 local terms energy: -851.035837 where: bonds (distance) C4'-P energy: -163.634 bonds (distance) P-C4' energy: -133.305 flat angles C4'-P-C4' energy: -178.465 flat angles P-C4'-P energy: -124.931 tors. eta vs tors. theta energy: -250.701 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2681.677948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.677948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.018627 (E_RNA) where: Base-Base interactions energy: -1843.108 where: short stacking energy: -791.256 Base-Backbone interact. energy: -2.717 local terms energy: -837.193502 where: bonds (distance) C4'-P energy: -149.537 bonds (distance) P-C4' energy: -150.474 flat angles C4'-P-C4' energy: -176.905 flat angles P-C4'-P energy: -121.464 tors. eta vs tors. theta energy: -238.813 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2480.037511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.037511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.882832 (E_RNA) where: Base-Base interactions energy: -1676.418 where: short stacking energy: -713.012 Base-Backbone interact. energy: 0.953 local terms energy: -807.417262 where: bonds (distance) C4'-P energy: -154.974 bonds (distance) P-C4' energy: -151.258 flat angles C4'-P-C4' energy: -177.947 flat angles P-C4'-P energy: -106.055 tors. eta vs tors. theta energy: -217.184 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: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2287.347556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.347556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.597408 (E_RNA) where: Base-Base interactions energy: -1550.610 where: short stacking energy: -690.744 Base-Backbone interact. energy: -2.031 local terms energy: -735.956634 where: bonds (distance) C4'-P energy: -117.314 bonds (distance) P-C4' energy: -159.909 flat angles C4'-P-C4' energy: -163.112 flat angles P-C4'-P energy: -104.485 tors. eta vs tors. theta energy: -191.137 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -2233.774123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.774123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.783284 (E_RNA) where: Base-Base interactions energy: -1531.804 where: short stacking energy: -625.015 Base-Backbone interact. energy: 1.533 local terms energy: -705.512503 where: bonds (distance) C4'-P energy: -120.712 bonds (distance) P-C4' energy: -151.513 flat angles C4'-P-C4' energy: -153.705 flat angles P-C4'-P energy: -103.174 tors. eta vs tors. theta energy: -176.408 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: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -2145.240059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.240059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.500951 (E_RNA) where: Base-Base interactions energy: -1448.078 where: short stacking energy: -622.260 Base-Backbone interact. energy: 2.476 local terms energy: -701.899187 where: bonds (distance) C4'-P energy: -136.131 bonds (distance) P-C4' energy: -140.849 flat angles C4'-P-C4' energy: -159.443 flat angles P-C4'-P energy: -97.100 tors. eta vs tors. theta energy: -168.376 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: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -2061.485650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.485650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.563400 (E_RNA) where: Base-Base interactions energy: -1383.097 where: short stacking energy: -578.210 Base-Backbone interact. energy: 3.441 local terms energy: -683.908237 where: bonds (distance) C4'-P energy: -117.891 bonds (distance) P-C4' energy: -147.330 flat angles C4'-P-C4' energy: -149.132 flat angles P-C4'-P energy: -104.839 tors. eta vs tors. theta energy: -164.716 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1947.797961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.797961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.718087 (E_RNA) where: Base-Base interactions energy: -1313.647 where: short stacking energy: -550.953 Base-Backbone interact. energy: 2.300 local terms energy: -639.371239 where: bonds (distance) C4'-P energy: -131.874 bonds (distance) P-C4' energy: -123.336 flat angles C4'-P-C4' energy: -148.202 flat angles P-C4'-P energy: -95.362 tors. eta vs tors. theta energy: -140.597 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: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1852.643018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.643018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.897122 (E_RNA) where: Base-Base interactions energy: -1276.820 where: short stacking energy: -538.457 Base-Backbone interact. energy: -0.129 local terms energy: -577.948911 where: bonds (distance) C4'-P energy: -121.144 bonds (distance) P-C4' energy: -132.555 flat angles C4'-P-C4' energy: -103.572 flat angles P-C4'-P energy: -88.786 tors. eta vs tors. theta energy: -131.892 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: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2919.354954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.354954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.861496 (E_RNA) where: Base-Base interactions energy: -2019.092 where: short stacking energy: -834.945 Base-Backbone interact. energy: -3.539 local terms energy: -898.230395 where: bonds (distance) C4'-P energy: -169.093 bonds (distance) P-C4' energy: -158.479 flat angles C4'-P-C4' energy: -194.683 flat angles P-C4'-P energy: -131.671 tors. eta vs tors. theta energy: -244.303 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2813.988812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.988812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.702166 (E_RNA) where: Base-Base interactions energy: -1947.205 where: short stacking energy: -796.492 Base-Backbone interact. energy: -0.353 local terms energy: -868.144551 where: bonds (distance) C4'-P energy: -153.668 bonds (distance) P-C4' energy: -155.777 flat angles C4'-P-C4' energy: -179.245 flat angles P-C4'-P energy: -143.169 tors. eta vs tors. theta energy: -236.285 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: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2700.775930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.775930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.007411 (E_RNA) where: Base-Base interactions energy: -1855.392 where: short stacking energy: -820.676 Base-Backbone interact. energy: -4.160 local terms energy: -842.455935 where: bonds (distance) C4'-P energy: -131.962 bonds (distance) P-C4' energy: -162.560 flat angles C4'-P-C4' energy: -191.068 flat angles P-C4'-P energy: -113.566 tors. eta vs tors. theta energy: -243.300 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2494.283542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.283542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.378302 (E_RNA) where: Base-Base interactions energy: -1713.261 where: short stacking energy: -730.155 Base-Backbone interact. energy: -3.552 local terms energy: -779.565682 where: bonds (distance) C4'-P energy: -132.914 bonds (distance) P-C4' energy: -137.721 flat angles C4'-P-C4' energy: -179.338 flat angles P-C4'-P energy: -109.434 tors. eta vs tors. theta energy: -220.158 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2288.940574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.940574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.929069 (E_RNA) where: Base-Base interactions energy: -1569.583 where: short stacking energy: -656.184 Base-Backbone interact. energy: -2.360 local terms energy: -718.986336 where: bonds (distance) C4'-P energy: -127.526 bonds (distance) P-C4' energy: -148.606 flat angles C4'-P-C4' energy: -159.806 flat angles P-C4'-P energy: -102.697 tors. eta vs tors. theta energy: -180.352 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: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -2210.815708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.815708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.688390 (E_RNA) where: Base-Base interactions energy: -1481.977 where: short stacking energy: -631.708 Base-Backbone interact. energy: -2.362 local terms energy: -728.349904 where: bonds (distance) C4'-P energy: -145.790 bonds (distance) P-C4' energy: -144.334 flat angles C4'-P-C4' energy: -162.009 flat angles P-C4'-P energy: -116.098 tors. eta vs tors. theta energy: -160.120 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: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -2094.852729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.852729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.394033 (E_RNA) where: Base-Base interactions energy: -1417.732 where: short stacking energy: -603.182 Base-Backbone interact. energy: -1.142 local terms energy: -678.520116 where: bonds (distance) C4'-P energy: -150.370 bonds (distance) P-C4' energy: -127.826 flat angles C4'-P-C4' energy: -139.684 flat angles P-C4'-P energy: -101.924 tors. eta vs tors. theta energy: -158.716 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -2051.859061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.859061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.161367 (E_RNA) where: Base-Base interactions energy: -1407.109 where: short stacking energy: -606.114 Base-Backbone interact. energy: 5.882 local terms energy: -652.933864 where: bonds (distance) C4'-P energy: -128.956 bonds (distance) P-C4' energy: -140.793 flat angles C4'-P-C4' energy: -152.660 flat angles P-C4'-P energy: -91.140 tors. eta vs tors. theta energy: -139.385 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1951.465811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.465811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.709437 (E_RNA) where: Base-Base interactions energy: -1341.697 where: short stacking energy: -597.465 Base-Backbone interact. energy: -2.994 local terms energy: -610.018032 where: bonds (distance) C4'-P energy: -101.548 bonds (distance) P-C4' energy: -131.671 flat angles C4'-P-C4' energy: -154.346 flat angles P-C4'-P energy: -69.281 tors. eta vs tors. theta energy: -153.173 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: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1827.407635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.407635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.967773 (E_RNA) where: Base-Base interactions energy: -1273.533 where: short stacking energy: -513.790 Base-Backbone interact. energy: 5.489 local terms energy: -560.923994 where: bonds (distance) C4'-P energy: -123.189 bonds (distance) P-C4' energy: -128.872 flat angles C4'-P-C4' energy: -126.153 flat angles P-C4'-P energy: -63.331 tors. eta vs tors. theta energy: -119.379 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2897.447889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.447889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.695394 (E_RNA) where: Base-Base interactions energy: -2026.225 where: short stacking energy: -822.945 Base-Backbone interact. energy: -4.608 local terms energy: -867.863133 where: bonds (distance) C4'-P energy: -157.223 bonds (distance) P-C4' energy: -156.646 flat angles C4'-P-C4' energy: -177.157 flat angles P-C4'-P energy: -130.542 tors. eta vs tors. theta energy: -246.296 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2822.874604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.874604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.286745 (E_RNA) where: Base-Base interactions energy: -1963.920 where: short stacking energy: -845.066 Base-Backbone interact. energy: -4.064 local terms energy: -857.302416 where: bonds (distance) C4'-P energy: -151.184 bonds (distance) P-C4' energy: -150.400 flat angles C4'-P-C4' energy: -177.564 flat angles P-C4'-P energy: -134.823 tors. eta vs tors. theta energy: -243.332 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2714.594194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.594194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.532550 (E_RNA) where: Base-Base interactions energy: -1873.307 where: short stacking energy: -775.642 Base-Backbone interact. energy: -3.271 local terms energy: -839.954230 where: bonds (distance) C4'-P energy: -151.526 bonds (distance) P-C4' energy: -168.712 flat angles C4'-P-C4' energy: -181.427 flat angles P-C4'-P energy: -113.535 tors. eta vs tors. theta energy: -224.754 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: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2511.684470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.684470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.857716 (E_RNA) where: Base-Base interactions energy: -1709.388 where: short stacking energy: -739.102 Base-Backbone interact. energy: 0.909 local terms energy: -804.378077 where: bonds (distance) C4'-P energy: -154.765 bonds (distance) P-C4' energy: -149.934 flat angles C4'-P-C4' energy: -174.755 flat angles P-C4'-P energy: -114.450 tors. eta vs tors. theta energy: -210.474 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2305.750951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.750951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.409315 (E_RNA) where: Base-Base interactions energy: -1551.797 where: short stacking energy: -667.550 Base-Backbone interact. energy: -1.615 local terms energy: -753.997739 where: bonds (distance) C4'-P energy: -126.999 bonds (distance) P-C4' energy: -157.021 flat angles C4'-P-C4' energy: -172.349 flat angles P-C4'-P energy: -107.879 tors. eta vs tors. theta energy: -189.751 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -2261.917036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.917036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.381122 (E_RNA) where: Base-Base interactions energy: -1558.090 where: short stacking energy: -656.231 Base-Backbone interact. energy: 3.444 local terms energy: -709.735187 where: bonds (distance) C4'-P energy: -125.442 bonds (distance) P-C4' energy: -149.191 flat angles C4'-P-C4' energy: -161.843 flat angles P-C4'-P energy: -106.560 tors. eta vs tors. theta energy: -166.699 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -2141.003995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.003995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.996644 (E_RNA) where: Base-Base interactions energy: -1442.300 where: short stacking energy: -617.879 Base-Backbone interact. energy: 5.484 local terms energy: -706.180146 where: bonds (distance) C4'-P energy: -136.173 bonds (distance) P-C4' energy: -129.639 flat angles C4'-P-C4' energy: -148.025 flat angles P-C4'-P energy: -109.882 tors. eta vs tors. theta energy: -182.460 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -2054.205798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.205798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.411352 (E_RNA) where: Base-Base interactions energy: -1399.660 where: short stacking energy: -588.903 Base-Backbone interact. energy: 1.069 local terms energy: -658.820027 where: bonds (distance) C4'-P energy: -121.963 bonds (distance) P-C4' energy: -146.996 flat angles C4'-P-C4' energy: -143.318 flat angles P-C4'-P energy: -100.408 tors. eta vs tors. theta energy: -146.135 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: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1919.159841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.159841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.818863 (E_RNA) where: Base-Base interactions energy: -1320.564 where: short stacking energy: -565.907 Base-Backbone interact. energy: 1.665 local terms energy: -601.919816 where: bonds (distance) C4'-P energy: -119.919 bonds (distance) P-C4' energy: -108.958 flat angles C4'-P-C4' energy: -131.071 flat angles P-C4'-P energy: -93.036 tors. eta vs tors. theta energy: -148.936 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1870.971715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.971715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.026522 (E_RNA) where: Base-Base interactions energy: -1255.624 where: short stacking energy: -531.471 Base-Backbone interact. energy: 3.198 local terms energy: -620.600452 where: bonds (distance) C4'-P energy: -119.981 bonds (distance) P-C4' energy: -141.415 flat angles C4'-P-C4' energy: -151.551 flat angles P-C4'-P energy: -62.427 tors. eta vs tors. theta energy: -145.227 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: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2896.229564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.229564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.888443 (E_RNA) where: Base-Base interactions energy: -2013.516 where: short stacking energy: -841.067 Base-Backbone interact. energy: -0.858 local terms energy: -883.514661 where: bonds (distance) C4'-P energy: -164.889 bonds (distance) P-C4' energy: -166.321 flat angles C4'-P-C4' energy: -191.529 flat angles P-C4'-P energy: -115.042 tors. eta vs tors. theta energy: -245.734 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2765.287842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.287842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.006871 (E_RNA) where: Base-Base interactions energy: -1922.281 where: short stacking energy: -794.648 Base-Backbone interact. energy: -2.751 local terms energy: -841.974718 where: bonds (distance) C4'-P energy: -154.099 bonds (distance) P-C4' energy: -162.071 flat angles C4'-P-C4' energy: -181.957 flat angles P-C4'-P energy: -120.018 tors. eta vs tors. theta energy: -223.829 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2706.859774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.859774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.441410 (E_RNA) where: Base-Base interactions energy: -1878.219 where: short stacking energy: -794.391 Base-Backbone interact. energy: 1.543 local terms energy: -832.766030 where: bonds (distance) C4'-P energy: -141.362 bonds (distance) P-C4' energy: -162.243 flat angles C4'-P-C4' energy: -174.625 flat angles P-C4'-P energy: -129.203 tors. eta vs tors. theta energy: -225.334 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: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2499.619447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.619447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.998273 (E_RNA) where: Base-Base interactions energy: -1667.096 where: short stacking energy: -738.906 Base-Backbone interact. energy: -1.476 local terms energy: -832.426400 where: bonds (distance) C4'-P energy: -176.887 bonds (distance) P-C4' energy: -144.370 flat angles C4'-P-C4' energy: -178.162 flat angles P-C4'-P energy: -115.568 tors. eta vs tors. theta energy: -217.439 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2297.097635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.097635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.133237 (E_RNA) where: Base-Base interactions energy: -1540.415 where: short stacking energy: -652.177 Base-Backbone interact. energy: -2.323 local terms energy: -756.395221 where: bonds (distance) C4'-P energy: -136.553 bonds (distance) P-C4' energy: -149.746 flat angles C4'-P-C4' energy: -171.147 flat angles P-C4'-P energy: -108.500 tors. eta vs tors. theta energy: -190.450 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -2273.316467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.316467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.283415 (E_RNA) where: Base-Base interactions energy: -1541.783 where: short stacking energy: -656.914 Base-Backbone interact. energy: -3.831 local terms energy: -729.669874 where: bonds (distance) C4'-P energy: -144.291 bonds (distance) P-C4' energy: -142.631 flat angles C4'-P-C4' energy: -159.559 flat angles P-C4'-P energy: -104.682 tors. eta vs tors. theta energy: -178.506 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -2183.769482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.769482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.132656 (E_RNA) where: Base-Base interactions energy: -1513.636 where: short stacking energy: -621.743 Base-Backbone interact. energy: 0.562 local terms energy: -673.058154 where: bonds (distance) C4'-P energy: -125.142 bonds (distance) P-C4' energy: -159.788 flat angles C4'-P-C4' energy: -144.997 flat angles P-C4'-P energy: -78.792 tors. eta vs tors. theta energy: -164.339 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -2079.076503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.076503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.683941 (E_RNA) where: Base-Base interactions energy: -1422.009 where: short stacking energy: -597.129 Base-Backbone interact. energy: 3.676 local terms energy: -662.350229 where: bonds (distance) C4'-P energy: -122.179 bonds (distance) P-C4' energy: -149.033 flat angles C4'-P-C4' energy: -145.497 flat angles P-C4'-P energy: -98.877 tors. eta vs tors. theta energy: -146.764 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1914.392258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.392258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.831564 (E_RNA) where: Base-Base interactions energy: -1291.439 where: short stacking energy: -524.292 Base-Backbone interact. energy: 0.015 local terms energy: -627.406988 where: bonds (distance) C4'-P energy: -130.209 bonds (distance) P-C4' energy: -128.976 flat angles C4'-P-C4' energy: -143.432 flat angles P-C4'-P energy: -79.145 tors. eta vs tors. theta energy: -145.647 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1832.428729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.428729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.028917 (E_RNA) where: Base-Base interactions energy: -1272.558 where: short stacking energy: -531.614 Base-Backbone interact. energy: -3.655 local terms energy: -559.815912 where: bonds (distance) C4'-P energy: -118.270 bonds (distance) P-C4' energy: -118.983 flat angles C4'-P-C4' energy: -133.329 flat angles P-C4'-P energy: -65.748 tors. eta vs tors. theta energy: -123.485 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2895.903714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.903714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.446619 (E_RNA) where: Base-Base interactions energy: -2023.446 where: short stacking energy: -851.452 Base-Backbone interact. energy: -1.401 local terms energy: -873.599762 where: bonds (distance) C4'-P energy: -159.059 bonds (distance) P-C4' energy: -170.359 flat angles C4'-P-C4' energy: -176.803 flat angles P-C4'-P energy: -122.603 tors. eta vs tors. theta energy: -244.777 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2737.314486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.314486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.866788 (E_RNA) where: Base-Base interactions energy: -1894.963 where: short stacking energy: -800.236 Base-Backbone interact. energy: -2.838 local terms energy: -841.065098 where: bonds (distance) C4'-P energy: -162.126 bonds (distance) P-C4' energy: -151.157 flat angles C4'-P-C4' energy: -184.496 flat angles P-C4'-P energy: -114.658 tors. eta vs tors. theta energy: -228.629 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2688.853348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.853348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.063733 (E_RNA) where: Base-Base interactions energy: -1854.442 where: short stacking energy: -804.931 Base-Backbone interact. energy: 0.401 local terms energy: -836.022936 where: bonds (distance) C4'-P energy: -125.584 bonds (distance) P-C4' energy: -160.157 flat angles C4'-P-C4' energy: -191.362 flat angles P-C4'-P energy: -122.355 tors. eta vs tors. theta energy: -236.565 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2492.361846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.361846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.473655 (E_RNA) where: Base-Base interactions energy: -1690.963 where: short stacking energy: -737.632 Base-Backbone interact. energy: 5.682 local terms energy: -808.192515 where: bonds (distance) C4'-P energy: -160.349 bonds (distance) P-C4' energy: -151.906 flat angles C4'-P-C4' energy: -168.380 flat angles P-C4'-P energy: -116.295 tors. eta vs tors. theta energy: -211.261 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2312.470353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.470353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.066219 (E_RNA) where: Base-Base interactions energy: -1576.289 where: short stacking energy: -676.261 Base-Backbone interact. energy: -1.921 local terms energy: -737.855615 where: bonds (distance) C4'-P energy: -136.392 bonds (distance) P-C4' energy: -152.795 flat angles C4'-P-C4' energy: -171.637 flat angles P-C4'-P energy: -105.990 tors. eta vs tors. theta energy: -171.041 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -2190.299237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.299237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.136106 (E_RNA) where: Base-Base interactions energy: -1471.713 where: short stacking energy: -637.956 Base-Backbone interact. energy: -4.319 local terms energy: -717.104628 where: bonds (distance) C4'-P energy: -118.739 bonds (distance) P-C4' energy: -149.559 flat angles C4'-P-C4' energy: -166.398 flat angles P-C4'-P energy: -107.558 tors. eta vs tors. theta energy: -174.851 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -2125.203610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.203610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.323971 (E_RNA) where: Base-Base interactions energy: -1448.661 where: short stacking energy: -613.588 Base-Backbone interact. energy: 7.519 local terms energy: -687.181403 where: bonds (distance) C4'-P energy: -141.030 bonds (distance) P-C4' energy: -124.071 flat angles C4'-P-C4' energy: -148.097 flat angles P-C4'-P energy: -114.102 tors. eta vs tors. theta energy: -159.881 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -2065.176872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.176872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.758436 (E_RNA) where: Base-Base interactions energy: -1423.254 where: short stacking energy: -616.336 Base-Backbone interact. energy: -0.412 local terms energy: -644.092704 where: bonds (distance) C4'-P energy: -117.039 bonds (distance) P-C4' energy: -118.232 flat angles C4'-P-C4' energy: -156.946 flat angles P-C4'-P energy: -92.236 tors. eta vs tors. theta energy: -159.639 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: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1899.998824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.998824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.449561 (E_RNA) where: Base-Base interactions energy: -1297.378 where: short stacking energy: -537.837 Base-Backbone interact. energy: -2.470 local terms energy: -602.601131 where: bonds (distance) C4'-P energy: -126.583 bonds (distance) P-C4' energy: -135.222 flat angles C4'-P-C4' energy: -143.086 flat angles P-C4'-P energy: -69.079 tors. eta vs tors. theta energy: -128.631 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1827.547473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.547473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.011536 (E_RNA) where: Base-Base interactions energy: -1240.930 where: short stacking energy: -505.070 Base-Backbone interact. energy: -0.983 local terms energy: -589.098665 where: bonds (distance) C4'-P energy: -119.279 bonds (distance) P-C4' energy: -138.722 flat angles C4'-P-C4' energy: -133.724 flat angles P-C4'-P energy: -75.288 tors. eta vs tors. theta energy: -122.086 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: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2889.537863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.537863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.614733 (E_RNA) where: Base-Base interactions energy: -2015.913 where: short stacking energy: -837.973 Base-Backbone interact. energy: -5.037 local terms energy: -870.664940 where: bonds (distance) C4'-P energy: -169.994 bonds (distance) P-C4' energy: -158.232 flat angles C4'-P-C4' energy: -171.684 flat angles P-C4'-P energy: -121.623 tors. eta vs tors. theta energy: -249.132 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: 151 Temperature: 0.950000 Total energy: -2760.391638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.391638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.560424 (E_RNA) where: Base-Base interactions energy: -1901.377 where: short stacking energy: -804.837 Base-Backbone interact. energy: -5.434 local terms energy: -855.748896 where: bonds (distance) C4'-P energy: -146.535 bonds (distance) P-C4' energy: -157.265 flat angles C4'-P-C4' energy: -183.895 flat angles P-C4'-P energy: -135.517 tors. eta vs tors. theta energy: -232.537 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2664.812823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.812823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.027178 (E_RNA) where: Base-Base interactions energy: -1832.272 where: short stacking energy: -764.760 Base-Backbone interact. energy: 2.043 local terms energy: -836.797680 where: bonds (distance) C4'-P energy: -151.321 bonds (distance) P-C4' energy: -147.631 flat angles C4'-P-C4' energy: -183.920 flat angles P-C4'-P energy: -128.596 tors. eta vs tors. theta energy: -225.329 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2473.624982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.624982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.801304 (E_RNA) where: Base-Base interactions energy: -1686.908 where: short stacking energy: -750.957 Base-Backbone interact. energy: 0.640 local terms energy: -789.533339 where: bonds (distance) C4'-P energy: -148.596 bonds (distance) P-C4' energy: -157.721 flat angles C4'-P-C4' energy: -156.601 flat angles P-C4'-P energy: -113.458 tors. eta vs tors. theta energy: -213.158 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2295.223880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.223880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.205430 (E_RNA) where: Base-Base interactions energy: -1572.842 where: short stacking energy: -651.011 Base-Backbone interact. energy: -1.727 local terms energy: -722.636743 where: bonds (distance) C4'-P energy: -138.652 bonds (distance) P-C4' energy: -140.761 flat angles C4'-P-C4' energy: -156.207 flat angles P-C4'-P energy: -109.218 tors. eta vs tors. theta energy: -177.799 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: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -2212.840550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.840550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.436643 (E_RNA) where: Base-Base interactions energy: -1486.887 where: short stacking energy: -649.996 Base-Backbone interact. energy: -1.324 local terms energy: -726.226190 where: bonds (distance) C4'-P energy: -132.451 bonds (distance) P-C4' energy: -153.932 flat angles C4'-P-C4' energy: -155.933 flat angles P-C4'-P energy: -108.414 tors. eta vs tors. theta energy: -175.497 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -2174.459276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.459276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.663783 (E_RNA) where: Base-Base interactions energy: -1471.975 where: short stacking energy: -636.895 Base-Backbone interact. energy: 4.087 local terms energy: -708.775074 where: bonds (distance) C4'-P energy: -125.767 bonds (distance) P-C4' energy: -143.321 flat angles C4'-P-C4' energy: -153.053 flat angles P-C4'-P energy: -115.861 tors. eta vs tors. theta energy: -170.773 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -2090.857851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.857851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.030021 (E_RNA) where: Base-Base interactions energy: -1405.997 where: short stacking energy: -621.458 Base-Backbone interact. energy: -0.984 local terms energy: -687.048690 where: bonds (distance) C4'-P energy: -141.351 bonds (distance) P-C4' energy: -127.586 flat angles C4'-P-C4' energy: -155.788 flat angles P-C4'-P energy: -99.586 tors. eta vs tors. theta energy: -162.737 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1919.145521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.145521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.367640 (E_RNA) where: Base-Base interactions energy: -1317.441 where: short stacking energy: -565.919 Base-Backbone interact. energy: -1.354 local terms energy: -606.572602 where: bonds (distance) C4'-P energy: -121.588 bonds (distance) P-C4' energy: -118.196 flat angles C4'-P-C4' energy: -139.202 flat angles P-C4'-P energy: -81.454 tors. eta vs tors. theta energy: -146.132 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1831.702199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.702199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.661412 (E_RNA) where: Base-Base interactions energy: -1219.070 where: short stacking energy: -500.580 Base-Backbone interact. energy: 1.239 local terms energy: -616.830934 where: bonds (distance) C4'-P energy: -134.885 bonds (distance) P-C4' energy: -134.505 flat angles C4'-P-C4' energy: -144.373 flat angles P-C4'-P energy: -85.592 tors. eta vs tors. theta energy: -117.477 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2925.293027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.293027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.545373 (E_RNA) where: Base-Base interactions energy: -2026.942 where: short stacking energy: -849.106 Base-Backbone interact. energy: -2.264 local terms energy: -897.339395 where: bonds (distance) C4'-P energy: -166.240 bonds (distance) P-C4' energy: -156.408 flat angles C4'-P-C4' energy: -190.250 flat angles P-C4'-P energy: -130.076 tors. eta vs tors. theta energy: -254.366 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2774.920439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.920439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.089088 (E_RNA) where: Base-Base interactions energy: -1930.060 where: short stacking energy: -822.424 Base-Backbone interact. energy: 2.354 local terms energy: -848.383398 where: bonds (distance) C4'-P energy: -143.474 bonds (distance) P-C4' energy: -156.300 flat angles C4'-P-C4' energy: -184.241 flat angles P-C4'-P energy: -127.528 tors. eta vs tors. theta energy: -236.841 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2709.149487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.149487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.351659 (E_RNA) where: Base-Base interactions energy: -1878.257 where: short stacking energy: -799.896 Base-Backbone interact. energy: 2.651 local terms energy: -834.745765 where: bonds (distance) C4'-P energy: -161.057 bonds (distance) P-C4' energy: -147.266 flat angles C4'-P-C4' energy: -168.605 flat angles P-C4'-P energy: -121.234 tors. eta vs tors. theta energy: -236.584 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2441.740956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.740956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.962794 (E_RNA) where: Base-Base interactions energy: -1628.087 where: short stacking energy: -693.760 Base-Backbone interact. energy: -4.015 local terms energy: -810.861071 where: bonds (distance) C4'-P energy: -164.071 bonds (distance) P-C4' energy: -144.870 flat angles C4'-P-C4' energy: -186.202 flat angles P-C4'-P energy: -114.637 tors. eta vs tors. theta energy: -201.081 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2351.325367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.325367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.879817 (E_RNA) where: Base-Base interactions energy: -1603.020 where: short stacking energy: -663.343 Base-Backbone interact. energy: -3.257 local terms energy: -748.603214 where: bonds (distance) C4'-P energy: -137.962 bonds (distance) P-C4' energy: -140.991 flat angles C4'-P-C4' energy: -169.368 flat angles P-C4'-P energy: -102.487 tors. eta vs tors. theta energy: -197.795 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -2211.015559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.015559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.823401 (E_RNA) where: Base-Base interactions energy: -1483.879 where: short stacking energy: -651.720 Base-Backbone interact. energy: -4.721 local terms energy: -724.223767 where: bonds (distance) C4'-P energy: -136.330 bonds (distance) P-C4' energy: -140.448 flat angles C4'-P-C4' energy: -140.508 flat angles P-C4'-P energy: -114.893 tors. eta vs tors. theta energy: -192.044 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -2166.638206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.638206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.194512 (E_RNA) where: Base-Base interactions energy: -1476.585 where: short stacking energy: -637.124 Base-Backbone interact. energy: 0.446 local terms energy: -693.056249 where: bonds (distance) C4'-P energy: -124.166 bonds (distance) P-C4' energy: -121.019 flat angles C4'-P-C4' energy: -167.676 flat angles P-C4'-P energy: -104.805 tors. eta vs tors. theta energy: -175.390 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -2106.096981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.096981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.070663 (E_RNA) where: Base-Base interactions energy: -1445.707 where: short stacking energy: -600.698 Base-Backbone interact. energy: -2.108 local terms energy: -660.255264 where: bonds (distance) C4'-P energy: -114.543 bonds (distance) P-C4' energy: -139.285 flat angles C4'-P-C4' energy: -156.351 flat angles P-C4'-P energy: -78.947 tors. eta vs tors. theta energy: -171.129 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: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1918.872432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.872432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.438580 (E_RNA) where: Base-Base interactions energy: -1286.671 where: short stacking energy: -540.742 Base-Backbone interact. energy: 1.038 local terms energy: -636.805650 where: bonds (distance) C4'-P energy: -148.235 bonds (distance) P-C4' energy: -121.303 flat angles C4'-P-C4' energy: -142.038 flat angles P-C4'-P energy: -91.459 tors. eta vs tors. theta energy: -133.770 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: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1885.790984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.790984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.480815 (E_RNA) where: Base-Base interactions energy: -1278.279 where: short stacking energy: -550.378 Base-Backbone interact. energy: -0.553 local terms energy: -610.648937 where: bonds (distance) C4'-P energy: -117.439 bonds (distance) P-C4' energy: -129.402 flat angles C4'-P-C4' energy: -136.008 flat angles P-C4'-P energy: -94.220 tors. eta vs tors. theta energy: -133.579 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2928.715321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.715321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.309820 (E_RNA) where: Base-Base interactions energy: -2042.498 where: short stacking energy: -856.436 Base-Backbone interact. energy: -5.668 local terms energy: -883.143336 where: bonds (distance) C4'-P energy: -159.504 bonds (distance) P-C4' energy: -158.601 flat angles C4'-P-C4' energy: -195.531 flat angles P-C4'-P energy: -118.913 tors. eta vs tors. theta energy: -250.594 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2782.693088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.693088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.730419 (E_RNA) where: Base-Base interactions energy: -1918.664 where: short stacking energy: -813.257 Base-Backbone interact. energy: -5.938 local terms energy: -859.127935 where: bonds (distance) C4'-P energy: -156.737 bonds (distance) P-C4' energy: -147.061 flat angles C4'-P-C4' energy: -179.987 flat angles P-C4'-P energy: -115.310 tors. eta vs tors. theta energy: -260.033 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2694.130230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.130230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.241574 (E_RNA) where: Base-Base interactions energy: -1863.694 where: short stacking energy: -777.131 Base-Backbone interact. energy: 0.219 local terms energy: -833.766199 where: bonds (distance) C4'-P energy: -156.803 bonds (distance) P-C4' energy: -162.807 flat angles C4'-P-C4' energy: -163.915 flat angles P-C4'-P energy: -124.139 tors. eta vs tors. theta energy: -226.103 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2494.176756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.176756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.211216 (E_RNA) where: Base-Base interactions energy: -1684.300 where: short stacking energy: -735.806 Base-Backbone interact. energy: -1.213 local terms energy: -810.698528 where: bonds (distance) C4'-P energy: -147.640 bonds (distance) P-C4' energy: -166.793 flat angles C4'-P-C4' energy: -162.366 flat angles P-C4'-P energy: -124.800 tors. eta vs tors. theta energy: -209.099 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2348.441936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.441936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.879462 (E_RNA) where: Base-Base interactions energy: -1634.743 where: short stacking energy: -674.073 Base-Backbone interact. energy: -0.095 local terms energy: -716.041530 where: bonds (distance) C4'-P energy: -117.983 bonds (distance) P-C4' energy: -136.693 flat angles C4'-P-C4' energy: -158.343 flat angles P-C4'-P energy: -110.228 tors. eta vs tors. theta energy: -192.795 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2283.497812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.497812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.860946 (E_RNA) where: Base-Base interactions energy: -1572.733 where: short stacking energy: -665.238 Base-Backbone interact. energy: -1.869 local terms energy: -710.259513 where: bonds (distance) C4'-P energy: -116.916 bonds (distance) P-C4' energy: -160.426 flat angles C4'-P-C4' energy: -160.853 flat angles P-C4'-P energy: -100.887 tors. eta vs tors. theta energy: -171.177 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -2161.656936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.656936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.377968 (E_RNA) where: Base-Base interactions energy: -1434.197 where: short stacking energy: -617.438 Base-Backbone interact. energy: -0.799 local terms energy: -729.381456 where: bonds (distance) C4'-P energy: -145.358 bonds (distance) P-C4' energy: -147.203 flat angles C4'-P-C4' energy: -166.682 flat angles P-C4'-P energy: -101.734 tors. eta vs tors. theta energy: -168.405 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: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -2011.023447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.023447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.179745 (E_RNA) where: Base-Base interactions energy: -1406.412 where: short stacking energy: -610.565 Base-Backbone interact. energy: 1.254 local terms energy: -608.021751 where: bonds (distance) C4'-P energy: -98.291 bonds (distance) P-C4' energy: -125.836 flat angles C4'-P-C4' energy: -133.727 flat angles P-C4'-P energy: -98.304 tors. eta vs tors. theta energy: -151.864 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1915.144214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.144214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.384205 (E_RNA) where: Base-Base interactions energy: -1308.167 where: short stacking energy: -568.481 Base-Backbone interact. energy: -1.905 local terms energy: -607.312714 where: bonds (distance) C4'-P energy: -119.966 bonds (distance) P-C4' energy: -124.219 flat angles C4'-P-C4' energy: -139.873 flat angles P-C4'-P energy: -86.119 tors. eta vs tors. theta energy: -137.137 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1884.450704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.450704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.071144 (E_RNA) where: Base-Base interactions energy: -1278.535 where: short stacking energy: -552.516 Base-Backbone interact. energy: 1.632 local terms energy: -613.168096 where: bonds (distance) C4'-P energy: -121.465 bonds (distance) P-C4' energy: -113.541 flat angles C4'-P-C4' energy: -146.672 flat angles P-C4'-P energy: -74.502 tors. eta vs tors. theta energy: -156.988 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2890.517292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.517292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.902474 (E_RNA) where: Base-Base interactions energy: -2001.079 where: short stacking energy: -818.127 Base-Backbone interact. energy: -3.720 local terms energy: -887.103242 where: bonds (distance) C4'-P energy: -162.321 bonds (distance) P-C4' energy: -171.630 flat angles C4'-P-C4' energy: -190.443 flat angles P-C4'-P energy: -118.981 tors. eta vs tors. theta energy: -243.728 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2796.309186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.309186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.086994 (E_RNA) where: Base-Base interactions energy: -1919.382 where: short stacking energy: -820.230 Base-Backbone interact. energy: -3.610 local terms energy: -874.094427 where: bonds (distance) C4'-P energy: -150.491 bonds (distance) P-C4' energy: -163.588 flat angles C4'-P-C4' energy: -182.009 flat angles P-C4'-P energy: -124.563 tors. eta vs tors. theta energy: -253.444 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2701.042068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.042068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.503012 (E_RNA) where: Base-Base interactions energy: -1905.260 where: short stacking energy: -788.267 Base-Backbone interact. energy: 1.314 local terms energy: -798.556624 where: bonds (distance) C4'-P energy: -137.229 bonds (distance) P-C4' energy: -143.520 flat angles C4'-P-C4' energy: -174.082 flat angles P-C4'-P energy: -116.144 tors. eta vs tors. theta energy: -227.582 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2468.525119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.525119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.753136 (E_RNA) where: Base-Base interactions energy: -1679.450 where: short stacking energy: -725.789 Base-Backbone interact. energy: -1.046 local terms energy: -790.257603 where: bonds (distance) C4'-P energy: -142.533 bonds (distance) P-C4' energy: -155.175 flat angles C4'-P-C4' energy: -178.057 flat angles P-C4'-P energy: -105.038 tors. eta vs tors. theta energy: -209.454 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2322.199792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.199792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.078048 (E_RNA) where: Base-Base interactions energy: -1601.459 where: short stacking energy: -669.530 Base-Backbone interact. energy: 2.800 local terms energy: -725.418843 where: bonds (distance) C4'-P energy: -143.696 bonds (distance) P-C4' energy: -149.900 flat angles C4'-P-C4' energy: -156.623 flat angles P-C4'-P energy: -91.256 tors. eta vs tors. theta energy: -183.944 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -2255.074114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.074114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.842218 (E_RNA) where: Base-Base interactions energy: -1521.219 where: short stacking energy: -676.269 Base-Backbone interact. energy: 0.557 local terms energy: -737.179870 where: bonds (distance) C4'-P energy: -145.812 bonds (distance) P-C4' energy: -145.839 flat angles C4'-P-C4' energy: -167.824 flat angles P-C4'-P energy: -84.587 tors. eta vs tors. theta energy: -193.118 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -2099.030107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.030107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.462305 (E_RNA) where: Base-Base interactions energy: -1436.752 where: short stacking energy: -615.623 Base-Backbone interact. energy: 0.731 local terms energy: -664.440726 where: bonds (distance) C4'-P energy: -120.224 bonds (distance) P-C4' energy: -143.267 flat angles C4'-P-C4' energy: -142.466 flat angles P-C4'-P energy: -90.541 tors. eta vs tors. theta energy: -167.944 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: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1973.547877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.547877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.744928 (E_RNA) where: Base-Base interactions energy: -1330.950 where: short stacking energy: -554.959 Base-Backbone interact. energy: 1.460 local terms energy: -647.255738 where: bonds (distance) C4'-P energy: -145.949 bonds (distance) P-C4' energy: -122.382 flat angles C4'-P-C4' energy: -143.476 flat angles P-C4'-P energy: -89.080 tors. eta vs tors. theta energy: -146.368 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1936.217716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.217716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.408299 (E_RNA) where: Base-Base interactions energy: -1335.541 where: short stacking energy: -567.907 Base-Backbone interact. energy: 4.206 local terms energy: -609.073601 where: bonds (distance) C4'-P energy: -123.932 bonds (distance) P-C4' energy: -122.808 flat angles C4'-P-C4' energy: -140.206 flat angles P-C4'-P energy: -77.255 tors. eta vs tors. theta energy: -144.873 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1884.719746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.719746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.227473 (E_RNA) where: Base-Base interactions energy: -1283.062 where: short stacking energy: -525.704 Base-Backbone interact. energy: -1.660 local terms energy: -604.505050 where: bonds (distance) C4'-P energy: -117.563 bonds (distance) P-C4' energy: -126.983 flat angles C4'-P-C4' energy: -146.092 flat angles P-C4'-P energy: -69.856 tors. eta vs tors. theta energy: -144.011 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2901.050388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.050388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.265744 (E_RNA) where: Base-Base interactions energy: -2036.185 where: short stacking energy: -812.353 Base-Backbone interact. energy: -2.741 local terms energy: -864.339863 where: bonds (distance) C4'-P energy: -156.431 bonds (distance) P-C4' energy: -160.798 flat angles C4'-P-C4' energy: -188.011 flat angles P-C4'-P energy: -123.984 tors. eta vs tors. theta energy: -235.117 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2780.017651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.017651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.650495 (E_RNA) where: Base-Base interactions energy: -1908.325 where: short stacking energy: -811.723 Base-Backbone interact. energy: -5.347 local terms energy: -866.979177 where: bonds (distance) C4'-P energy: -149.390 bonds (distance) P-C4' energy: -171.258 flat angles C4'-P-C4' energy: -203.153 flat angles P-C4'-P energy: -101.069 tors. eta vs tors. theta energy: -242.109 Dist. restrs. and SS energy: 0.633 (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: 155 Temperature: 1.000000 Total energy: -2734.796974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.796974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.523349 (E_RNA) where: Base-Base interactions energy: -1871.559 where: short stacking energy: -832.222 Base-Backbone interact. energy: -1.732 local terms energy: -864.232179 where: bonds (distance) C4'-P energy: -154.746 bonds (distance) P-C4' energy: -154.030 flat angles C4'-P-C4' energy: -183.263 flat angles P-C4'-P energy: -118.505 tors. eta vs tors. theta energy: -253.688 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2470.356930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.356930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.211321 (E_RNA) where: Base-Base interactions energy: -1686.714 where: short stacking energy: -749.847 Base-Backbone interact. energy: 3.275 local terms energy: -788.772126 where: bonds (distance) C4'-P energy: -156.408 bonds (distance) P-C4' energy: -146.002 flat angles C4'-P-C4' energy: -164.020 flat angles P-C4'-P energy: -112.284 tors. eta vs tors. theta energy: -210.058 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: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -2337.465485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.465485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.039892 (E_RNA) where: Base-Base interactions energy: -1633.471 where: short stacking energy: -680.444 Base-Backbone interact. energy: -0.675 local terms energy: -705.894194 where: bonds (distance) C4'-P energy: -131.101 bonds (distance) P-C4' energy: -136.118 flat angles C4'-P-C4' energy: -152.130 flat angles P-C4'-P energy: -88.680 tors. eta vs tors. theta energy: -197.866 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -2227.706749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.706749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.665840 (E_RNA) where: Base-Base interactions energy: -1499.516 where: short stacking energy: -656.030 Base-Backbone interact. energy: -4.819 local terms energy: -726.331049 where: bonds (distance) C4'-P energy: -122.799 bonds (distance) P-C4' energy: -152.143 flat angles C4'-P-C4' energy: -174.367 flat angles P-C4'-P energy: -104.044 tors. eta vs tors. theta energy: -172.978 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -2075.088132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.088132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.257388 (E_RNA) where: Base-Base interactions energy: -1380.352 where: short stacking energy: -610.923 Base-Backbone interact. energy: -0.187 local terms energy: -697.718761 where: bonds (distance) C4'-P energy: -119.910 bonds (distance) P-C4' energy: -133.020 flat angles C4'-P-C4' energy: -159.991 flat angles P-C4'-P energy: -102.258 tors. eta vs tors. theta energy: -182.540 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: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -2030.635562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.635562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.215106 (E_RNA) where: Base-Base interactions energy: -1400.753 where: short stacking energy: -576.209 Base-Backbone interact. energy: -1.076 local terms energy: -630.385882 where: bonds (distance) C4'-P energy: -119.967 bonds (distance) P-C4' energy: -126.595 flat angles C4'-P-C4' energy: -148.797 flat angles P-C4'-P energy: -86.569 tors. eta vs tors. theta energy: -148.457 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1943.089285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.089285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.771371 (E_RNA) where: Base-Base interactions energy: -1315.243 where: short stacking energy: -565.444 Base-Backbone interact. energy: -1.185 local terms energy: -631.343547 where: bonds (distance) C4'-P energy: -92.141 bonds (distance) P-C4' energy: -140.413 flat angles C4'-P-C4' energy: -157.139 flat angles P-C4'-P energy: -91.683 tors. eta vs tors. theta energy: -149.968 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: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1853.469021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.469021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.451827 (E_RNA) where: Base-Base interactions energy: -1253.915 where: short stacking energy: -519.010 Base-Backbone interact. energy: -2.495 local terms energy: -602.041903 where: bonds (distance) C4'-P energy: -112.785 bonds (distance) P-C4' energy: -148.821 flat angles C4'-P-C4' energy: -121.910 flat angles P-C4'-P energy: -73.993 tors. eta vs tors. theta energy: -144.532 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: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2931.665526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.665526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.129906 (E_RNA) where: Base-Base interactions energy: -2061.473 where: short stacking energy: -847.528 Base-Backbone interact. energy: -3.830 local terms energy: -867.826391 where: bonds (distance) C4'-P energy: -143.885 bonds (distance) P-C4' energy: -168.845 flat angles C4'-P-C4' energy: -187.835 flat angles P-C4'-P energy: -124.242 tors. eta vs tors. theta energy: -243.020 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2798.505635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.505635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.240084 (E_RNA) where: Base-Base interactions energy: -1924.767 where: short stacking energy: -826.533 Base-Backbone interact. energy: -0.722 local terms energy: -874.751501 where: bonds (distance) C4'-P energy: -183.018 bonds (distance) P-C4' energy: -144.825 flat angles C4'-P-C4' energy: -177.253 flat angles P-C4'-P energy: -117.639 tors. eta vs tors. theta energy: -252.017 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2711.063904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.063904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.363917 (E_RNA) where: Base-Base interactions energy: -1863.488 where: short stacking energy: -810.289 Base-Backbone interact. energy: 0.322 local terms energy: -849.197927 where: bonds (distance) C4'-P energy: -151.120 bonds (distance) P-C4' energy: -159.875 flat angles C4'-P-C4' energy: -182.553 flat angles P-C4'-P energy: -119.874 tors. eta vs tors. theta energy: -235.775 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2496.523458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.523458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.594511 (E_RNA) where: Base-Base interactions energy: -1712.363 where: short stacking energy: -736.281 Base-Backbone interact. energy: -0.128 local terms energy: -786.103323 where: bonds (distance) C4'-P energy: -142.720 bonds (distance) P-C4' energy: -155.042 flat angles C4'-P-C4' energy: -161.476 flat angles P-C4'-P energy: -115.701 tors. eta vs tors. theta energy: -211.164 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: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2371.182408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.182408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.824312 (E_RNA) where: Base-Base interactions energy: -1599.781 where: short stacking energy: -680.694 Base-Backbone interact. energy: 7.011 local terms energy: -781.054755 where: bonds (distance) C4'-P energy: -150.407 bonds (distance) P-C4' energy: -148.842 flat angles C4'-P-C4' energy: -179.152 flat angles P-C4'-P energy: -107.694 tors. eta vs tors. theta energy: -194.960 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: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -2229.965430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.965430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.084829 (E_RNA) where: Base-Base interactions energy: -1512.824 where: short stacking energy: -630.364 Base-Backbone interact. energy: -1.010 local terms energy: -719.250431 where: bonds (distance) C4'-P energy: -136.566 bonds (distance) P-C4' energy: -158.726 flat angles C4'-P-C4' energy: -150.290 flat angles P-C4'-P energy: -92.661 tors. eta vs tors. theta energy: -181.007 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -2099.194208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.194208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.182554 (E_RNA) where: Base-Base interactions energy: -1407.612 where: short stacking energy: -632.488 Base-Backbone interact. energy: -0.557 local terms energy: -693.014258 where: bonds (distance) C4'-P energy: -137.675 bonds (distance) P-C4' energy: -145.773 flat angles C4'-P-C4' energy: -140.726 flat angles P-C4'-P energy: -88.081 tors. eta vs tors. theta energy: -180.758 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: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -2007.460793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.460793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.530831 (E_RNA) where: Base-Base interactions energy: -1349.390 where: short stacking energy: -565.226 Base-Backbone interact. energy: 0.878 local terms energy: -662.018916 where: bonds (distance) C4'-P energy: -126.021 bonds (distance) P-C4' energy: -147.527 flat angles C4'-P-C4' energy: -158.867 flat angles P-C4'-P energy: -86.713 tors. eta vs tors. theta energy: -142.891 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1887.503385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.503385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.736105 (E_RNA) where: Base-Base interactions energy: -1290.352 where: short stacking energy: -542.973 Base-Backbone interact. energy: 2.149 local terms energy: -602.532683 where: bonds (distance) C4'-P energy: -119.245 bonds (distance) P-C4' energy: -130.538 flat angles C4'-P-C4' energy: -146.922 flat angles P-C4'-P energy: -80.584 tors. eta vs tors. theta energy: -125.244 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: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1880.944404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.944404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.635418 (E_RNA) where: Base-Base interactions energy: -1290.676 where: short stacking energy: -533.115 Base-Backbone interact. energy: -0.800 local terms energy: -592.159466 where: bonds (distance) C4'-P energy: -120.997 bonds (distance) P-C4' energy: -118.937 flat angles C4'-P-C4' energy: -142.035 flat angles P-C4'-P energy: -72.309 tors. eta vs tors. theta energy: -137.882 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: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2883.198118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.198118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.918199 (E_RNA) where: Base-Base interactions energy: -2025.190 where: short stacking energy: -854.773 Base-Backbone interact. energy: 1.854 local terms energy: -861.582323 where: bonds (distance) C4'-P energy: -154.805 bonds (distance) P-C4' energy: -168.917 flat angles C4'-P-C4' energy: -180.257 flat angles P-C4'-P energy: -129.440 tors. eta vs tors. theta energy: -228.164 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2773.389927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.389927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.041397 (E_RNA) where: Base-Base interactions energy: -1917.841 where: short stacking energy: -826.316 Base-Backbone interact. energy: -0.683 local terms energy: -856.518125 where: bonds (distance) C4'-P energy: -156.595 bonds (distance) P-C4' energy: -153.025 flat angles C4'-P-C4' energy: -190.605 flat angles P-C4'-P energy: -118.896 tors. eta vs tors. theta energy: -237.397 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2668.264550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.264550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.773378 (E_RNA) where: Base-Base interactions energy: -1871.553 where: short stacking energy: -770.430 Base-Backbone interact. energy: 3.317 local terms energy: -801.538124 where: bonds (distance) C4'-P energy: -142.414 bonds (distance) P-C4' energy: -139.201 flat angles C4'-P-C4' energy: -169.473 flat angles P-C4'-P energy: -118.692 tors. eta vs tors. theta energy: -231.757 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2498.064186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.064186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.031021 (E_RNA) where: Base-Base interactions energy: -1715.988 where: short stacking energy: -719.409 Base-Backbone interact. energy: -4.570 local terms energy: -779.473194 where: bonds (distance) C4'-P energy: -143.405 bonds (distance) P-C4' energy: -155.773 flat angles C4'-P-C4' energy: -163.859 flat angles P-C4'-P energy: -110.626 tors. eta vs tors. theta energy: -205.810 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -2358.181255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.181255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.039982 (E_RNA) where: Base-Base interactions energy: -1600.308 where: short stacking energy: -680.638 Base-Backbone interact. energy: -5.423 local terms energy: -754.309225 where: bonds (distance) C4'-P energy: -140.520 bonds (distance) P-C4' energy: -151.321 flat angles C4'-P-C4' energy: -171.964 flat angles P-C4'-P energy: -94.602 tors. eta vs tors. theta energy: -195.902 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -2209.066136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.066136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.355303 (E_RNA) where: Base-Base interactions energy: -1492.032 where: short stacking energy: -630.388 Base-Backbone interact. energy: 2.447 local terms energy: -720.769492 where: bonds (distance) C4'-P energy: -129.554 bonds (distance) P-C4' energy: -144.766 flat angles C4'-P-C4' energy: -172.804 flat angles P-C4'-P energy: -101.615 tors. eta vs tors. theta energy: -172.030 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -2094.541151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.541151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.031003 (E_RNA) where: Base-Base interactions energy: -1416.649 where: short stacking energy: -592.964 Base-Backbone interact. energy: 1.445 local terms energy: -680.826383 where: bonds (distance) C4'-P energy: -131.273 bonds (distance) P-C4' energy: -143.192 flat angles C4'-P-C4' energy: -149.264 flat angles P-C4'-P energy: -108.970 tors. eta vs tors. theta energy: -148.127 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: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1998.740293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.740293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.869420 (E_RNA) where: Base-Base interactions energy: -1363.333 where: short stacking energy: -568.753 Base-Backbone interact. energy: 0.890 local terms energy: -640.426272 where: bonds (distance) C4'-P energy: -111.381 bonds (distance) P-C4' energy: -138.417 flat angles C4'-P-C4' energy: -134.954 flat angles P-C4'-P energy: -101.092 tors. eta vs tors. theta energy: -154.582 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1940.335827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.335827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.050843 (E_RNA) where: Base-Base interactions energy: -1289.682 where: short stacking energy: -548.647 Base-Backbone interact. energy: -0.727 local terms energy: -653.641828 where: bonds (distance) C4'-P energy: -135.029 bonds (distance) P-C4' energy: -141.598 flat angles C4'-P-C4' energy: -152.396 flat angles P-C4'-P energy: -77.565 tors. eta vs tors. theta energy: -147.054 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1879.961810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.961810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.320653 (E_RNA) where: Base-Base interactions energy: -1272.964 where: short stacking energy: -509.876 Base-Backbone interact. energy: -0.275 local terms energy: -609.081553 where: bonds (distance) C4'-P energy: -127.904 bonds (distance) P-C4' energy: -115.443 flat angles C4'-P-C4' energy: -134.609 flat angles P-C4'-P energy: -95.834 tors. eta vs tors. theta energy: -135.292 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2913.429942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.429942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.930006 (E_RNA) where: Base-Base interactions energy: -2043.276 where: short stacking energy: -821.005 Base-Backbone interact. energy: 2.456 local terms energy: -874.109809 where: bonds (distance) C4'-P energy: -169.589 bonds (distance) P-C4' energy: -162.728 flat angles C4'-P-C4' energy: -188.731 flat angles P-C4'-P energy: -115.195 tors. eta vs tors. theta energy: -237.866 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2770.936027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.936027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.944431 (E_RNA) where: Base-Base interactions energy: -1891.769 where: short stacking energy: -816.614 Base-Backbone interact. energy: 0.107 local terms energy: -881.282785 where: bonds (distance) C4'-P energy: -166.678 bonds (distance) P-C4' energy: -158.169 flat angles C4'-P-C4' energy: -187.078 flat angles P-C4'-P energy: -123.903 tors. eta vs tors. theta energy: -245.454 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2697.735824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.735824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.025467 (E_RNA) where: Base-Base interactions energy: -1878.838 where: short stacking energy: -807.939 Base-Backbone interact. energy: -3.925 local terms energy: -817.262259 where: bonds (distance) C4'-P energy: -142.760 bonds (distance) P-C4' energy: -138.313 flat angles C4'-P-C4' energy: -174.076 flat angles P-C4'-P energy: -121.813 tors. eta vs tors. theta energy: -240.300 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2492.921917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.921917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.935075 (E_RNA) where: Base-Base interactions energy: -1694.319 where: short stacking energy: -732.724 Base-Backbone interact. energy: -2.969 local terms energy: -797.647209 where: bonds (distance) C4'-P energy: -150.207 bonds (distance) P-C4' energy: -140.020 flat angles C4'-P-C4' energy: -169.441 flat angles P-C4'-P energy: -116.414 tors. eta vs tors. theta energy: -221.565 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2365.360755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.360755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.167946 (E_RNA) where: Base-Base interactions energy: -1600.890 where: short stacking energy: -687.789 Base-Backbone interact. energy: 6.775 local terms energy: -773.052779 where: bonds (distance) C4'-P energy: -138.295 bonds (distance) P-C4' energy: -163.132 flat angles C4'-P-C4' energy: -156.155 flat angles P-C4'-P energy: -109.685 tors. eta vs tors. theta energy: -205.786 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -2181.428028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.428028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.652627 (E_RNA) where: Base-Base interactions energy: -1492.424 where: short stacking energy: -638.256 Base-Backbone interact. energy: 1.840 local terms energy: -693.068886 where: bonds (distance) C4'-P energy: -131.048 bonds (distance) P-C4' energy: -135.514 flat angles C4'-P-C4' energy: -158.199 flat angles P-C4'-P energy: -97.806 tors. eta vs tors. theta energy: -170.501 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -2140.621583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.621583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.802175 (E_RNA) where: Base-Base interactions energy: -1455.234 where: short stacking energy: -594.295 Base-Backbone interact. energy: -2.262 local terms energy: -684.306906 where: bonds (distance) C4'-P energy: -131.693 bonds (distance) P-C4' energy: -139.959 flat angles C4'-P-C4' energy: -152.708 flat angles P-C4'-P energy: -90.544 tors. eta vs tors. theta energy: -169.403 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -2031.392014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.392014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.013075 (E_RNA) where: Base-Base interactions energy: -1365.165 where: short stacking energy: -598.927 Base-Backbone interact. energy: -4.634 local terms energy: -664.214334 where: bonds (distance) C4'-P energy: -125.777 bonds (distance) P-C4' energy: -131.760 flat angles C4'-P-C4' energy: -153.775 flat angles P-C4'-P energy: -98.171 tors. eta vs tors. theta energy: -154.732 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1926.436143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.436143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.274679 (E_RNA) where: Base-Base interactions energy: -1325.322 where: short stacking energy: -558.477 Base-Backbone interact. energy: 2.999 local terms energy: -608.951831 where: bonds (distance) C4'-P energy: -132.453 bonds (distance) P-C4' energy: -117.622 flat angles C4'-P-C4' energy: -137.567 flat angles P-C4'-P energy: -91.049 tors. eta vs tors. theta energy: -130.262 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: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1842.116382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.116382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.563180 (E_RNA) where: Base-Base interactions energy: -1245.416 where: short stacking energy: -519.672 Base-Backbone interact. energy: -0.999 local terms energy: -607.148396 where: bonds (distance) C4'-P energy: -137.585 bonds (distance) P-C4' energy: -111.734 flat angles C4'-P-C4' energy: -137.969 flat angles P-C4'-P energy: -97.004 tors. eta vs tors. theta energy: -122.856 Dist. restrs. and SS energy: 11.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2889.281036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.281036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.826531 (E_RNA) where: Base-Base interactions energy: -2022.795 where: short stacking energy: -835.698 Base-Backbone interact. energy: 2.694 local terms energy: -870.725372 where: bonds (distance) C4'-P energy: -165.994 bonds (distance) P-C4' energy: -160.459 flat angles C4'-P-C4' energy: -191.446 flat angles P-C4'-P energy: -105.112 tors. eta vs tors. theta energy: -247.714 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2763.470554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.470554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.948163 (E_RNA) where: Base-Base interactions energy: -1910.892 where: short stacking energy: -815.882 Base-Backbone interact. energy: -4.273 local terms energy: -849.783879 where: bonds (distance) C4'-P energy: -158.085 bonds (distance) P-C4' energy: -149.095 flat angles C4'-P-C4' energy: -184.818 flat angles P-C4'-P energy: -118.645 tors. eta vs tors. theta energy: -239.141 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2665.560595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.560595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.383338 (E_RNA) where: Base-Base interactions energy: -1840.801 where: short stacking energy: -801.082 Base-Backbone interact. energy: -0.669 local terms energy: -825.913307 where: bonds (distance) C4'-P energy: -122.766 bonds (distance) P-C4' energy: -156.201 flat angles C4'-P-C4' energy: -183.628 flat angles P-C4'-P energy: -122.929 tors. eta vs tors. theta energy: -240.390 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2464.274339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.274339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.123483 (E_RNA) where: Base-Base interactions energy: -1668.349 where: short stacking energy: -695.515 Base-Backbone interact. energy: -1.822 local terms energy: -795.952415 where: bonds (distance) C4'-P energy: -138.790 bonds (distance) P-C4' energy: -160.899 flat angles C4'-P-C4' energy: -163.147 flat angles P-C4'-P energy: -139.850 tors. eta vs tors. theta energy: -193.267 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2371.399333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.399333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.644465 (E_RNA) where: Base-Base interactions energy: -1636.363 where: short stacking energy: -682.641 Base-Backbone interact. energy: 1.400 local terms energy: -737.681593 where: bonds (distance) C4'-P energy: -128.936 bonds (distance) P-C4' energy: -140.847 flat angles C4'-P-C4' energy: -161.404 flat angles P-C4'-P energy: -110.563 tors. eta vs tors. theta energy: -195.932 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -2185.726283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.726283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.903410 (E_RNA) where: Base-Base interactions energy: -1484.597 where: short stacking energy: -655.036 Base-Backbone interact. energy: 7.912 local terms energy: -711.218481 where: bonds (distance) C4'-P energy: -146.536 bonds (distance) P-C4' energy: -155.137 flat angles C4'-P-C4' energy: -146.234 flat angles P-C4'-P energy: -88.237 tors. eta vs tors. theta energy: -175.073 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -2118.749744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.749744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.091673 (E_RNA) where: Base-Base interactions energy: -1439.614 where: short stacking energy: -598.271 Base-Backbone interact. energy: 10.836 local terms energy: -693.313624 where: bonds (distance) C4'-P energy: -124.645 bonds (distance) P-C4' energy: -137.734 flat angles C4'-P-C4' energy: -162.037 flat angles P-C4'-P energy: -110.535 tors. eta vs tors. theta energy: -158.362 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: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -2031.194493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.194493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.977193 (E_RNA) where: Base-Base interactions energy: -1389.259 where: short stacking energy: -603.552 Base-Backbone interact. energy: 2.741 local terms energy: -648.459798 where: bonds (distance) C4'-P energy: -120.766 bonds (distance) P-C4' energy: -133.416 flat angles C4'-P-C4' energy: -137.899 flat angles P-C4'-P energy: -84.462 tors. eta vs tors. theta energy: -171.917 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1890.002382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.002382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.391728 (E_RNA) where: Base-Base interactions energy: -1260.004 where: short stacking energy: -525.092 Base-Backbone interact. energy: -1.742 local terms energy: -634.645937 where: bonds (distance) C4'-P energy: -128.097 bonds (distance) P-C4' energy: -146.537 flat angles C4'-P-C4' energy: -136.845 flat angles P-C4'-P energy: -88.019 tors. eta vs tors. theta energy: -135.149 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1849.277028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.277028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.343219 (E_RNA) where: Base-Base interactions energy: -1293.030 where: short stacking energy: -533.649 Base-Backbone interact. energy: -2.613 local terms energy: -560.700030 where: bonds (distance) C4'-P energy: -119.346 bonds (distance) P-C4' energy: -122.528 flat angles C4'-P-C4' energy: -147.279 flat angles P-C4'-P energy: -53.001 tors. eta vs tors. theta energy: -118.547 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2891.422684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.422684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.205288 (E_RNA) where: Base-Base interactions energy: -2021.287 where: short stacking energy: -828.272 Base-Backbone interact. energy: 6.013 local terms energy: -877.931450 where: bonds (distance) C4'-P energy: -167.949 bonds (distance) P-C4' energy: -179.005 flat angles C4'-P-C4' energy: -174.940 flat angles P-C4'-P energy: -115.725 tors. eta vs tors. theta energy: -240.312 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2779.874141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.874141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.157865 (E_RNA) where: Base-Base interactions energy: -1933.304 where: short stacking energy: -808.628 Base-Backbone interact. energy: -2.299 local terms energy: -845.554557 where: bonds (distance) C4'-P energy: -139.089 bonds (distance) P-C4' energy: -150.426 flat angles C4'-P-C4' energy: -191.815 flat angles P-C4'-P energy: -126.718 tors. eta vs tors. theta energy: -237.506 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2689.013705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.013705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.410332 (E_RNA) where: Base-Base interactions energy: -1841.995 where: short stacking energy: -796.871 Base-Backbone interact. energy: -4.725 local terms energy: -843.690784 where: bonds (distance) C4'-P energy: -150.995 bonds (distance) P-C4' energy: -173.439 flat angles C4'-P-C4' energy: -167.898 flat angles P-C4'-P energy: -120.787 tors. eta vs tors. theta energy: -230.572 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2441.893108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.893108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.396667 (E_RNA) where: Base-Base interactions energy: -1671.997 where: short stacking energy: -718.099 Base-Backbone interact. energy: -1.285 local terms energy: -770.114844 where: bonds (distance) C4'-P energy: -129.024 bonds (distance) P-C4' energy: -155.967 flat angles C4'-P-C4' energy: -180.758 flat angles P-C4'-P energy: -109.881 tors. eta vs tors. theta energy: -194.485 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2342.144635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.144635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.795255 (E_RNA) where: Base-Base interactions energy: -1601.006 where: short stacking energy: -696.774 Base-Backbone interact. energy: 5.973 local terms energy: -748.762706 where: bonds (distance) C4'-P energy: -156.083 bonds (distance) P-C4' energy: -135.372 flat angles C4'-P-C4' energy: -160.352 flat angles P-C4'-P energy: -119.737 tors. eta vs tors. theta energy: -177.218 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -2255.984706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.984706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.801966 (E_RNA) where: Base-Base interactions energy: -1582.802 where: short stacking energy: -655.419 Base-Backbone interact. energy: 4.609 local terms energy: -678.608827 where: bonds (distance) C4'-P energy: -125.214 bonds (distance) P-C4' energy: -113.139 flat angles C4'-P-C4' energy: -152.532 flat angles P-C4'-P energy: -106.376 tors. eta vs tors. theta energy: -181.347 Dist. restrs. and SS energy: 0.817 (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: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -2124.765817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.765817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.727336 (E_RNA) where: Base-Base interactions energy: -1418.973 where: short stacking energy: -602.742 Base-Backbone interact. energy: -1.886 local terms energy: -706.868376 where: bonds (distance) C4'-P energy: -145.036 bonds (distance) P-C4' energy: -136.447 flat angles C4'-P-C4' energy: -145.623 flat angles P-C4'-P energy: -95.591 tors. eta vs tors. theta energy: -184.172 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: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -2022.074439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.074439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.550926 (E_RNA) where: Base-Base interactions energy: -1407.528 where: short stacking energy: -574.326 Base-Backbone interact. energy: -2.404 local terms energy: -614.618520 where: bonds (distance) C4'-P energy: -122.912 bonds (distance) P-C4' energy: -141.303 flat angles C4'-P-C4' energy: -127.724 flat angles P-C4'-P energy: -77.093 tors. eta vs tors. theta energy: -145.587 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1900.268850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.268850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.887493 (E_RNA) where: Base-Base interactions energy: -1268.746 where: short stacking energy: -534.275 Base-Backbone interact. energy: 0.268 local terms energy: -636.408665 where: bonds (distance) C4'-P energy: -134.763 bonds (distance) P-C4' energy: -143.226 flat angles C4'-P-C4' energy: -142.515 flat angles P-C4'-P energy: -77.599 tors. eta vs tors. theta energy: -138.305 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: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1845.762490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.762490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.003796 (E_RNA) where: Base-Base interactions energy: -1264.889 where: short stacking energy: -514.291 Base-Backbone interact. energy: 3.779 local terms energy: -588.894436 where: bonds (distance) C4'-P energy: -135.910 bonds (distance) P-C4' energy: -119.842 flat angles C4'-P-C4' energy: -130.726 flat angles P-C4'-P energy: -67.011 tors. eta vs tors. theta energy: -135.405 Dist. restrs. and SS energy: 4.241 (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: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2928.250555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.250555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.653539 (E_RNA) where: Base-Base interactions energy: -2042.109 where: short stacking energy: -859.501 Base-Backbone interact. energy: 0.003 local terms energy: -887.547248 where: bonds (distance) C4'-P energy: -159.667 bonds (distance) P-C4' energy: -169.394 flat angles C4'-P-C4' energy: -184.343 flat angles P-C4'-P energy: -125.490 tors. eta vs tors. theta energy: -248.655 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2800.332826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.332826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.684058 (E_RNA) where: Base-Base interactions energy: -1933.125 where: short stacking energy: -820.126 Base-Backbone interact. energy: 1.356 local terms energy: -869.914702 where: bonds (distance) C4'-P energy: -149.401 bonds (distance) P-C4' energy: -165.891 flat angles C4'-P-C4' energy: -182.110 flat angles P-C4'-P energy: -136.053 tors. eta vs tors. theta energy: -236.460 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2611.836879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.836879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.164232 (E_RNA) where: Base-Base interactions energy: -1788.613 where: short stacking energy: -774.562 Base-Backbone interact. energy: 1.481 local terms energy: -826.032344 where: bonds (distance) C4'-P energy: -143.161 bonds (distance) P-C4' energy: -142.484 flat angles C4'-P-C4' energy: -192.948 flat angles P-C4'-P energy: -122.466 tors. eta vs tors. theta energy: -224.974 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2464.263196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.263196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.847977 (E_RNA) where: Base-Base interactions energy: -1674.477 where: short stacking energy: -710.438 Base-Backbone interact. energy: -2.604 local terms energy: -788.766660 where: bonds (distance) C4'-P energy: -146.413 bonds (distance) P-C4' energy: -154.867 flat angles C4'-P-C4' energy: -176.463 flat angles P-C4'-P energy: -105.024 tors. eta vs tors. theta energy: -206.000 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2366.761372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.761372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.903715 (E_RNA) where: Base-Base interactions energy: -1593.670 where: short stacking energy: -685.666 Base-Backbone interact. energy: -3.251 local terms energy: -772.982422 where: bonds (distance) C4'-P energy: -136.660 bonds (distance) P-C4' energy: -157.942 flat angles C4'-P-C4' energy: -169.511 flat angles P-C4'-P energy: -101.394 tors. eta vs tors. theta energy: -207.477 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -2279.419987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.419987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.832641 (E_RNA) where: Base-Base interactions energy: -1531.435 where: short stacking energy: -647.765 Base-Backbone interact. energy: 1.636 local terms energy: -751.033780 where: bonds (distance) C4'-P energy: -120.306 bonds (distance) P-C4' energy: -151.532 flat angles C4'-P-C4' energy: -177.707 flat angles P-C4'-P energy: -105.924 tors. eta vs tors. theta energy: -195.565 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -2111.237776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.237776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.522772 (E_RNA) where: Base-Base interactions energy: -1449.479 where: short stacking energy: -607.843 Base-Backbone interact. energy: -0.588 local terms energy: -663.455521 where: bonds (distance) C4'-P energy: -131.272 bonds (distance) P-C4' energy: -114.564 flat angles C4'-P-C4' energy: -157.178 flat angles P-C4'-P energy: -93.152 tors. eta vs tors. theta energy: -167.289 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -2056.703882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.703882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.733504 (E_RNA) where: Base-Base interactions energy: -1412.973 where: short stacking energy: -603.542 Base-Backbone interact. energy: 6.275 local terms energy: -652.035743 where: bonds (distance) C4'-P energy: -103.291 bonds (distance) P-C4' energy: -137.484 flat angles C4'-P-C4' energy: -157.537 flat angles P-C4'-P energy: -95.581 tors. eta vs tors. theta energy: -158.144 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: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1955.265996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.265996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.967028 (E_RNA) where: Base-Base interactions energy: -1315.580 where: short stacking energy: -550.400 Base-Backbone interact. energy: -0.331 local terms energy: -643.056071 where: bonds (distance) C4'-P energy: -128.038 bonds (distance) P-C4' energy: -131.019 flat angles C4'-P-C4' energy: -146.881 flat angles P-C4'-P energy: -94.547 tors. eta vs tors. theta energy: -142.570 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: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1799.701979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.701979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.837643 (E_RNA) where: Base-Base interactions energy: -1226.865 where: short stacking energy: -503.474 Base-Backbone interact. energy: -2.277 local terms energy: -579.695524 where: bonds (distance) C4'-P energy: -132.414 bonds (distance) P-C4' energy: -119.005 flat angles C4'-P-C4' energy: -128.741 flat angles P-C4'-P energy: -84.936 tors. eta vs tors. theta energy: -114.600 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2908.506245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.506245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.169188 (E_RNA) where: Base-Base interactions energy: -2016.241 where: short stacking energy: -862.601 Base-Backbone interact. energy: -3.134 local terms energy: -890.793912 where: bonds (distance) C4'-P energy: -166.088 bonds (distance) P-C4' energy: -164.196 flat angles C4'-P-C4' energy: -196.076 flat angles P-C4'-P energy: -117.984 tors. eta vs tors. theta energy: -246.450 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2773.060037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.060037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.215758 (E_RNA) where: Base-Base interactions energy: -1923.314 where: short stacking energy: -788.201 Base-Backbone interact. energy: 5.384 local terms energy: -856.285896 where: bonds (distance) C4'-P energy: -158.550 bonds (distance) P-C4' energy: -165.992 flat angles C4'-P-C4' energy: -181.534 flat angles P-C4'-P energy: -119.183 tors. eta vs tors. theta energy: -231.026 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2577.221599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.221599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.094206 (E_RNA) where: Base-Base interactions energy: -1762.770 where: short stacking energy: -728.022 Base-Backbone interact. energy: -1.503 local terms energy: -813.821438 where: bonds (distance) C4'-P energy: -158.570 bonds (distance) P-C4' energy: -156.113 flat angles C4'-P-C4' energy: -169.966 flat angles P-C4'-P energy: -114.109 tors. eta vs tors. theta energy: -215.063 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2490.978323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.978323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.818093 (E_RNA) where: Base-Base interactions energy: -1686.082 where: short stacking energy: -742.642 Base-Backbone interact. energy: -1.331 local terms energy: -805.405715 where: bonds (distance) C4'-P energy: -142.758 bonds (distance) P-C4' energy: -141.755 flat angles C4'-P-C4' energy: -169.570 flat angles P-C4'-P energy: -124.523 tors. eta vs tors. theta energy: -226.801 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -2321.783695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.783695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.154066 (E_RNA) where: Base-Base interactions energy: -1584.939 where: short stacking energy: -667.726 Base-Backbone interact. energy: 4.151 local terms energy: -743.366146 where: bonds (distance) C4'-P energy: -139.490 bonds (distance) P-C4' energy: -152.068 flat angles C4'-P-C4' energy: -170.182 flat angles P-C4'-P energy: -105.784 tors. eta vs tors. theta energy: -175.843 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -2257.901093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.901093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.884224 (E_RNA) where: Base-Base interactions energy: -1528.288 where: short stacking energy: -645.140 Base-Backbone interact. energy: 2.500 local terms energy: -734.096781 where: bonds (distance) C4'-P energy: -157.865 bonds (distance) P-C4' energy: -149.360 flat angles C4'-P-C4' energy: -162.797 flat angles P-C4'-P energy: -90.635 tors. eta vs tors. theta energy: -173.439 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -2119.133267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.133267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.033576 (E_RNA) where: Base-Base interactions energy: -1431.475 where: short stacking energy: -605.336 Base-Backbone interact. energy: -2.104 local terms energy: -687.454334 where: bonds (distance) C4'-P energy: -161.998 bonds (distance) P-C4' energy: -131.101 flat angles C4'-P-C4' energy: -159.947 flat angles P-C4'-P energy: -83.785 tors. eta vs tors. theta energy: -150.623 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -2032.444660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.444660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.098026 (E_RNA) where: Base-Base interactions energy: -1394.591 where: short stacking energy: -595.465 Base-Backbone interact. energy: -1.583 local terms energy: -639.924690 where: bonds (distance) C4'-P energy: -123.619 bonds (distance) P-C4' energy: -146.613 flat angles C4'-P-C4' energy: -133.608 flat angles P-C4'-P energy: -87.890 tors. eta vs tors. theta energy: -148.196 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: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1951.184664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.184664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.554690 (E_RNA) where: Base-Base interactions energy: -1346.359 where: short stacking energy: -562.038 Base-Backbone interact. energy: -1.642 local terms energy: -607.554024 where: bonds (distance) C4'-P energy: -121.029 bonds (distance) P-C4' energy: -121.525 flat angles C4'-P-C4' energy: -123.381 flat angles P-C4'-P energy: -93.048 tors. eta vs tors. theta energy: -148.571 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1779.893013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.893013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.270377 (E_RNA) where: Base-Base interactions energy: -1217.975 where: short stacking energy: -527.588 Base-Backbone interact. energy: 0.705 local terms energy: -577.000098 where: bonds (distance) C4'-P energy: -110.010 bonds (distance) P-C4' energy: -119.343 flat angles C4'-P-C4' energy: -137.605 flat angles P-C4'-P energy: -76.999 tors. eta vs tors. theta energy: -133.044 Dist. restrs. and SS energy: 14.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2903.025900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.025900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.075189 (E_RNA) where: Base-Base interactions energy: -2001.782 where: short stacking energy: -856.226 Base-Backbone interact. energy: 0.020 local terms energy: -903.313670 where: bonds (distance) C4'-P energy: -165.492 bonds (distance) P-C4' energy: -162.442 flat angles C4'-P-C4' energy: -188.413 flat angles P-C4'-P energy: -136.322 tors. eta vs tors. theta energy: -250.645 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2785.337797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.337797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.415808 (E_RNA) where: Base-Base interactions energy: -1929.952 where: short stacking energy: -798.659 Base-Backbone interact. energy: 0.246 local terms energy: -857.709650 where: bonds (distance) C4'-P energy: -153.923 bonds (distance) P-C4' energy: -160.987 flat angles C4'-P-C4' energy: -190.632 flat angles P-C4'-P energy: -129.288 tors. eta vs tors. theta energy: -222.880 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: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2606.163186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.163186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.204180 (E_RNA) where: Base-Base interactions energy: -1780.479 where: short stacking energy: -785.622 Base-Backbone interact. energy: -4.733 local terms energy: -821.992192 where: bonds (distance) C4'-P energy: -150.426 bonds (distance) P-C4' energy: -157.357 flat angles C4'-P-C4' energy: -171.803 flat angles P-C4'-P energy: -111.705 tors. eta vs tors. theta energy: -230.701 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2535.616458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.616458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.833451 (E_RNA) where: Base-Base interactions energy: -1737.306 where: short stacking energy: -755.718 Base-Backbone interact. energy: -4.863 local terms energy: -795.665147 where: bonds (distance) C4'-P energy: -151.468 bonds (distance) P-C4' energy: -154.280 flat angles C4'-P-C4' energy: -163.155 flat angles P-C4'-P energy: -111.102 tors. eta vs tors. theta energy: -215.660 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2324.779901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.779901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.066197 (E_RNA) where: Base-Base interactions energy: -1606.916 where: short stacking energy: -677.239 Base-Backbone interact. energy: -0.530 local terms energy: -718.620343 where: bonds (distance) C4'-P energy: -138.016 bonds (distance) P-C4' energy: -135.952 flat angles C4'-P-C4' energy: -165.875 flat angles P-C4'-P energy: -97.237 tors. eta vs tors. theta energy: -181.541 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -2214.337870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.337870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.324134 (E_RNA) where: Base-Base interactions energy: -1513.974 where: short stacking energy: -671.112 Base-Backbone interact. energy: -5.701 local terms energy: -698.649064 where: bonds (distance) C4'-P energy: -108.302 bonds (distance) P-C4' energy: -142.455 flat angles C4'-P-C4' energy: -177.509 flat angles P-C4'-P energy: -94.965 tors. eta vs tors. theta energy: -175.418 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: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -2099.348138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.348138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.117665 (E_RNA) where: Base-Base interactions energy: -1408.225 where: short stacking energy: -603.693 Base-Backbone interact. energy: -2.226 local terms energy: -691.666586 where: bonds (distance) C4'-P energy: -128.974 bonds (distance) P-C4' energy: -123.499 flat angles C4'-P-C4' energy: -170.189 flat angles P-C4'-P energy: -105.296 tors. eta vs tors. theta energy: -163.709 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: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -2030.493000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.493000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.301635 (E_RNA) where: Base-Base interactions energy: -1387.885 where: short stacking energy: -580.268 Base-Backbone interact. energy: 0.072 local terms energy: -644.488659 where: bonds (distance) C4'-P energy: -127.837 bonds (distance) P-C4' energy: -119.069 flat angles C4'-P-C4' energy: -159.297 flat angles P-C4'-P energy: -88.079 tors. eta vs tors. theta energy: -150.206 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1940.057528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.057528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.164864 (E_RNA) where: Base-Base interactions energy: -1323.840 where: short stacking energy: -558.218 Base-Backbone interact. energy: 2.378 local terms energy: -622.703041 where: bonds (distance) C4'-P energy: -125.099 bonds (distance) P-C4' energy: -133.613 flat angles C4'-P-C4' energy: -147.221 flat angles P-C4'-P energy: -84.274 tors. eta vs tors. theta energy: -132.496 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1849.239699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.239699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.177488 (E_RNA) where: Base-Base interactions energy: -1282.538 where: short stacking energy: -546.033 Base-Backbone interact. energy: 3.049 local terms energy: -574.688898 where: bonds (distance) C4'-P energy: -87.941 bonds (distance) P-C4' energy: -142.460 flat angles C4'-P-C4' energy: -129.637 flat angles P-C4'-P energy: -90.153 tors. eta vs tors. theta energy: -124.497 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: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2954.820821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.820821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.239225 (E_RNA) where: Base-Base interactions energy: -2060.893 where: short stacking energy: -861.760 Base-Backbone interact. energy: -0.656 local terms energy: -894.689548 where: bonds (distance) C4'-P energy: -160.284 bonds (distance) P-C4' energy: -167.391 flat angles C4'-P-C4' energy: -187.347 flat angles P-C4'-P energy: -123.671 tors. eta vs tors. theta energy: -255.997 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2761.567010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.567010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.183890 (E_RNA) where: Base-Base interactions energy: -1940.332 where: short stacking energy: -822.870 Base-Backbone interact. energy: -4.044 local terms energy: -818.807676 where: bonds (distance) C4'-P energy: -137.073 bonds (distance) P-C4' energy: -158.501 flat angles C4'-P-C4' energy: -181.584 flat angles P-C4'-P energy: -111.522 tors. eta vs tors. theta energy: -230.127 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2594.576221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.576221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.937788 (E_RNA) where: Base-Base interactions energy: -1764.140 where: short stacking energy: -749.423 Base-Backbone interact. energy: -2.078 local terms energy: -830.719359 where: bonds (distance) C4'-P energy: -161.368 bonds (distance) P-C4' energy: -151.480 flat angles C4'-P-C4' energy: -180.037 flat angles P-C4'-P energy: -112.830 tors. eta vs tors. theta energy: -225.005 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2479.887842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.887842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.615417 (E_RNA) where: Base-Base interactions energy: -1680.603 where: short stacking energy: -729.198 Base-Backbone interact. energy: -1.023 local terms energy: -800.989454 where: bonds (distance) C4'-P energy: -146.963 bonds (distance) P-C4' energy: -146.074 flat angles C4'-P-C4' energy: -175.593 flat angles P-C4'-P energy: -125.873 tors. eta vs tors. theta energy: -206.487 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2347.763442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.763442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.291825 (E_RNA) where: Base-Base interactions energy: -1594.300 where: short stacking energy: -682.616 Base-Backbone interact. energy: 3.868 local terms energy: -758.859666 where: bonds (distance) C4'-P energy: -147.669 bonds (distance) P-C4' energy: -160.868 flat angles C4'-P-C4' energy: -170.464 flat angles P-C4'-P energy: -101.731 tors. eta vs tors. theta energy: -178.127 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -2203.874521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.874521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.662484 (E_RNA) where: Base-Base interactions energy: -1502.947 where: short stacking energy: -631.827 Base-Backbone interact. energy: -1.729 local terms energy: -700.986753 where: bonds (distance) C4'-P energy: -129.815 bonds (distance) P-C4' energy: -138.602 flat angles C4'-P-C4' energy: -153.013 flat angles P-C4'-P energy: -108.921 tors. eta vs tors. theta energy: -170.636 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -2095.803504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.803504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.846092 (E_RNA) where: Base-Base interactions energy: -1382.413 where: short stacking energy: -588.571 Base-Backbone interact. energy: -1.684 local terms energy: -715.749373 where: bonds (distance) C4'-P energy: -146.657 bonds (distance) P-C4' energy: -137.728 flat angles C4'-P-C4' energy: -155.764 flat angles P-C4'-P energy: -95.269 tors. eta vs tors. theta energy: -180.332 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -2046.952374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.952374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.896646 (E_RNA) where: Base-Base interactions energy: -1375.734 where: short stacking energy: -592.263 Base-Backbone interact. energy: 3.274 local terms energy: -676.435890 where: bonds (distance) C4'-P energy: -141.741 bonds (distance) P-C4' energy: -137.736 flat angles C4'-P-C4' energy: -135.946 flat angles P-C4'-P energy: -87.600 tors. eta vs tors. theta energy: -173.414 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: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1957.981815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.981815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.529008 (E_RNA) where: Base-Base interactions energy: -1351.907 where: short stacking energy: -565.007 Base-Backbone interact. energy: 3.995 local terms energy: -613.617459 where: bonds (distance) C4'-P energy: -123.092 bonds (distance) P-C4' energy: -126.381 flat angles C4'-P-C4' energy: -151.034 flat angles P-C4'-P energy: -78.505 tors. eta vs tors. theta energy: -134.605 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: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1879.011272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.011272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.639935 (E_RNA) where: Base-Base interactions energy: -1279.719 where: short stacking energy: -545.551 Base-Backbone interact. energy: -1.364 local terms energy: -600.556881 where: bonds (distance) C4'-P energy: -118.057 bonds (distance) P-C4' energy: -133.019 flat angles C4'-P-C4' energy: -130.038 flat angles P-C4'-P energy: -83.574 tors. eta vs tors. theta energy: -135.868 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2886.347569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.347569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.704002 (E_RNA) where: Base-Base interactions energy: -1988.879 where: short stacking energy: -823.202 Base-Backbone interact. energy: -1.877 local terms energy: -896.948101 where: bonds (distance) C4'-P energy: -174.666 bonds (distance) P-C4' energy: -177.762 flat angles C4'-P-C4' energy: -180.978 flat angles P-C4'-P energy: -128.770 tors. eta vs tors. theta energy: -234.772 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2802.349036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.349036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.067410 (E_RNA) where: Base-Base interactions energy: -1948.948 where: short stacking energy: -817.772 Base-Backbone interact. energy: -3.930 local terms energy: -850.189433 where: bonds (distance) C4'-P energy: -163.123 bonds (distance) P-C4' energy: -151.578 flat angles C4'-P-C4' energy: -181.418 flat angles P-C4'-P energy: -130.427 tors. eta vs tors. theta energy: -223.644 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2567.996590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.996590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.587909 (E_RNA) where: Base-Base interactions energy: -1776.049 where: short stacking energy: -772.630 Base-Backbone interact. energy: 0.437 local terms energy: -793.975571 where: bonds (distance) C4'-P energy: -149.342 bonds (distance) P-C4' energy: -151.446 flat angles C4'-P-C4' energy: -169.353 flat angles P-C4'-P energy: -121.821 tors. eta vs tors. theta energy: -202.013 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2503.959693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.959693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.738685 (E_RNA) where: Base-Base interactions energy: -1677.704 where: short stacking energy: -698.437 Base-Backbone interact. energy: -0.561 local terms energy: -827.473439 where: bonds (distance) C4'-P energy: -165.736 bonds (distance) P-C4' energy: -156.745 flat angles C4'-P-C4' energy: -175.924 flat angles P-C4'-P energy: -118.493 tors. eta vs tors. theta energy: -210.576 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: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2322.420114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.420114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.826540 (E_RNA) where: Base-Base interactions energy: -1592.311 where: short stacking energy: -660.083 Base-Backbone interact. energy: -0.739 local terms energy: -731.776643 where: bonds (distance) C4'-P energy: -134.931 bonds (distance) P-C4' energy: -142.029 flat angles C4'-P-C4' energy: -164.404 flat angles P-C4'-P energy: -111.320 tors. eta vs tors. theta energy: -179.093 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: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -2262.437843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.437843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.909858 (E_RNA) where: Base-Base interactions energy: -1527.021 where: short stacking energy: -664.555 Base-Backbone interact. energy: 3.407 local terms energy: -741.296525 where: bonds (distance) C4'-P energy: -142.425 bonds (distance) P-C4' energy: -134.606 flat angles C4'-P-C4' energy: -150.955 flat angles P-C4'-P energy: -127.521 tors. eta vs tors. theta energy: -185.789 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -2045.204796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.204796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.819553 (E_RNA) where: Base-Base interactions energy: -1426.668 where: short stacking energy: -602.756 Base-Backbone interact. energy: 5.681 local terms energy: -625.832373 where: bonds (distance) C4'-P energy: -108.786 bonds (distance) P-C4' energy: -153.400 flat angles C4'-P-C4' energy: -125.142 flat angles P-C4'-P energy: -82.650 tors. eta vs tors. theta energy: -155.854 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -2071.918292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.918292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.680240 (E_RNA) where: Base-Base interactions energy: -1384.928 where: short stacking energy: -607.467 Base-Backbone interact. energy: -0.687 local terms energy: -688.064806 where: bonds (distance) C4'-P energy: -139.181 bonds (distance) P-C4' energy: -138.462 flat angles C4'-P-C4' energy: -158.807 flat angles P-C4'-P energy: -82.167 tors. eta vs tors. theta energy: -169.448 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1921.761097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.761097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.267944 (E_RNA) where: Base-Base interactions energy: -1299.022 where: short stacking energy: -533.037 Base-Backbone interact. energy: 6.823 local terms energy: -632.068567 where: bonds (distance) C4'-P energy: -131.894 bonds (distance) P-C4' energy: -138.623 flat angles C4'-P-C4' energy: -142.369 flat angles P-C4'-P energy: -80.597 tors. eta vs tors. theta energy: -138.586 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1858.882233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.882233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.355993 (E_RNA) where: Base-Base interactions energy: -1263.408 where: short stacking energy: -536.827 Base-Backbone interact. energy: 4.947 local terms energy: -604.895481 where: bonds (distance) C4'-P energy: -109.364 bonds (distance) P-C4' energy: -147.725 flat angles C4'-P-C4' energy: -141.594 flat angles P-C4'-P energy: -68.982 tors. eta vs tors. theta energy: -137.231 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: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2907.669634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.669634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.842342 (E_RNA) where: Base-Base interactions energy: -2012.236 where: short stacking energy: -835.068 Base-Backbone interact. energy: -3.572 local terms energy: -893.035106 where: bonds (distance) C4'-P energy: -164.125 bonds (distance) P-C4' energy: -171.777 flat angles C4'-P-C4' energy: -194.643 flat angles P-C4'-P energy: -120.680 tors. eta vs tors. theta energy: -241.811 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2808.082171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.082171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.732676 (E_RNA) where: Base-Base interactions energy: -1956.848 where: short stacking energy: -818.360 Base-Backbone interact. energy: -1.346 local terms energy: -851.538483 where: bonds (distance) C4'-P energy: -149.591 bonds (distance) P-C4' energy: -169.151 flat angles C4'-P-C4' energy: -184.514 flat angles P-C4'-P energy: -105.780 tors. eta vs tors. theta energy: -242.502 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2561.601734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.601734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.328950 (E_RNA) where: Base-Base interactions energy: -1742.648 where: short stacking energy: -735.186 Base-Backbone interact. energy: 1.829 local terms energy: -822.510287 where: bonds (distance) C4'-P energy: -134.751 bonds (distance) P-C4' energy: -147.925 flat angles C4'-P-C4' energy: -192.961 flat angles P-C4'-P energy: -130.254 tors. eta vs tors. theta energy: -216.619 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2408.863537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.863537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.883239 (E_RNA) where: Base-Base interactions energy: -1623.131 where: short stacking energy: -710.936 Base-Backbone interact. energy: -1.390 local terms energy: -786.362717 where: bonds (distance) C4'-P energy: -148.223 bonds (distance) P-C4' energy: -157.117 flat angles C4'-P-C4' energy: -164.472 flat angles P-C4'-P energy: -102.370 tors. eta vs tors. theta energy: -214.180 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -2342.614832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.614832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.759096 (E_RNA) where: Base-Base interactions energy: -1585.476 where: short stacking energy: -679.299 Base-Backbone interact. energy: 5.266 local terms energy: -764.548373 where: bonds (distance) C4'-P energy: -139.928 bonds (distance) P-C4' energy: -148.943 flat angles C4'-P-C4' energy: -167.994 flat angles P-C4'-P energy: -103.288 tors. eta vs tors. theta energy: -204.395 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -2271.443345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.443345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.361860 (E_RNA) where: Base-Base interactions energy: -1552.101 where: short stacking energy: -643.025 Base-Backbone interact. energy: -0.973 local terms energy: -722.287358 where: bonds (distance) C4'-P energy: -134.448 bonds (distance) P-C4' energy: -153.264 flat angles C4'-P-C4' energy: -153.368 flat angles P-C4'-P energy: -109.514 tors. eta vs tors. theta energy: -171.693 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -2142.259281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.259281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.338245 (E_RNA) where: Base-Base interactions energy: -1462.737 where: short stacking energy: -646.244 Base-Backbone interact. energy: -1.199 local terms energy: -679.401827 where: bonds (distance) C4'-P energy: -128.769 bonds (distance) P-C4' energy: -139.685 flat angles C4'-P-C4' energy: -143.658 flat angles P-C4'-P energy: -87.998 tors. eta vs tors. theta energy: -179.292 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -2018.833409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.833409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.617932 (E_RNA) where: Base-Base interactions energy: -1349.963 where: short stacking energy: -583.131 Base-Backbone interact. energy: -2.240 local terms energy: -668.414266 where: bonds (distance) C4'-P energy: -133.229 bonds (distance) P-C4' energy: -135.450 flat angles C4'-P-C4' energy: -152.479 flat angles P-C4'-P energy: -100.774 tors. eta vs tors. theta energy: -146.481 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: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1920.274289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.274289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.402351 (E_RNA) where: Base-Base interactions energy: -1299.007 where: short stacking energy: -532.784 Base-Backbone interact. energy: 0.366 local terms energy: -624.760796 where: bonds (distance) C4'-P energy: -135.234 bonds (distance) P-C4' energy: -136.221 flat angles C4'-P-C4' energy: -143.025 flat angles P-C4'-P energy: -85.842 tors. eta vs tors. theta energy: -124.438 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1889.678090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.678090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.200709 (E_RNA) where: Base-Base interactions energy: -1277.797 where: short stacking energy: -537.566 Base-Backbone interact. energy: -3.039 local terms energy: -611.364919 where: bonds (distance) C4'-P energy: -128.443 bonds (distance) P-C4' energy: -123.468 flat angles C4'-P-C4' energy: -139.158 flat angles P-C4'-P energy: -95.433 tors. eta vs tors. theta energy: -124.863 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2914.191084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.191084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.560037 (E_RNA) where: Base-Base interactions energy: -2036.653 where: short stacking energy: -860.888 Base-Backbone interact. energy: -8.038 local terms energy: -870.869418 where: bonds (distance) C4'-P energy: -153.149 bonds (distance) P-C4' energy: -166.740 flat angles C4'-P-C4' energy: -172.141 flat angles P-C4'-P energy: -129.184 tors. eta vs tors. theta energy: -249.656 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2761.687870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.687870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.181443 (E_RNA) where: Base-Base interactions energy: -1918.082 where: short stacking energy: -796.973 Base-Backbone interact. energy: -2.121 local terms energy: -843.978486 where: bonds (distance) C4'-P energy: -151.838 bonds (distance) P-C4' energy: -146.360 flat angles C4'-P-C4' energy: -180.398 flat angles P-C4'-P energy: -135.577 tors. eta vs tors. theta energy: -229.806 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: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2583.950587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.950587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.917823 (E_RNA) where: Base-Base interactions energy: -1749.930 where: short stacking energy: -751.273 Base-Backbone interact. energy: -3.217 local terms energy: -832.770374 where: bonds (distance) C4'-P energy: -142.938 bonds (distance) P-C4' energy: -176.934 flat angles C4'-P-C4' energy: -168.169 flat angles P-C4'-P energy: -123.426 tors. eta vs tors. theta energy: -221.303 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2436.563899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.563899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.660369 (E_RNA) where: Base-Base interactions energy: -1643.566 where: short stacking energy: -716.443 Base-Backbone interact. energy: -2.437 local terms energy: -791.657289 where: bonds (distance) C4'-P energy: -159.540 bonds (distance) P-C4' energy: -145.762 flat angles C4'-P-C4' energy: -176.644 flat angles P-C4'-P energy: -110.618 tors. eta vs tors. theta energy: -199.093 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -2276.887180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.887180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.398460 (E_RNA) where: Base-Base interactions energy: -1548.850 where: short stacking energy: -659.880 Base-Backbone interact. energy: 0.356 local terms energy: -729.904436 where: bonds (distance) C4'-P energy: -118.980 bonds (distance) P-C4' energy: -150.307 flat angles C4'-P-C4' energy: -158.663 flat angles P-C4'-P energy: -119.392 tors. eta vs tors. theta energy: -182.562 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2276.204476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.204476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.658882 (E_RNA) where: Base-Base interactions energy: -1587.823 where: short stacking energy: -662.646 Base-Backbone interact. energy: 0.344 local terms energy: -694.179267 where: bonds (distance) C4'-P energy: -133.070 bonds (distance) P-C4' energy: -135.861 flat angles C4'-P-C4' energy: -146.367 flat angles P-C4'-P energy: -105.414 tors. eta vs tors. theta energy: -173.467 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -2133.040993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.040993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.943924 (E_RNA) where: Base-Base interactions energy: -1438.896 where: short stacking energy: -625.831 Base-Backbone interact. energy: -3.965 local terms energy: -692.082486 where: bonds (distance) C4'-P energy: -123.082 bonds (distance) P-C4' energy: -127.090 flat angles C4'-P-C4' energy: -159.683 flat angles P-C4'-P energy: -116.123 tors. eta vs tors. theta energy: -166.104 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -2047.436777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.436777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.841358 (E_RNA) where: Base-Base interactions energy: -1368.068 where: short stacking energy: -549.871 Base-Backbone interact. energy: -2.167 local terms energy: -678.605552 where: bonds (distance) C4'-P energy: -142.621 bonds (distance) P-C4' energy: -150.149 flat angles C4'-P-C4' energy: -146.608 flat angles P-C4'-P energy: -89.089 tors. eta vs tors. theta energy: -150.138 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1893.597298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.597298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.195042 (E_RNA) where: Base-Base interactions energy: -1293.852 where: short stacking energy: -525.027 Base-Backbone interact. energy: 3.861 local terms energy: -611.204524 where: bonds (distance) C4'-P energy: -128.297 bonds (distance) P-C4' energy: -109.835 flat angles C4'-P-C4' energy: -140.892 flat angles P-C4'-P energy: -89.797 tors. eta vs tors. theta energy: -142.383 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1826.014824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.014824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.240127 (E_RNA) where: Base-Base interactions energy: -1239.098 where: short stacking energy: -503.708 Base-Backbone interact. energy: -1.559 local terms energy: -588.582541 where: bonds (distance) C4'-P energy: -118.998 bonds (distance) P-C4' energy: -134.898 flat angles C4'-P-C4' energy: -139.150 flat angles P-C4'-P energy: -69.225 tors. eta vs tors. theta energy: -126.311 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: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2894.686763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.686763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.345902 (E_RNA) where: Base-Base interactions energy: -2036.167 where: short stacking energy: -838.249 Base-Backbone interact. energy: -1.483 local terms energy: -858.695958 where: bonds (distance) C4'-P energy: -169.107 bonds (distance) P-C4' energy: -159.273 flat angles C4'-P-C4' energy: -184.428 flat angles P-C4'-P energy: -104.402 tors. eta vs tors. theta energy: -241.486 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2785.890761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.890761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.579938 (E_RNA) where: Base-Base interactions energy: -1926.223 where: short stacking energy: -817.008 Base-Backbone interact. energy: -3.102 local terms energy: -857.254969 where: bonds (distance) C4'-P energy: -166.690 bonds (distance) P-C4' energy: -155.482 flat angles C4'-P-C4' energy: -182.712 flat angles P-C4'-P energy: -121.454 tors. eta vs tors. theta energy: -230.917 Dist. restrs. and SS energy: 0.689 (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: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2591.654298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.654298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.057572 (E_RNA) where: Base-Base interactions energy: -1760.277 where: short stacking energy: -720.834 Base-Backbone interact. energy: 5.444 local terms energy: -839.224952 where: bonds (distance) C4'-P energy: -162.308 bonds (distance) P-C4' energy: -164.132 flat angles C4'-P-C4' energy: -179.603 flat angles P-C4'-P energy: -122.683 tors. eta vs tors. theta energy: -210.499 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: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2489.652032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.652032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.092681 (E_RNA) where: Base-Base interactions energy: -1689.249 where: short stacking energy: -723.360 Base-Backbone interact. energy: -3.400 local terms energy: -798.443877 where: bonds (distance) C4'-P energy: -131.444 bonds (distance) P-C4' energy: -162.499 flat angles C4'-P-C4' energy: -181.970 flat angles P-C4'-P energy: -118.494 tors. eta vs tors. theta energy: -204.037 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2323.303303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.303303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.745940 (E_RNA) where: Base-Base interactions energy: -1578.386 where: short stacking energy: -686.620 Base-Backbone interact. energy: -3.083 local terms energy: -744.277212 where: bonds (distance) C4'-P energy: -144.101 bonds (distance) P-C4' energy: -150.365 flat angles C4'-P-C4' energy: -161.578 flat angles P-C4'-P energy: -98.466 tors. eta vs tors. theta energy: -189.768 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -2238.691053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.691053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.596913 (E_RNA) where: Base-Base interactions energy: -1504.167 where: short stacking energy: -631.471 Base-Backbone interact. energy: -3.582 local terms energy: -732.848072 where: bonds (distance) C4'-P energy: -138.613 bonds (distance) P-C4' energy: -162.117 flat angles C4'-P-C4' energy: -157.104 flat angles P-C4'-P energy: -114.804 tors. eta vs tors. theta energy: -160.210 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -2114.209329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.209329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.998518 (E_RNA) where: Base-Base interactions energy: -1390.101 where: short stacking energy: -590.915 Base-Backbone interact. energy: -0.910 local terms energy: -724.988111 where: bonds (distance) C4'-P energy: -128.234 bonds (distance) P-C4' energy: -160.486 flat angles C4'-P-C4' energy: -169.917 flat angles P-C4'-P energy: -108.370 tors. eta vs tors. theta energy: -157.981 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -2025.120520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.120520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.498382 (E_RNA) where: Base-Base interactions energy: -1387.046 where: short stacking energy: -596.074 Base-Backbone interact. energy: -1.401 local terms energy: -640.051501 where: bonds (distance) C4'-P energy: -125.583 bonds (distance) P-C4' energy: -140.773 flat angles C4'-P-C4' energy: -134.977 flat angles P-C4'-P energy: -89.195 tors. eta vs tors. theta energy: -149.523 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1975.676524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.676524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.246718 (E_RNA) where: Base-Base interactions energy: -1315.333 where: short stacking energy: -576.998 Base-Backbone interact. energy: 3.166 local terms energy: -666.079435 where: bonds (distance) C4'-P energy: -121.650 bonds (distance) P-C4' energy: -135.985 flat angles C4'-P-C4' energy: -152.880 flat angles P-C4'-P energy: -113.373 tors. eta vs tors. theta energy: -142.191 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1832.442537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.442537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.442091 (E_RNA) where: Base-Base interactions energy: -1233.542 where: short stacking energy: -509.606 Base-Backbone interact. energy: -2.914 local terms energy: -598.986790 where: bonds (distance) C4'-P energy: -130.307 bonds (distance) P-C4' energy: -119.805 flat angles C4'-P-C4' energy: -131.007 flat angles P-C4'-P energy: -98.142 tors. eta vs tors. theta energy: -119.727 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2866.851432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.851432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.642159 (E_RNA) where: Base-Base interactions energy: -1978.422 where: short stacking energy: -839.933 Base-Backbone interact. energy: -3.786 local terms energy: -885.434085 where: bonds (distance) C4'-P energy: -167.678 bonds (distance) P-C4' energy: -164.740 flat angles C4'-P-C4' energy: -190.509 flat angles P-C4'-P energy: -125.885 tors. eta vs tors. theta energy: -236.622 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2805.790748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.790748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.572619 (E_RNA) where: Base-Base interactions energy: -1940.893 where: short stacking energy: -820.844 Base-Backbone interact. energy: -1.528 local terms energy: -864.151444 where: bonds (distance) C4'-P energy: -155.528 bonds (distance) P-C4' energy: -163.217 flat angles C4'-P-C4' energy: -188.931 flat angles P-C4'-P energy: -118.987 tors. eta vs tors. theta energy: -237.489 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2662.208006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.208006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.314039 (E_RNA) where: Base-Base interactions energy: -1847.364 where: short stacking energy: -776.485 Base-Backbone interact. energy: -4.198 local terms energy: -811.752681 where: bonds (distance) C4'-P energy: -141.685 bonds (distance) P-C4' energy: -159.352 flat angles C4'-P-C4' energy: -175.645 flat angles P-C4'-P energy: -111.885 tors. eta vs tors. theta energy: -223.186 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2481.790748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.790748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.184173 (E_RNA) where: Base-Base interactions energy: -1707.253 where: short stacking energy: -727.536 Base-Backbone interact. energy: -2.555 local terms energy: -773.376214 where: bonds (distance) C4'-P energy: -141.193 bonds (distance) P-C4' energy: -144.167 flat angles C4'-P-C4' energy: -175.805 flat angles P-C4'-P energy: -105.982 tors. eta vs tors. theta energy: -206.229 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2322.209362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.209362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.397263 (E_RNA) where: Base-Base interactions energy: -1595.303 where: short stacking energy: -681.344 Base-Backbone interact. energy: -2.560 local terms energy: -726.533474 where: bonds (distance) C4'-P energy: -148.285 bonds (distance) P-C4' energy: -151.266 flat angles C4'-P-C4' energy: -151.422 flat angles P-C4'-P energy: -98.898 tors. eta vs tors. theta energy: -176.662 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -2245.871648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.871648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.279086 (E_RNA) where: Base-Base interactions energy: -1535.563 where: short stacking energy: -692.335 Base-Backbone interact. energy: -0.963 local terms energy: -711.753019 where: bonds (distance) C4'-P energy: -133.805 bonds (distance) P-C4' energy: -131.215 flat angles C4'-P-C4' energy: -172.747 flat angles P-C4'-P energy: -94.573 tors. eta vs tors. theta energy: -179.413 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -2077.126843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.126843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.880717 (E_RNA) where: Base-Base interactions energy: -1418.900 where: short stacking energy: -592.106 Base-Backbone interact. energy: -2.521 local terms energy: -657.459726 where: bonds (distance) C4'-P energy: -137.016 bonds (distance) P-C4' energy: -136.089 flat angles C4'-P-C4' energy: -149.659 flat angles P-C4'-P energy: -84.610 tors. eta vs tors. theta energy: -150.085 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -2030.211114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.211114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.521946 (E_RNA) where: Base-Base interactions energy: -1387.674 where: short stacking energy: -587.033 Base-Backbone interact. energy: 1.004 local terms energy: -646.851936 where: bonds (distance) C4'-P energy: -115.377 bonds (distance) P-C4' energy: -130.701 flat angles C4'-P-C4' energy: -156.059 flat angles P-C4'-P energy: -106.741 tors. eta vs tors. theta energy: -137.974 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1986.116461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.116461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.191543 (E_RNA) where: Base-Base interactions energy: -1347.729 where: short stacking energy: -576.255 Base-Backbone interact. energy: -4.484 local terms energy: -636.979172 where: bonds (distance) C4'-P energy: -114.573 bonds (distance) P-C4' energy: -130.053 flat angles C4'-P-C4' energy: -131.086 flat angles P-C4'-P energy: -96.526 tors. eta vs tors. theta energy: -164.742 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: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1883.508198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.508198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.670916 (E_RNA) where: Base-Base interactions energy: -1252.142 where: short stacking energy: -510.055 Base-Backbone interact. energy: 6.969 local terms energy: -642.497301 where: bonds (distance) C4'-P energy: -146.042 bonds (distance) P-C4' energy: -114.146 flat angles C4'-P-C4' energy: -148.952 flat angles P-C4'-P energy: -105.850 tors. eta vs tors. theta energy: -127.506 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: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2873.559220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.559220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.693888 (E_RNA) where: Base-Base interactions energy: -2003.562 where: short stacking energy: -845.840 Base-Backbone interact. energy: -0.179 local terms energy: -870.953225 where: bonds (distance) C4'-P energy: -156.071 bonds (distance) P-C4' energy: -167.004 flat angles C4'-P-C4' energy: -179.762 flat angles P-C4'-P energy: -123.592 tors. eta vs tors. theta energy: -244.525 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2783.296437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.296437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.651042 (E_RNA) where: Base-Base interactions energy: -1952.014 where: short stacking energy: -798.954 Base-Backbone interact. energy: 0.811 local terms energy: -833.448563 where: bonds (distance) C4'-P energy: -151.228 bonds (distance) P-C4' energy: -159.745 flat angles C4'-P-C4' energy: -184.254 flat angles P-C4'-P energy: -109.547 tors. eta vs tors. theta energy: -228.675 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2655.087203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.087203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.389335 (E_RNA) where: Base-Base interactions energy: -1818.711 where: short stacking energy: -746.626 Base-Backbone interact. energy: -3.107 local terms energy: -834.571783 where: bonds (distance) C4'-P energy: -150.791 bonds (distance) P-C4' energy: -155.774 flat angles C4'-P-C4' energy: -182.668 flat angles P-C4'-P energy: -123.507 tors. eta vs tors. theta energy: -221.832 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2498.021940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.021940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.376506 (E_RNA) where: Base-Base interactions energy: -1700.420 where: short stacking energy: -724.352 Base-Backbone interact. energy: 5.130 local terms energy: -804.085755 where: bonds (distance) C4'-P energy: -135.665 bonds (distance) P-C4' energy: -158.267 flat angles C4'-P-C4' energy: -171.759 flat angles P-C4'-P energy: -124.098 tors. eta vs tors. theta energy: -214.297 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2352.358188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.358188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.159627 (E_RNA) where: Base-Base interactions energy: -1585.029 where: short stacking energy: -694.030 Base-Backbone interact. energy: -1.698 local terms energy: -767.432709 where: bonds (distance) C4'-P energy: -156.568 bonds (distance) P-C4' energy: -145.197 flat angles C4'-P-C4' energy: -163.383 flat angles P-C4'-P energy: -112.522 tors. eta vs tors. theta energy: -189.763 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2258.184912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.184912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.808426 (E_RNA) where: Base-Base interactions energy: -1555.837 where: short stacking energy: -645.884 Base-Backbone interact. energy: 3.220 local terms energy: -710.190948 where: bonds (distance) C4'-P energy: -130.752 bonds (distance) P-C4' energy: -143.090 flat angles C4'-P-C4' energy: -152.005 flat angles P-C4'-P energy: -118.157 tors. eta vs tors. theta energy: -166.187 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -2143.091079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.091079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.100949 (E_RNA) where: Base-Base interactions energy: -1422.383 where: short stacking energy: -577.293 Base-Backbone interact. energy: 1.053 local terms energy: -724.770835 where: bonds (distance) C4'-P energy: -150.423 bonds (distance) P-C4' energy: -146.961 flat angles C4'-P-C4' energy: -142.317 flat angles P-C4'-P energy: -119.416 tors. eta vs tors. theta energy: -165.654 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -2001.447626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.447626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.871680 (E_RNA) where: Base-Base interactions energy: -1345.280 where: short stacking energy: -589.336 Base-Backbone interact. energy: -4.712 local terms energy: -653.878914 where: bonds (distance) C4'-P energy: -135.585 bonds (distance) P-C4' energy: -126.081 flat angles C4'-P-C4' energy: -152.754 flat angles P-C4'-P energy: -90.768 tors. eta vs tors. theta energy: -148.691 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: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1913.224458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.224458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.278557 (E_RNA) where: Base-Base interactions energy: -1296.507 where: short stacking energy: -512.611 Base-Backbone interact. energy: 5.520 local terms energy: -628.292042 where: bonds (distance) C4'-P energy: -138.489 bonds (distance) P-C4' energy: -129.082 flat angles C4'-P-C4' energy: -153.680 flat angles P-C4'-P energy: -73.029 tors. eta vs tors. theta energy: -134.013 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1848.696564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.696564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.971238 (E_RNA) where: Base-Base interactions energy: -1291.788 where: short stacking energy: -513.122 Base-Backbone interact. energy: -2.729 local terms energy: -559.453628 where: bonds (distance) C4'-P energy: -113.279 bonds (distance) P-C4' energy: -132.843 flat angles C4'-P-C4' energy: -125.342 flat angles P-C4'-P energy: -71.938 tors. eta vs tors. theta energy: -116.051 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2894.579175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.579175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.461801 (E_RNA) where: Base-Base interactions energy: -2037.806 where: short stacking energy: -840.028 Base-Backbone interact. energy: -4.693 local terms energy: -853.962706 where: bonds (distance) C4'-P energy: -153.435 bonds (distance) P-C4' energy: -148.717 flat angles C4'-P-C4' energy: -193.063 flat angles P-C4'-P energy: -111.587 tors. eta vs tors. theta energy: -247.162 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: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2806.769870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.769870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.568553 (E_RNA) where: Base-Base interactions energy: -1966.447 where: short stacking energy: -806.798 Base-Backbone interact. energy: -2.068 local terms energy: -840.053193 where: bonds (distance) C4'-P energy: -154.299 bonds (distance) P-C4' energy: -150.951 flat angles C4'-P-C4' energy: -181.635 flat angles P-C4'-P energy: -121.135 tors. eta vs tors. theta energy: -232.033 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2653.772839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.772839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.550191 (E_RNA) where: Base-Base interactions energy: -1837.031 where: short stacking energy: -749.084 Base-Backbone interact. energy: 0.007 local terms energy: -818.525893 where: bonds (distance) C4'-P energy: -153.446 bonds (distance) P-C4' energy: -160.740 flat angles C4'-P-C4' energy: -169.171 flat angles P-C4'-P energy: -103.549 tors. eta vs tors. theta energy: -231.619 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2461.019144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.019144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.361087 (E_RNA) where: Base-Base interactions energy: -1679.939 where: short stacking energy: -697.618 Base-Backbone interact. energy: -0.036 local terms energy: -782.386445 where: bonds (distance) C4'-P energy: -146.132 bonds (distance) P-C4' energy: -156.109 flat angles C4'-P-C4' energy: -174.527 flat angles P-C4'-P energy: -104.113 tors. eta vs tors. theta energy: -201.506 Dist. restrs. and SS energy: 1.342 (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: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2351.641069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.641069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.396649 (E_RNA) where: Base-Base interactions energy: -1602.994 where: short stacking energy: -686.881 Base-Backbone interact. energy: 1.935 local terms energy: -753.337863 where: bonds (distance) C4'-P energy: -142.239 bonds (distance) P-C4' energy: -137.494 flat angles C4'-P-C4' energy: -168.770 flat angles P-C4'-P energy: -106.662 tors. eta vs tors. theta energy: -198.173 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -2226.985364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.985364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.788146 (E_RNA) where: Base-Base interactions energy: -1509.370 where: short stacking energy: -641.697 Base-Backbone interact. energy: 2.107 local terms energy: -722.525755 where: bonds (distance) C4'-P energy: -135.088 bonds (distance) P-C4' energy: -147.330 flat angles C4'-P-C4' energy: -175.689 flat angles P-C4'-P energy: -98.470 tors. eta vs tors. theta energy: -165.948 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -2111.251077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.251077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.567109 (E_RNA) where: Base-Base interactions energy: -1405.010 where: short stacking energy: -609.141 Base-Backbone interact. energy: -2.891 local terms energy: -705.665618 where: bonds (distance) C4'-P energy: -139.199 bonds (distance) P-C4' energy: -144.069 flat angles C4'-P-C4' energy: -171.115 flat angles P-C4'-P energy: -82.360 tors. eta vs tors. theta energy: -168.923 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -2053.227289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.227289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.228961 (E_RNA) where: Base-Base interactions energy: -1378.215 where: short stacking energy: -614.098 Base-Backbone interact. energy: -1.308 local terms energy: -676.705181 where: bonds (distance) C4'-P energy: -140.057 bonds (distance) P-C4' energy: -130.293 flat angles C4'-P-C4' energy: -156.806 flat angles P-C4'-P energy: -92.882 tors. eta vs tors. theta energy: -156.668 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1938.641982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.641982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.953524 (E_RNA) where: Base-Base interactions energy: -1311.208 where: short stacking energy: -574.960 Base-Backbone interact. energy: 3.249 local terms energy: -633.994576 where: bonds (distance) C4'-P energy: -141.971 bonds (distance) P-C4' energy: -128.019 flat angles C4'-P-C4' energy: -127.751 flat angles P-C4'-P energy: -78.830 tors. eta vs tors. theta energy: -157.424 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1831.922871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.922871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.651662 (E_RNA) where: Base-Base interactions energy: -1276.448 where: short stacking energy: -505.185 Base-Backbone interact. energy: -2.088 local terms energy: -557.115990 where: bonds (distance) C4'-P energy: -97.574 bonds (distance) P-C4' energy: -114.960 flat angles C4'-P-C4' energy: -144.947 flat angles P-C4'-P energy: -73.192 tors. eta vs tors. theta energy: -126.443 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2873.386704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.386704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.122529 (E_RNA) where: Base-Base interactions energy: -2004.812 where: short stacking energy: -812.467 Base-Backbone interact. energy: -1.860 local terms energy: -867.450688 where: bonds (distance) C4'-P energy: -166.834 bonds (distance) P-C4' energy: -160.641 flat angles C4'-P-C4' energy: -180.510 flat angles P-C4'-P energy: -116.125 tors. eta vs tors. theta energy: -243.340 Dist. restrs. and SS energy: 0.736 (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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2764.956337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.956337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.654232 (E_RNA) where: Base-Base interactions energy: -1906.685 where: short stacking energy: -806.986 Base-Backbone interact. energy: -0.405 local terms energy: -859.564349 where: bonds (distance) C4'-P energy: -165.954 bonds (distance) P-C4' energy: -154.018 flat angles C4'-P-C4' energy: -190.438 flat angles P-C4'-P energy: -129.528 tors. eta vs tors. theta energy: -219.626 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2664.282277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.282277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.713478 (E_RNA) where: Base-Base interactions energy: -1817.915 where: short stacking energy: -781.793 Base-Backbone interact. energy: -3.426 local terms energy: -844.372741 where: bonds (distance) C4'-P energy: -168.055 bonds (distance) P-C4' energy: -156.024 flat angles C4'-P-C4' energy: -176.994 flat angles P-C4'-P energy: -115.170 tors. eta vs tors. theta energy: -228.130 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2482.865250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.865250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.497191 (E_RNA) where: Base-Base interactions energy: -1721.908 where: short stacking energy: -730.357 Base-Backbone interact. energy: -0.041 local terms energy: -762.547778 where: bonds (distance) C4'-P energy: -138.436 bonds (distance) P-C4' energy: -158.088 flat angles C4'-P-C4' energy: -166.075 flat angles P-C4'-P energy: -92.481 tors. eta vs tors. theta energy: -207.467 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2357.608225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.608225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.394528 (E_RNA) where: Base-Base interactions energy: -1605.468 where: short stacking energy: -714.327 Base-Backbone interact. energy: -0.100 local terms energy: -753.826147 where: bonds (distance) C4'-P energy: -135.180 bonds (distance) P-C4' energy: -132.585 flat angles C4'-P-C4' energy: -169.909 flat angles P-C4'-P energy: -105.040 tors. eta vs tors. theta energy: -211.112 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -2207.735907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.735907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.488733 (E_RNA) where: Base-Base interactions energy: -1507.297 where: short stacking energy: -632.530 Base-Backbone interact. energy: -1.999 local terms energy: -700.192178 where: bonds (distance) C4'-P energy: -123.568 bonds (distance) P-C4' energy: -141.673 flat angles C4'-P-C4' energy: -156.039 flat angles P-C4'-P energy: -106.491 tors. eta vs tors. theta energy: -172.421 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -2173.888967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.888967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.942817 (E_RNA) where: Base-Base interactions energy: -1438.184 where: short stacking energy: -655.168 Base-Backbone interact. energy: 0.069 local terms energy: -737.828055 where: bonds (distance) C4'-P energy: -134.438 bonds (distance) P-C4' energy: -150.396 flat angles C4'-P-C4' energy: -155.346 flat angles P-C4'-P energy: -97.300 tors. eta vs tors. theta energy: -200.348 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1996.822529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.822529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.736722 (E_RNA) where: Base-Base interactions energy: -1341.385 where: short stacking energy: -535.663 Base-Backbone interact. energy: -3.411 local terms energy: -654.940873 where: bonds (distance) C4'-P energy: -118.515 bonds (distance) P-C4' energy: -127.533 flat angles C4'-P-C4' energy: -146.971 flat angles P-C4'-P energy: -109.055 tors. eta vs tors. theta energy: -152.868 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1917.879261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.879261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.024114 (E_RNA) where: Base-Base interactions energy: -1317.401 where: short stacking energy: -547.410 Base-Backbone interact. energy: 3.796 local terms energy: -606.418470 where: bonds (distance) C4'-P energy: -121.005 bonds (distance) P-C4' energy: -117.058 flat angles C4'-P-C4' energy: -155.299 flat angles P-C4'-P energy: -71.392 tors. eta vs tors. theta energy: -141.665 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: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1899.483008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.483008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.777251 (E_RNA) where: Base-Base interactions energy: -1317.727 where: short stacking energy: -550.581 Base-Backbone interact. energy: -3.030 local terms energy: -583.020486 where: bonds (distance) C4'-P energy: -109.907 bonds (distance) P-C4' energy: -120.472 flat angles C4'-P-C4' energy: -122.502 flat angles P-C4'-P energy: -81.515 tors. eta vs tors. theta energy: -148.625 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2883.107922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.107922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.207286 (E_RNA) where: Base-Base interactions energy: -2023.946 where: short stacking energy: -813.603 Base-Backbone interact. energy: -0.745 local terms energy: -860.515817 where: bonds (distance) C4'-P energy: -151.445 bonds (distance) P-C4' energy: -160.768 flat angles C4'-P-C4' energy: -176.604 flat angles P-C4'-P energy: -130.335 tors. eta vs tors. theta energy: -241.364 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2788.348819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.348819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.231726 (E_RNA) where: Base-Base interactions energy: -1961.191 where: short stacking energy: -803.462 Base-Backbone interact. energy: -2.617 local terms energy: -826.423659 where: bonds (distance) C4'-P energy: -150.522 bonds (distance) P-C4' energy: -150.035 flat angles C4'-P-C4' energy: -181.406 flat angles P-C4'-P energy: -113.885 tors. eta vs tors. theta energy: -230.575 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2643.539869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.539869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.251783 (E_RNA) where: Base-Base interactions energy: -1828.073 where: short stacking energy: -782.823 Base-Backbone interact. energy: -1.267 local terms energy: -815.911747 where: bonds (distance) C4'-P energy: -138.243 bonds (distance) P-C4' energy: -161.721 flat angles C4'-P-C4' energy: -173.047 flat angles P-C4'-P energy: -120.330 tors. eta vs tors. theta energy: -222.571 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2468.062585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.062585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.110247 (E_RNA) where: Base-Base interactions energy: -1663.783 where: short stacking energy: -697.537 Base-Backbone interact. energy: -0.294 local terms energy: -807.033308 where: bonds (distance) C4'-P energy: -148.768 bonds (distance) P-C4' energy: -154.022 flat angles C4'-P-C4' energy: -182.901 flat angles P-C4'-P energy: -113.498 tors. eta vs tors. theta energy: -207.844 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2359.115975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.115975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.212728 (E_RNA) where: Base-Base interactions energy: -1613.151 where: short stacking energy: -683.458 Base-Backbone interact. energy: -0.601 local terms energy: -747.460409 where: bonds (distance) C4'-P energy: -141.092 bonds (distance) P-C4' energy: -124.248 flat angles C4'-P-C4' energy: -160.260 flat angles P-C4'-P energy: -117.375 tors. eta vs tors. theta energy: -204.485 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: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -2268.642446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.642446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.333462 (E_RNA) where: Base-Base interactions energy: -1575.924 where: short stacking energy: -627.010 Base-Backbone interact. energy: 0.700 local terms energy: -696.109054 where: bonds (distance) C4'-P energy: -141.734 bonds (distance) P-C4' energy: -137.521 flat angles C4'-P-C4' energy: -152.730 flat angles P-C4'-P energy: -94.431 tors. eta vs tors. theta energy: -169.694 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: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -2099.228775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.228775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.764341 (E_RNA) where: Base-Base interactions energy: -1410.323 where: short stacking energy: -606.976 Base-Backbone interact. energy: -2.610 local terms energy: -689.831328 where: bonds (distance) C4'-P energy: -128.568 bonds (distance) P-C4' energy: -160.293 flat angles C4'-P-C4' energy: -147.666 flat angles P-C4'-P energy: -91.448 tors. eta vs tors. theta energy: -161.856 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: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -2060.321637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.321637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.052142 (E_RNA) where: Base-Base interactions energy: -1408.658 where: short stacking energy: -604.955 Base-Backbone interact. energy: -0.128 local terms energy: -655.265956 where: bonds (distance) C4'-P energy: -130.629 bonds (distance) P-C4' energy: -129.250 flat angles C4'-P-C4' energy: -152.448 flat angles P-C4'-P energy: -85.366 tors. eta vs tors. theta energy: -157.573 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: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1934.632374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.632374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.765519 (E_RNA) where: Base-Base interactions energy: -1310.271 where: short stacking energy: -561.967 Base-Backbone interact. energy: 0.168 local terms energy: -633.661722 where: bonds (distance) C4'-P energy: -138.825 bonds (distance) P-C4' energy: -131.341 flat angles C4'-P-C4' energy: -139.982 flat angles P-C4'-P energy: -64.989 tors. eta vs tors. theta energy: -158.523 Dist. restrs. and SS energy: 9.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1869.757948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.757948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.594420 (E_RNA) where: Base-Base interactions energy: -1264.311 where: short stacking energy: -509.017 Base-Backbone interact. energy: 6.200 local terms energy: -615.483586 where: bonds (distance) C4'-P energy: -127.376 bonds (distance) P-C4' energy: -130.553 flat angles C4'-P-C4' energy: -150.990 flat angles P-C4'-P energy: -82.121 tors. eta vs tors. theta energy: -124.442 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: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2931.102045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.102045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.297644 (E_RNA) where: Base-Base interactions energy: -2045.173 where: short stacking energy: -870.176 Base-Backbone interact. energy: 5.076 local terms energy: -892.199925 where: bonds (distance) C4'-P energy: -163.579 bonds (distance) P-C4' energy: -168.205 flat angles C4'-P-C4' energy: -183.960 flat angles P-C4'-P energy: -127.320 tors. eta vs tors. theta energy: -249.136 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2810.968595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.968595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.092276 (E_RNA) where: Base-Base interactions energy: -1953.318 where: short stacking energy: -815.050 Base-Backbone interact. energy: -2.273 local terms energy: -856.501319 where: bonds (distance) C4'-P energy: -153.196 bonds (distance) P-C4' energy: -159.325 flat angles C4'-P-C4' energy: -174.056 flat angles P-C4'-P energy: -129.386 tors. eta vs tors. theta energy: -240.538 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2643.135357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.135357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.389341 (E_RNA) where: Base-Base interactions energy: -1833.162 where: short stacking energy: -779.152 Base-Backbone interact. energy: 3.139 local terms energy: -815.366009 where: bonds (distance) C4'-P energy: -126.413 bonds (distance) P-C4' energy: -159.331 flat angles C4'-P-C4' energy: -179.197 flat angles P-C4'-P energy: -128.021 tors. eta vs tors. theta energy: -222.404 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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2441.730906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.730906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.048114 (E_RNA) where: Base-Base interactions energy: -1637.942 where: short stacking energy: -693.578 Base-Backbone interact. energy: -0.040 local terms energy: -805.065389 where: bonds (distance) C4'-P energy: -156.977 bonds (distance) P-C4' energy: -152.569 flat angles C4'-P-C4' energy: -170.760 flat angles P-C4'-P energy: -121.666 tors. eta vs tors. theta energy: -203.093 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2427.111810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.111810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.544642 (E_RNA) where: Base-Base interactions energy: -1622.687 where: short stacking energy: -695.332 Base-Backbone interact. energy: -1.302 local terms energy: -804.555071 where: bonds (distance) C4'-P energy: -153.896 bonds (distance) P-C4' energy: -155.131 flat angles C4'-P-C4' energy: -171.855 flat angles P-C4'-P energy: -111.776 tors. eta vs tors. theta energy: -211.896 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2254.580681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.580681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.779628 (E_RNA) where: Base-Base interactions energy: -1519.844 where: short stacking energy: -677.834 Base-Backbone interact. energy: -3.221 local terms energy: -733.713885 where: bonds (distance) C4'-P energy: -134.766 bonds (distance) P-C4' energy: -134.565 flat angles C4'-P-C4' energy: -173.510 flat angles P-C4'-P energy: -104.245 tors. eta vs tors. theta energy: -186.629 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: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -2105.292348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.292348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.967821 (E_RNA) where: Base-Base interactions energy: -1437.741 where: short stacking energy: -629.589 Base-Backbone interact. energy: 2.113 local terms energy: -671.339713 where: bonds (distance) C4'-P energy: -133.865 bonds (distance) P-C4' energy: -115.183 flat angles C4'-P-C4' energy: -158.256 flat angles P-C4'-P energy: -94.240 tors. eta vs tors. theta energy: -169.796 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -2020.878033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.878033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.976247 (E_RNA) where: Base-Base interactions energy: -1363.958 where: short stacking energy: -572.028 Base-Backbone interact. energy: 1.534 local terms energy: -662.552001 where: bonds (distance) C4'-P energy: -119.376 bonds (distance) P-C4' energy: -127.427 flat angles C4'-P-C4' energy: -147.594 flat angles P-C4'-P energy: -109.067 tors. eta vs tors. theta energy: -159.088 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: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1974.609249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.609249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.958265 (E_RNA) where: Base-Base interactions energy: -1340.387 where: short stacking energy: -568.498 Base-Backbone interact. energy: -3.066 local terms energy: -635.505168 where: bonds (distance) C4'-P energy: -137.518 bonds (distance) P-C4' energy: -110.552 flat angles C4'-P-C4' energy: -150.655 flat angles P-C4'-P energy: -92.441 tors. eta vs tors. theta energy: -144.338 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1883.754598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.754598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.790570 (E_RNA) where: Base-Base interactions energy: -1284.189 where: short stacking energy: -527.414 Base-Backbone interact. energy: 0.298 local terms energy: -603.900418 where: bonds (distance) C4'-P energy: -133.270 bonds (distance) P-C4' energy: -133.436 flat angles C4'-P-C4' energy: -116.636 flat angles P-C4'-P energy: -86.076 tors. eta vs tors. theta energy: -134.481 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: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2924.003500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.003500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.504452 (E_RNA) where: Base-Base interactions energy: -2037.507 where: short stacking energy: -857.014 Base-Backbone interact. energy: -5.179 local terms energy: -882.818832 where: bonds (distance) C4'-P energy: -166.195 bonds (distance) P-C4' energy: -156.349 flat angles C4'-P-C4' energy: -191.577 flat angles P-C4'-P energy: -120.420 tors. eta vs tors. theta energy: -248.277 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2796.059696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.059696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.266980 (E_RNA) where: Base-Base interactions energy: -1952.492 where: short stacking energy: -819.593 Base-Backbone interact. energy: -0.466 local terms energy: -844.309545 where: bonds (distance) C4'-P energy: -147.168 bonds (distance) P-C4' energy: -155.377 flat angles C4'-P-C4' energy: -186.776 flat angles P-C4'-P energy: -116.756 tors. eta vs tors. theta energy: -238.233 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2668.075515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.075515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.318239 (E_RNA) where: Base-Base interactions energy: -1841.324 where: short stacking energy: -769.010 Base-Backbone interact. energy: 0.698 local terms energy: -828.691649 where: bonds (distance) C4'-P energy: -139.492 bonds (distance) P-C4' energy: -156.625 flat angles C4'-P-C4' energy: -185.525 flat angles P-C4'-P energy: -117.507 tors. eta vs tors. theta energy: -229.544 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2495.170071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.170071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.349222 (E_RNA) where: Base-Base interactions energy: -1703.920 where: short stacking energy: -729.594 Base-Backbone interact. energy: -3.306 local terms energy: -791.123238 where: bonds (distance) C4'-P energy: -147.048 bonds (distance) P-C4' energy: -142.955 flat angles C4'-P-C4' energy: -176.142 flat angles P-C4'-P energy: -118.572 tors. eta vs tors. theta energy: -206.406 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -2387.164509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.164509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.443526 (E_RNA) where: Base-Base interactions energy: -1635.943 where: short stacking energy: -691.070 Base-Backbone interact. energy: -3.404 local terms energy: -749.096131 where: bonds (distance) C4'-P energy: -150.866 bonds (distance) P-C4' energy: -151.633 flat angles C4'-P-C4' energy: -157.003 flat angles P-C4'-P energy: -100.018 tors. eta vs tors. theta energy: -189.576 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2260.541372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.541372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.595727 (E_RNA) where: Base-Base interactions energy: -1539.297 where: short stacking energy: -697.179 Base-Backbone interact. energy: -4.282 local terms energy: -719.016904 where: bonds (distance) C4'-P energy: -126.387 bonds (distance) P-C4' energy: -143.810 flat angles C4'-P-C4' energy: -153.437 flat angles P-C4'-P energy: -105.364 tors. eta vs tors. theta energy: -190.019 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -2111.629010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.629010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.740737 (E_RNA) where: Base-Base interactions energy: -1412.140 where: short stacking energy: -613.456 Base-Backbone interact. energy: -0.516 local terms energy: -702.085387 where: bonds (distance) C4'-P energy: -139.686 bonds (distance) P-C4' energy: -142.040 flat angles C4'-P-C4' energy: -169.751 flat angles P-C4'-P energy: -80.941 tors. eta vs tors. theta energy: -169.668 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: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -2029.216931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.216931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.955927 (E_RNA) where: Base-Base interactions energy: -1387.587 where: short stacking energy: -561.478 Base-Backbone interact. energy: 3.274 local terms energy: -646.642252 where: bonds (distance) C4'-P energy: -130.166 bonds (distance) P-C4' energy: -145.928 flat angles C4'-P-C4' energy: -117.005 flat angles P-C4'-P energy: -94.452 tors. eta vs tors. theta energy: -159.092 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: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1922.659001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.659001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.432610 (E_RNA) where: Base-Base interactions energy: -1298.804 where: short stacking energy: -531.507 Base-Backbone interact. energy: -2.792 local terms energy: -623.836541 where: bonds (distance) C4'-P energy: -120.497 bonds (distance) P-C4' energy: -139.175 flat angles C4'-P-C4' energy: -129.377 flat angles P-C4'-P energy: -99.391 tors. eta vs tors. theta energy: -135.397 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1890.569999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.569999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.350437 (E_RNA) where: Base-Base interactions energy: -1298.082 where: short stacking energy: -541.785 Base-Backbone interact. energy: 1.781 local terms energy: -597.049974 where: bonds (distance) C4'-P energy: -120.699 bonds (distance) P-C4' energy: -133.059 flat angles C4'-P-C4' energy: -119.101 flat angles P-C4'-P energy: -81.801 tors. eta vs tors. theta energy: -142.390 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2909.769396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.769396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.654367 (E_RNA) where: Base-Base interactions energy: -2043.278 where: short stacking energy: -849.674 Base-Backbone interact. energy: -2.710 local terms energy: -864.665990 where: bonds (distance) C4'-P energy: -151.104 bonds (distance) P-C4' energy: -158.366 flat angles C4'-P-C4' energy: -186.985 flat angles P-C4'-P energy: -125.908 tors. eta vs tors. theta energy: -242.304 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2781.085562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.085562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.152458 (E_RNA) where: Base-Base interactions energy: -1927.215 where: short stacking energy: -827.216 Base-Backbone interact. energy: -1.890 local terms energy: -854.047635 where: bonds (distance) C4'-P energy: -145.481 bonds (distance) P-C4' energy: -169.218 flat angles C4'-P-C4' energy: -179.109 flat angles P-C4'-P energy: -124.455 tors. eta vs tors. theta energy: -235.785 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2669.514319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.514319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.466854 (E_RNA) where: Base-Base interactions energy: -1867.235 where: short stacking energy: -796.320 Base-Backbone interact. energy: -1.193 local terms energy: -802.038746 where: bonds (distance) C4'-P energy: -156.623 bonds (distance) P-C4' energy: -143.258 flat angles C4'-P-C4' energy: -172.845 flat angles P-C4'-P energy: -100.055 tors. eta vs tors. theta energy: -229.258 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2521.051631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.051631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.993085 (E_RNA) where: Base-Base interactions energy: -1714.905 where: short stacking energy: -731.703 Base-Backbone interact. energy: 5.336 local terms energy: -815.424571 where: bonds (distance) C4'-P energy: -155.098 bonds (distance) P-C4' energy: -154.476 flat angles C4'-P-C4' energy: -169.774 flat angles P-C4'-P energy: -119.273 tors. eta vs tors. theta energy: -216.803 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: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -2399.825163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.825163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.362822 (E_RNA) where: Base-Base interactions energy: -1616.959 where: short stacking energy: -697.738 Base-Backbone interact. energy: -0.793 local terms energy: -783.610553 where: bonds (distance) C4'-P energy: -146.861 bonds (distance) P-C4' energy: -156.149 flat angles C4'-P-C4' energy: -177.012 flat angles P-C4'-P energy: -100.228 tors. eta vs tors. theta energy: -203.361 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2188.294379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.294379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.957841 (E_RNA) where: Base-Base interactions energy: -1500.753 where: short stacking energy: -651.737 Base-Backbone interact. energy: -3.625 local terms energy: -685.579239 where: bonds (distance) C4'-P energy: -148.642 bonds (distance) P-C4' energy: -134.203 flat angles C4'-P-C4' energy: -152.036 flat angles P-C4'-P energy: -90.012 tors. eta vs tors. theta energy: -160.686 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -2082.914887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.914887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.810267 (E_RNA) where: Base-Base interactions energy: -1370.242 where: short stacking energy: -606.234 Base-Backbone interact. energy: -4.242 local terms energy: -711.326902 where: bonds (distance) C4'-P energy: -137.586 bonds (distance) P-C4' energy: -143.791 flat angles C4'-P-C4' energy: -151.081 flat angles P-C4'-P energy: -104.258 tors. eta vs tors. theta energy: -174.611 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: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -2042.200528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.200528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.812000 (E_RNA) where: Base-Base interactions energy: -1402.830 where: short stacking energy: -570.742 Base-Backbone interact. energy: -1.546 local terms energy: -641.436911 where: bonds (distance) C4'-P energy: -121.205 bonds (distance) P-C4' energy: -121.269 flat angles C4'-P-C4' energy: -158.429 flat angles P-C4'-P energy: -98.671 tors. eta vs tors. theta energy: -141.863 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1956.689955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.689955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.538564 (E_RNA) where: Base-Base interactions energy: -1330.266 where: short stacking energy: -564.709 Base-Backbone interact. energy: -2.310 local terms energy: -633.963424 where: bonds (distance) C4'-P energy: -115.553 bonds (distance) P-C4' energy: -136.497 flat angles C4'-P-C4' energy: -140.004 flat angles P-C4'-P energy: -91.897 tors. eta vs tors. theta energy: -150.013 Dist. restrs. and SS energy: 9.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1917.867873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.867873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.425928 (E_RNA) where: Base-Base interactions energy: -1299.977 where: short stacking energy: -534.652 Base-Backbone interact. energy: -0.237 local terms energy: -620.211134 where: bonds (distance) C4'-P energy: -122.788 bonds (distance) P-C4' energy: -148.329 flat angles C4'-P-C4' energy: -136.037 flat angles P-C4'-P energy: -80.199 tors. eta vs tors. theta energy: -132.858 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2897.347085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.347085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.994095 (E_RNA) where: Base-Base interactions energy: -2011.390 where: short stacking energy: -840.144 Base-Backbone interact. energy: -5.712 local terms energy: -881.892903 where: bonds (distance) C4'-P energy: -156.496 bonds (distance) P-C4' energy: -160.840 flat angles C4'-P-C4' energy: -187.711 flat angles P-C4'-P energy: -128.284 tors. eta vs tors. theta energy: -248.562 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2799.435086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.435086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.535867 (E_RNA) where: Base-Base interactions energy: -1945.860 where: short stacking energy: -834.806 Base-Backbone interact. energy: 2.520 local terms energy: -857.196162 where: bonds (distance) C4'-P energy: -127.324 bonds (distance) P-C4' energy: -163.316 flat angles C4'-P-C4' energy: -191.786 flat angles P-C4'-P energy: -129.961 tors. eta vs tors. theta energy: -244.808 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2682.230734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.230734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.398972 (E_RNA) where: Base-Base interactions energy: -1802.939 where: short stacking energy: -795.632 Base-Backbone interact. energy: -3.787 local terms energy: -876.673009 where: bonds (distance) C4'-P energy: -158.729 bonds (distance) P-C4' energy: -175.743 flat angles C4'-P-C4' energy: -173.617 flat angles P-C4'-P energy: -128.082 tors. eta vs tors. theta energy: -240.502 Dist. restrs. and SS energy: 1.168 (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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2507.461977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.461977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.876015 (E_RNA) where: Base-Base interactions energy: -1713.780 where: short stacking energy: -703.019 Base-Backbone interact. energy: -3.257 local terms energy: -792.838293 where: bonds (distance) C4'-P energy: -151.746 bonds (distance) P-C4' energy: -165.555 flat angles C4'-P-C4' energy: -177.194 flat angles P-C4'-P energy: -103.129 tors. eta vs tors. theta energy: -195.213 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2398.948746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.948746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.751064 (E_RNA) where: Base-Base interactions energy: -1645.329 where: short stacking energy: -717.215 Base-Backbone interact. energy: 5.302 local terms energy: -761.724364 where: bonds (distance) C4'-P energy: -137.513 bonds (distance) P-C4' energy: -137.767 flat angles C4'-P-C4' energy: -167.571 flat angles P-C4'-P energy: -102.360 tors. eta vs tors. theta energy: -216.513 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -2200.088826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.088826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.089582 (E_RNA) where: Base-Base interactions energy: -1500.185 where: short stacking energy: -620.112 Base-Backbone interact. energy: -2.101 local terms energy: -699.803719 where: bonds (distance) C4'-P energy: -136.105 bonds (distance) P-C4' energy: -147.595 flat angles C4'-P-C4' energy: -149.764 flat angles P-C4'-P energy: -107.778 tors. eta vs tors. theta energy: -158.561 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -2108.957311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.957311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.565979 (E_RNA) where: Base-Base interactions energy: -1433.173 where: short stacking energy: -645.709 Base-Backbone interact. energy: -4.660 local terms energy: -674.733404 where: bonds (distance) C4'-P energy: -130.592 bonds (distance) P-C4' energy: -130.800 flat angles C4'-P-C4' energy: -155.757 flat angles P-C4'-P energy: -82.161 tors. eta vs tors. theta energy: -175.424 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -2041.200625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.200625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.271873 (E_RNA) where: Base-Base interactions energy: -1360.577 where: short stacking energy: -583.518 Base-Backbone interact. energy: -4.463 local terms energy: -678.231479 where: bonds (distance) C4'-P energy: -142.289 bonds (distance) P-C4' energy: -140.973 flat angles C4'-P-C4' energy: -133.116 flat angles P-C4'-P energy: -112.789 tors. eta vs tors. theta energy: -149.064 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1908.379349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.379349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.285567 (E_RNA) where: Base-Base interactions energy: -1290.625 where: short stacking energy: -559.245 Base-Backbone interact. energy: -0.992 local terms energy: -621.668285 where: bonds (distance) C4'-P energy: -129.206 bonds (distance) P-C4' energy: -121.782 flat angles C4'-P-C4' energy: -147.143 flat angles P-C4'-P energy: -81.576 tors. eta vs tors. theta energy: -141.962 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: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1906.724830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.724830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.245887 (E_RNA) where: Base-Base interactions energy: -1315.873 where: short stacking energy: -543.855 Base-Backbone interact. energy: -2.531 local terms energy: -590.842135 where: bonds (distance) C4'-P energy: -126.898 bonds (distance) P-C4' energy: -127.751 flat angles C4'-P-C4' energy: -133.567 flat angles P-C4'-P energy: -62.376 tors. eta vs tors. theta energy: -140.249 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2913.698295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.698295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.873910 (E_RNA) where: Base-Base interactions energy: -2007.215 where: short stacking energy: -858.880 Base-Backbone interact. energy: -6.262 local terms energy: -902.397521 where: bonds (distance) C4'-P energy: -166.989 bonds (distance) P-C4' energy: -176.530 flat angles C4'-P-C4' energy: -186.001 flat angles P-C4'-P energy: -117.120 tors. eta vs tors. theta energy: -255.757 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2777.981224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.981224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.236300 (E_RNA) where: Base-Base interactions energy: -1931.185 where: short stacking energy: -790.818 Base-Backbone interact. energy: 0.088 local terms energy: -848.139350 where: bonds (distance) C4'-P energy: -163.954 bonds (distance) P-C4' energy: -162.953 flat angles C4'-P-C4' energy: -172.611 flat angles P-C4'-P energy: -120.274 tors. eta vs tors. theta energy: -228.347 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2671.858499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.858499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.569420 (E_RNA) where: Base-Base interactions energy: -1825.800 where: short stacking energy: -755.425 Base-Backbone interact. energy: -1.295 local terms energy: -846.473887 where: bonds (distance) C4'-P energy: -155.411 bonds (distance) P-C4' energy: -162.612 flat angles C4'-P-C4' energy: -186.901 flat angles P-C4'-P energy: -115.913 tors. eta vs tors. theta energy: -225.636 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2513.831875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.831875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.787890 (E_RNA) where: Base-Base interactions energy: -1728.495 where: short stacking energy: -732.896 Base-Backbone interact. energy: 0.567 local terms energy: -789.859503 where: bonds (distance) C4'-P energy: -146.416 bonds (distance) P-C4' energy: -150.095 flat angles C4'-P-C4' energy: -172.296 flat angles P-C4'-P energy: -110.851 tors. eta vs tors. theta energy: -210.202 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2413.746827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.746827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.144159 (E_RNA) where: Base-Base interactions energy: -1631.316 where: short stacking energy: -717.280 Base-Backbone interact. energy: 0.494 local terms energy: -785.322591 where: bonds (distance) C4'-P energy: -149.328 bonds (distance) P-C4' energy: -140.339 flat angles C4'-P-C4' energy: -170.828 flat angles P-C4'-P energy: -108.513 tors. eta vs tors. theta energy: -216.316 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: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2243.626091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.626091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.624284 (E_RNA) where: Base-Base interactions energy: -1493.889 where: short stacking energy: -627.610 Base-Backbone interact. energy: 3.198 local terms energy: -756.933294 where: bonds (distance) C4'-P energy: -151.156 bonds (distance) P-C4' energy: -148.111 flat angles C4'-P-C4' energy: -172.616 flat angles P-C4'-P energy: -104.543 tors. eta vs tors. theta energy: -180.507 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -2113.197173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.197173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.041872 (E_RNA) where: Base-Base interactions energy: -1398.791 where: short stacking energy: -596.685 Base-Backbone interact. energy: 1.485 local terms energy: -718.735710 where: bonds (distance) C4'-P energy: -148.753 bonds (distance) P-C4' energy: -154.518 flat angles C4'-P-C4' energy: -164.492 flat angles P-C4'-P energy: -91.792 tors. eta vs tors. theta energy: -159.180 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: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -2016.986258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.986258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.347933 (E_RNA) where: Base-Base interactions energy: -1356.546 where: short stacking energy: -587.765 Base-Backbone interact. energy: 2.358 local terms energy: -665.159636 where: bonds (distance) C4'-P energy: -125.073 bonds (distance) P-C4' energy: -146.628 flat angles C4'-P-C4' energy: -149.479 flat angles P-C4'-P energy: -107.220 tors. eta vs tors. theta energy: -136.761 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: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1927.524883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.524883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.635147 (E_RNA) where: Base-Base interactions energy: -1289.752 where: short stacking energy: -543.894 Base-Backbone interact. energy: -3.425 local terms energy: -639.458982 where: bonds (distance) C4'-P energy: -123.930 bonds (distance) P-C4' energy: -112.949 flat angles C4'-P-C4' energy: -138.148 flat angles P-C4'-P energy: -99.451 tors. eta vs tors. theta energy: -164.981 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: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1854.295420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.295420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.331982 (E_RNA) where: Base-Base interactions energy: -1249.978 where: short stacking energy: -500.172 Base-Backbone interact. energy: 1.791 local terms energy: -608.145043 where: bonds (distance) C4'-P energy: -114.613 bonds (distance) P-C4' energy: -108.333 flat angles C4'-P-C4' energy: -155.630 flat angles P-C4'-P energy: -87.326 tors. eta vs tors. theta energy: -142.242 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: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2907.400892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.400892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.873626 (E_RNA) where: Base-Base interactions energy: -2038.372 where: short stacking energy: -853.391 Base-Backbone interact. energy: -2.605 local terms energy: -868.896452 where: bonds (distance) C4'-P energy: -151.310 bonds (distance) P-C4' energy: -168.841 flat angles C4'-P-C4' energy: -191.019 flat angles P-C4'-P energy: -114.838 tors. eta vs tors. theta energy: -242.889 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2806.536922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.536922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.317863 (E_RNA) where: Base-Base interactions energy: -1963.700 where: short stacking energy: -822.004 Base-Backbone interact. energy: -3.229 local terms energy: -841.388936 where: bonds (distance) C4'-P energy: -153.859 bonds (distance) P-C4' energy: -152.149 flat angles C4'-P-C4' energy: -180.478 flat angles P-C4'-P energy: -119.366 tors. eta vs tors. theta energy: -235.538 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2687.830533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.830533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.072017 (E_RNA) where: Base-Base interactions energy: -1843.769 where: short stacking energy: -784.791 Base-Backbone interact. energy: -1.590 local terms energy: -843.713066 where: bonds (distance) C4'-P energy: -155.503 bonds (distance) P-C4' energy: -165.076 flat angles C4'-P-C4' energy: -165.967 flat angles P-C4'-P energy: -128.877 tors. eta vs tors. theta energy: -228.288 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2473.083339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.083339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.909429 (E_RNA) where: Base-Base interactions energy: -1693.760 where: short stacking energy: -713.577 Base-Backbone interact. energy: -1.265 local terms energy: -779.883704 where: bonds (distance) C4'-P energy: -153.623 bonds (distance) P-C4' energy: -150.712 flat angles C4'-P-C4' energy: -166.007 flat angles P-C4'-P energy: -111.331 tors. eta vs tors. theta energy: -198.211 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: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2399.737486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.737486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.480868 (E_RNA) where: Base-Base interactions energy: -1628.246 where: short stacking energy: -697.601 Base-Backbone interact. energy: -2.674 local terms energy: -771.561252 where: bonds (distance) C4'-P energy: -139.058 bonds (distance) P-C4' energy: -145.220 flat angles C4'-P-C4' energy: -169.526 flat angles P-C4'-P energy: -108.515 tors. eta vs tors. theta energy: -209.243 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -2259.586166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.586166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.227339 (E_RNA) where: Base-Base interactions energy: -1541.750 where: short stacking energy: -654.947 Base-Backbone interact. energy: -2.671 local terms energy: -717.806332 where: bonds (distance) C4'-P energy: -128.932 bonds (distance) P-C4' energy: -145.299 flat angles C4'-P-C4' energy: -159.560 flat angles P-C4'-P energy: -105.075 tors. eta vs tors. theta energy: -178.941 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -2120.456975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.456975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.364835 (E_RNA) where: Base-Base interactions energy: -1398.537 where: short stacking energy: -592.386 Base-Backbone interact. energy: -0.976 local terms energy: -722.852205 where: bonds (distance) C4'-P energy: -137.522 bonds (distance) P-C4' energy: -152.288 flat angles C4'-P-C4' energy: -163.955 flat angles P-C4'-P energy: -101.248 tors. eta vs tors. theta energy: -167.839 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1980.448720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.448720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.639266 (E_RNA) where: Base-Base interactions energy: -1349.368 where: short stacking energy: -584.034 Base-Backbone interact. energy: 4.566 local terms energy: -637.836379 where: bonds (distance) C4'-P energy: -129.335 bonds (distance) P-C4' energy: -139.622 flat angles C4'-P-C4' energy: -151.605 flat angles P-C4'-P energy: -83.154 tors. eta vs tors. theta energy: -134.121 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1957.910175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.910175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.794802 (E_RNA) where: Base-Base interactions energy: -1311.094 where: short stacking energy: -554.125 Base-Backbone interact. energy: -0.932 local terms energy: -648.768355 where: bonds (distance) C4'-P energy: -135.639 bonds (distance) P-C4' energy: -127.603 flat angles C4'-P-C4' energy: -138.796 flat angles P-C4'-P energy: -101.988 tors. eta vs tors. theta energy: -144.742 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1850.394095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.394095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.519956 (E_RNA) where: Base-Base interactions energy: -1263.505 where: short stacking energy: -514.675 Base-Backbone interact. energy: -2.709 local terms energy: -587.306744 where: bonds (distance) C4'-P energy: -113.552 bonds (distance) P-C4' energy: -133.670 flat angles C4'-P-C4' energy: -131.872 flat angles P-C4'-P energy: -86.427 tors. eta vs tors. theta energy: -121.785 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2942.513211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.513211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.076338 (E_RNA) where: Base-Base interactions energy: -2045.025 where: short stacking energy: -868.285 Base-Backbone interact. energy: -2.389 local terms energy: -896.663125 where: bonds (distance) C4'-P energy: -168.571 bonds (distance) P-C4' energy: -174.712 flat angles C4'-P-C4' energy: -189.007 flat angles P-C4'-P energy: -117.172 tors. eta vs tors. theta energy: -247.202 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2752.791953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.791953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.944630 (E_RNA) where: Base-Base interactions energy: -1914.597 where: short stacking energy: -796.560 Base-Backbone interact. energy: -4.621 local terms energy: -834.726615 where: bonds (distance) C4'-P energy: -146.827 bonds (distance) P-C4' energy: -161.762 flat angles C4'-P-C4' energy: -177.029 flat angles P-C4'-P energy: -117.046 tors. eta vs tors. theta energy: -232.063 Dist. restrs. and SS energy: 1.153 (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: 180 Temperature: 1.000000 Total energy: -2689.615530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.615530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.969431 (E_RNA) where: Base-Base interactions energy: -1854.796 where: short stacking energy: -773.985 Base-Backbone interact. energy: -2.314 local terms energy: -833.859499 where: bonds (distance) C4'-P energy: -155.197 bonds (distance) P-C4' energy: -153.691 flat angles C4'-P-C4' energy: -175.935 flat angles P-C4'-P energy: -116.562 tors. eta vs tors. theta energy: -232.475 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2491.658999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.658999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.045780 (E_RNA) where: Base-Base interactions energy: -1704.230 where: short stacking energy: -693.450 Base-Backbone interact. energy: -3.695 local terms energy: -787.120071 where: bonds (distance) C4'-P energy: -149.831 bonds (distance) P-C4' energy: -149.606 flat angles C4'-P-C4' energy: -168.958 flat angles P-C4'-P energy: -118.173 tors. eta vs tors. theta energy: -200.552 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2392.539549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.539549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.172396 (E_RNA) where: Base-Base interactions energy: -1646.879 where: short stacking energy: -699.857 Base-Backbone interact. energy: -3.396 local terms energy: -743.898257 where: bonds (distance) C4'-P energy: -141.023 bonds (distance) P-C4' energy: -126.473 flat angles C4'-P-C4' energy: -152.359 flat angles P-C4'-P energy: -124.797 tors. eta vs tors. theta energy: -199.247 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2276.243426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.243426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.667617 (E_RNA) where: Base-Base interactions energy: -1561.827 where: short stacking energy: -633.394 Base-Backbone interact. energy: 3.219 local terms energy: -719.059638 where: bonds (distance) C4'-P energy: -150.633 bonds (distance) P-C4' energy: -146.111 flat angles C4'-P-C4' energy: -147.196 flat angles P-C4'-P energy: -98.326 tors. eta vs tors. theta energy: -176.793 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -2083.168091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.168091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.713409 (E_RNA) where: Base-Base interactions energy: -1411.526 where: short stacking energy: -597.879 Base-Backbone interact. energy: 4.452 local terms energy: -678.639805 where: bonds (distance) C4'-P energy: -123.689 bonds (distance) P-C4' energy: -153.823 flat angles C4'-P-C4' energy: -151.744 flat angles P-C4'-P energy: -85.544 tors. eta vs tors. theta energy: -163.840 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -2027.905078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.905078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.733213 (E_RNA) where: Base-Base interactions energy: -1386.666 where: short stacking energy: -605.035 Base-Backbone interact. energy: -0.337 local terms energy: -642.730284 where: bonds (distance) C4'-P energy: -109.387 bonds (distance) P-C4' energy: -123.536 flat angles C4'-P-C4' energy: -151.682 flat angles P-C4'-P energy: -90.242 tors. eta vs tors. theta energy: -167.884 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1948.083308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.083308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.932354 (E_RNA) where: Base-Base interactions energy: -1316.246 where: short stacking energy: -593.900 Base-Backbone interact. energy: 1.546 local terms energy: -637.232366 where: bonds (distance) C4'-P energy: -124.427 bonds (distance) P-C4' energy: -113.130 flat angles C4'-P-C4' energy: -156.204 flat angles P-C4'-P energy: -79.659 tors. eta vs tors. theta energy: -163.812 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: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1855.269932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.269932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.214689 (E_RNA) where: Base-Base interactions energy: -1264.381 where: short stacking energy: -534.328 Base-Backbone interact. energy: -1.341 local terms energy: -593.492021 where: bonds (distance) C4'-P energy: -124.312 bonds (distance) P-C4' energy: -126.432 flat angles C4'-P-C4' energy: -130.574 flat angles P-C4'-P energy: -85.082 tors. eta vs tors. theta energy: -127.093 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: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2941.590965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.590965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.936521 (E_RNA) where: Base-Base interactions energy: -2032.400 where: short stacking energy: -854.249 Base-Backbone interact. energy: -3.840 local terms energy: -907.696042 where: bonds (distance) C4'-P energy: -163.702 bonds (distance) P-C4' energy: -161.259 flat angles C4'-P-C4' energy: -195.169 flat angles P-C4'-P energy: -124.238 tors. eta vs tors. theta energy: -263.328 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2779.413869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.413869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.397813 (E_RNA) where: Base-Base interactions energy: -1930.392 where: short stacking energy: -771.502 Base-Backbone interact. energy: 7.675 local terms energy: -857.680602 where: bonds (distance) C4'-P energy: -153.853 bonds (distance) P-C4' energy: -162.030 flat angles C4'-P-C4' energy: -188.324 flat angles P-C4'-P energy: -129.634 tors. eta vs tors. theta energy: -223.840 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2657.221907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.221907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.826135 (E_RNA) where: Base-Base interactions energy: -1843.606 where: short stacking energy: -789.284 Base-Backbone interact. energy: -3.218 local terms energy: -812.001686 where: bonds (distance) C4'-P energy: -148.614 bonds (distance) P-C4' energy: -150.319 flat angles C4'-P-C4' energy: -180.221 flat angles P-C4'-P energy: -102.230 tors. eta vs tors. theta energy: -230.618 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2473.549110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.549110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.293713 (E_RNA) where: Base-Base interactions energy: -1703.071 where: short stacking energy: -725.534 Base-Backbone interact. energy: 5.482 local terms energy: -777.704975 where: bonds (distance) C4'-P energy: -159.737 bonds (distance) P-C4' energy: -150.273 flat angles C4'-P-C4' energy: -166.576 flat angles P-C4'-P energy: -108.998 tors. eta vs tors. theta energy: -192.120 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -2368.321486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.321486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.687369 (E_RNA) where: Base-Base interactions energy: -1617.080 where: short stacking energy: -713.122 Base-Backbone interact. energy: 5.202 local terms energy: -758.810058 where: bonds (distance) C4'-P energy: -128.608 bonds (distance) P-C4' energy: -138.470 flat angles C4'-P-C4' energy: -177.217 flat angles P-C4'-P energy: -108.351 tors. eta vs tors. theta energy: -206.163 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2270.328834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.328834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.615845 (E_RNA) where: Base-Base interactions energy: -1550.158 where: short stacking energy: -665.244 Base-Backbone interact. energy: 0.199 local terms energy: -722.656683 where: bonds (distance) C4'-P energy: -117.686 bonds (distance) P-C4' energy: -166.116 flat angles C4'-P-C4' energy: -155.592 flat angles P-C4'-P energy: -96.620 tors. eta vs tors. theta energy: -186.642 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: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -2071.220141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.220141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.445059 (E_RNA) where: Base-Base interactions energy: -1402.534 where: short stacking energy: -613.534 Base-Backbone interact. energy: 3.600 local terms energy: -675.511606 where: bonds (distance) C4'-P energy: -146.932 bonds (distance) P-C4' energy: -134.258 flat angles C4'-P-C4' energy: -144.478 flat angles P-C4'-P energy: -96.502 tors. eta vs tors. theta energy: -153.342 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: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -2000.722459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.722459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.479841 (E_RNA) where: Base-Base interactions energy: -1340.264 where: short stacking energy: -578.393 Base-Backbone interact. energy: 1.931 local terms energy: -665.147704 where: bonds (distance) C4'-P energy: -130.489 bonds (distance) P-C4' energy: -136.744 flat angles C4'-P-C4' energy: -148.975 flat angles P-C4'-P energy: -110.691 tors. eta vs tors. theta energy: -138.249 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1924.451802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.451802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.993766 (E_RNA) where: Base-Base interactions energy: -1301.602 where: short stacking energy: -531.634 Base-Backbone interact. energy: 3.641 local terms energy: -629.032456 where: bonds (distance) C4'-P energy: -134.986 bonds (distance) P-C4' energy: -137.375 flat angles C4'-P-C4' energy: -131.322 flat angles P-C4'-P energy: -80.998 tors. eta vs tors. theta energy: -144.351 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: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1861.213312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.213312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.087196 (E_RNA) where: Base-Base interactions energy: -1265.888 where: short stacking energy: -513.708 Base-Backbone interact. energy: 0.485 local terms energy: -597.684322 where: bonds (distance) C4'-P energy: -108.299 bonds (distance) P-C4' energy: -108.351 flat angles C4'-P-C4' energy: -142.619 flat angles P-C4'-P energy: -104.358 tors. eta vs tors. theta energy: -134.057 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: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2904.179661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.179661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.139513 (E_RNA) where: Base-Base interactions energy: -1984.751 where: short stacking energy: -842.746 Base-Backbone interact. energy: -2.701 local terms energy: -919.687253 where: bonds (distance) C4'-P energy: -169.168 bonds (distance) P-C4' energy: -175.479 flat angles C4'-P-C4' energy: -184.881 flat angles P-C4'-P energy: -140.566 tors. eta vs tors. theta energy: -249.593 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2766.357127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.357127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.939276 (E_RNA) where: Base-Base interactions energy: -1908.353 where: short stacking energy: -797.576 Base-Backbone interact. energy: -2.167 local terms energy: -859.419350 where: bonds (distance) C4'-P energy: -159.087 bonds (distance) P-C4' energy: -158.250 flat angles C4'-P-C4' energy: -190.095 flat angles P-C4'-P energy: -128.383 tors. eta vs tors. theta energy: -223.604 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: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2663.682887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.682887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.969929 (E_RNA) where: Base-Base interactions energy: -1839.492 where: short stacking energy: -767.629 Base-Backbone interact. energy: -3.303 local terms energy: -822.175070 where: bonds (distance) C4'-P energy: -144.093 bonds (distance) P-C4' energy: -161.970 flat angles C4'-P-C4' energy: -181.169 flat angles P-C4'-P energy: -121.878 tors. eta vs tors. theta energy: -213.066 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2475.569319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.569319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.283033 (E_RNA) where: Base-Base interactions energy: -1690.732 where: short stacking energy: -719.507 Base-Backbone interact. energy: 2.233 local terms energy: -788.784214 where: bonds (distance) C4'-P energy: -139.567 bonds (distance) P-C4' energy: -155.101 flat angles C4'-P-C4' energy: -179.386 flat angles P-C4'-P energy: -99.086 tors. eta vs tors. theta energy: -215.644 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2391.966421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.966421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.645668 (E_RNA) where: Base-Base interactions energy: -1627.530 where: short stacking energy: -687.120 Base-Backbone interact. energy: -3.169 local terms energy: -763.946794 where: bonds (distance) C4'-P energy: -139.359 bonds (distance) P-C4' energy: -139.638 flat angles C4'-P-C4' energy: -166.105 flat angles P-C4'-P energy: -116.704 tors. eta vs tors. theta energy: -202.140 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: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -2279.404735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.404735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.748261 (E_RNA) where: Base-Base interactions energy: -1530.511 where: short stacking energy: -643.611 Base-Backbone interact. energy: -3.951 local terms energy: -747.286141 where: bonds (distance) C4'-P energy: -140.328 bonds (distance) P-C4' energy: -148.133 flat angles C4'-P-C4' energy: -168.010 flat angles P-C4'-P energy: -110.332 tors. eta vs tors. theta energy: -180.483 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -2097.840968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.840968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.713910 (E_RNA) where: Base-Base interactions energy: -1423.074 where: short stacking energy: -624.399 Base-Backbone interact. energy: -0.930 local terms energy: -675.710421 where: bonds (distance) C4'-P energy: -132.569 bonds (distance) P-C4' energy: -149.845 flat angles C4'-P-C4' energy: -134.179 flat angles P-C4'-P energy: -92.053 tors. eta vs tors. theta energy: -167.064 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -2040.567989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.567989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.068462 (E_RNA) where: Base-Base interactions energy: -1391.548 where: short stacking energy: -600.432 Base-Backbone interact. energy: -1.061 local terms energy: -650.459004 where: bonds (distance) C4'-P energy: -120.253 bonds (distance) P-C4' energy: -125.689 flat angles C4'-P-C4' energy: -146.887 flat angles P-C4'-P energy: -101.678 tors. eta vs tors. theta energy: -155.952 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1928.993133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.993133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.830160 (E_RNA) where: Base-Base interactions energy: -1289.982 where: short stacking energy: -557.945 Base-Backbone interact. energy: -2.208 local terms energy: -639.640390 where: bonds (distance) C4'-P energy: -126.193 bonds (distance) P-C4' energy: -140.542 flat angles C4'-P-C4' energy: -130.471 flat angles P-C4'-P energy: -96.574 tors. eta vs tors. theta energy: -145.860 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1854.466130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.466130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.742331 (E_RNA) where: Base-Base interactions energy: -1270.558 where: short stacking energy: -513.982 Base-Backbone interact. energy: -2.766 local terms energy: -587.418321 where: bonds (distance) C4'-P energy: -128.319 bonds (distance) P-C4' energy: -105.886 flat angles C4'-P-C4' energy: -139.185 flat angles P-C4'-P energy: -72.278 tors. eta vs tors. theta energy: -141.750 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2921.338506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.338506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.165024 (E_RNA) where: Base-Base interactions energy: -2071.513 where: short stacking energy: -840.820 Base-Backbone interact. energy: -3.258 local terms energy: -848.393515 where: bonds (distance) C4'-P energy: -144.825 bonds (distance) P-C4' energy: -145.350 flat angles C4'-P-C4' energy: -183.106 flat angles P-C4'-P energy: -128.023 tors. eta vs tors. theta energy: -247.090 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: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2743.628339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.628339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.705307 (E_RNA) where: Base-Base interactions energy: -1906.672 where: short stacking energy: -785.005 Base-Backbone interact. energy: -0.564 local terms energy: -838.468704 where: bonds (distance) C4'-P energy: -157.171 bonds (distance) P-C4' energy: -151.392 flat angles C4'-P-C4' energy: -184.790 flat angles P-C4'-P energy: -122.516 tors. eta vs tors. theta energy: -222.600 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: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2652.576350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.576350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.804434 (E_RNA) where: Base-Base interactions energy: -1850.196 where: short stacking energy: -790.968 Base-Backbone interact. energy: -1.038 local terms energy: -802.570186 where: bonds (distance) C4'-P energy: -137.473 bonds (distance) P-C4' energy: -137.606 flat angles C4'-P-C4' energy: -186.172 flat angles P-C4'-P energy: -116.371 tors. eta vs tors. theta energy: -224.949 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2519.577778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.577778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.216207 (E_RNA) where: Base-Base interactions energy: -1731.493 where: short stacking energy: -765.182 Base-Backbone interact. energy: 2.693 local terms energy: -793.416378 where: bonds (distance) C4'-P energy: -138.149 bonds (distance) P-C4' energy: -146.905 flat angles C4'-P-C4' energy: -182.531 flat angles P-C4'-P energy: -98.636 tors. eta vs tors. theta energy: -227.196 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: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -2389.468324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.468324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.804496 (E_RNA) where: Base-Base interactions energy: -1653.757 where: short stacking energy: -700.841 Base-Backbone interact. energy: 4.562 local terms energy: -741.609334 where: bonds (distance) C4'-P energy: -148.091 bonds (distance) P-C4' energy: -137.129 flat angles C4'-P-C4' energy: -159.949 flat angles P-C4'-P energy: -95.272 tors. eta vs tors. theta energy: -201.168 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2278.940204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.940204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.630764 (E_RNA) where: Base-Base interactions energy: -1563.238 where: short stacking energy: -651.410 Base-Backbone interact. energy: -1.449 local terms energy: -715.943555 where: bonds (distance) C4'-P energy: -151.980 bonds (distance) P-C4' energy: -151.367 flat angles C4'-P-C4' energy: -146.967 flat angles P-C4'-P energy: -92.450 tors. eta vs tors. theta energy: -173.179 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -2081.641771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.641771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.848164 (E_RNA) where: Base-Base interactions energy: -1405.337 where: short stacking energy: -593.473 Base-Backbone interact. energy: -3.200 local terms energy: -675.311356 where: bonds (distance) C4'-P energy: -140.211 bonds (distance) P-C4' energy: -144.002 flat angles C4'-P-C4' energy: -147.434 flat angles P-C4'-P energy: -84.742 tors. eta vs tors. theta energy: -158.922 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1997.742695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.742695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.614989 (E_RNA) where: Base-Base interactions energy: -1354.704 where: short stacking energy: -571.209 Base-Backbone interact. energy: 3.384 local terms energy: -649.294892 where: bonds (distance) C4'-P energy: -126.798 bonds (distance) P-C4' energy: -132.718 flat angles C4'-P-C4' energy: -144.343 flat angles P-C4'-P energy: -94.912 tors. eta vs tors. theta energy: -150.524 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: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1907.806157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.806157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.179195 (E_RNA) where: Base-Base interactions energy: -1292.357 where: short stacking energy: -549.754 Base-Backbone interact. energy: 2.935 local terms energy: -623.756579 where: bonds (distance) C4'-P energy: -135.512 bonds (distance) P-C4' energy: -109.800 flat angles C4'-P-C4' energy: -139.646 flat angles P-C4'-P energy: -97.919 tors. eta vs tors. theta energy: -140.879 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1876.904054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.904054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.589603 (E_RNA) where: Base-Base interactions energy: -1262.159 where: short stacking energy: -526.815 Base-Backbone interact. energy: -2.068 local terms energy: -616.362784 where: bonds (distance) C4'-P energy: -102.924 bonds (distance) P-C4' energy: -131.219 flat angles C4'-P-C4' energy: -148.856 flat angles P-C4'-P energy: -100.900 tors. eta vs tors. theta energy: -132.464 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: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2937.258092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.258092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.572977 (E_RNA) where: Base-Base interactions energy: -2067.426 where: short stacking energy: -863.205 Base-Backbone interact. energy: -4.597 local terms energy: -867.549961 where: bonds (distance) C4'-P energy: -158.553 bonds (distance) P-C4' energy: -161.030 flat angles C4'-P-C4' energy: -188.735 flat angles P-C4'-P energy: -113.947 tors. eta vs tors. theta energy: -245.284 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2765.316976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.316976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.531579 (E_RNA) where: Base-Base interactions energy: -1928.919 where: short stacking energy: -844.060 Base-Backbone interact. energy: -2.360 local terms energy: -836.252294 where: bonds (distance) C4'-P energy: -151.570 bonds (distance) P-C4' energy: -142.165 flat angles C4'-P-C4' energy: -187.138 flat angles P-C4'-P energy: -111.511 tors. eta vs tors. theta energy: -243.869 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2644.973607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.973607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.342577 (E_RNA) where: Base-Base interactions energy: -1794.904 where: short stacking energy: -767.899 Base-Backbone interact. energy: 2.035 local terms energy: -854.473733 where: bonds (distance) C4'-P energy: -161.656 bonds (distance) P-C4' energy: -168.156 flat angles C4'-P-C4' energy: -170.045 flat angles P-C4'-P energy: -127.944 tors. eta vs tors. theta energy: -226.673 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: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2538.654777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.654777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.786811 (E_RNA) where: Base-Base interactions energy: -1743.500 where: short stacking energy: -733.186 Base-Backbone interact. energy: -2.551 local terms energy: -793.735698 where: bonds (distance) C4'-P energy: -124.368 bonds (distance) P-C4' energy: -157.911 flat angles C4'-P-C4' energy: -174.629 flat angles P-C4'-P energy: -116.400 tors. eta vs tors. theta energy: -220.428 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2350.124496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.124496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.733260 (E_RNA) where: Base-Base interactions energy: -1600.763 where: short stacking energy: -700.004 Base-Backbone interact. energy: -3.142 local terms energy: -747.827890 where: bonds (distance) C4'-P energy: -145.844 bonds (distance) P-C4' energy: -145.511 flat angles C4'-P-C4' energy: -161.953 flat angles P-C4'-P energy: -99.184 tors. eta vs tors. theta energy: -195.336 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -2344.048007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.048007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.441542 (E_RNA) where: Base-Base interactions energy: -1629.689 where: short stacking energy: -684.957 Base-Backbone interact. energy: -0.334 local terms energy: -716.417642 where: bonds (distance) C4'-P energy: -137.560 bonds (distance) P-C4' energy: -136.923 flat angles C4'-P-C4' energy: -153.266 flat angles P-C4'-P energy: -105.681 tors. eta vs tors. theta energy: -182.987 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -2082.484689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.484689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.334457 (E_RNA) where: Base-Base interactions energy: -1381.920 where: short stacking energy: -592.142 Base-Backbone interact. energy: 0.175 local terms energy: -703.589364 where: bonds (distance) C4'-P energy: -138.113 bonds (distance) P-C4' energy: -151.885 flat angles C4'-P-C4' energy: -157.951 flat angles P-C4'-P energy: -96.548 tors. eta vs tors. theta energy: -159.093 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -2002.192205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.192205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.187020 (E_RNA) where: Base-Base interactions energy: -1381.152 where: short stacking energy: -591.587 Base-Backbone interact. energy: -2.571 local terms energy: -622.463691 where: bonds (distance) C4'-P energy: -129.228 bonds (distance) P-C4' energy: -113.045 flat angles C4'-P-C4' energy: -141.336 flat angles P-C4'-P energy: -87.591 tors. eta vs tors. theta energy: -151.264 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1934.825877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.825877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.456106 (E_RNA) where: Base-Base interactions energy: -1309.172 where: short stacking energy: -559.980 Base-Backbone interact. energy: 4.630 local terms energy: -633.914770 where: bonds (distance) C4'-P energy: -129.860 bonds (distance) P-C4' energy: -129.511 flat angles C4'-P-C4' energy: -152.332 flat angles P-C4'-P energy: -70.903 tors. eta vs tors. theta energy: -151.309 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: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1841.238763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.238763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.755500 (E_RNA) where: Base-Base interactions energy: -1247.123 where: short stacking energy: -523.893 Base-Backbone interact. energy: -1.318 local terms energy: -595.314450 where: bonds (distance) C4'-P energy: -124.032 bonds (distance) P-C4' energy: -131.688 flat angles C4'-P-C4' energy: -156.439 flat angles P-C4'-P energy: -52.612 tors. eta vs tors. theta energy: -130.543 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: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2895.347303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.347303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.666239 (E_RNA) where: Base-Base interactions energy: -2007.071 where: short stacking energy: -825.471 Base-Backbone interact. energy: -1.204 local terms energy: -890.391795 where: bonds (distance) C4'-P energy: -176.435 bonds (distance) P-C4' energy: -165.919 flat angles C4'-P-C4' energy: -185.278 flat angles P-C4'-P energy: -109.594 tors. eta vs tors. theta energy: -253.165 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: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2793.033240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.033240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.240731 (E_RNA) where: Base-Base interactions energy: -1927.994 where: short stacking energy: -814.053 Base-Backbone interact. energy: -1.974 local terms energy: -864.273022 where: bonds (distance) C4'-P energy: -166.386 bonds (distance) P-C4' energy: -164.110 flat angles C4'-P-C4' energy: -179.281 flat angles P-C4'-P energy: -123.228 tors. eta vs tors. theta energy: -231.267 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2699.949756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.949756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.932715 (E_RNA) where: Base-Base interactions energy: -1850.316 where: short stacking energy: -800.211 Base-Backbone interact. energy: -4.038 local terms energy: -848.579006 where: bonds (distance) C4'-P energy: -166.655 bonds (distance) P-C4' energy: -148.855 flat angles C4'-P-C4' energy: -172.786 flat angles P-C4'-P energy: -118.583 tors. eta vs tors. theta energy: -241.699 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2513.123608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.123608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.802163 (E_RNA) where: Base-Base interactions energy: -1693.357 where: short stacking energy: -717.987 Base-Backbone interact. energy: 0.153 local terms energy: -821.598352 where: bonds (distance) C4'-P energy: -148.473 bonds (distance) P-C4' energy: -160.794 flat angles C4'-P-C4' energy: -173.506 flat angles P-C4'-P energy: -130.729 tors. eta vs tors. theta energy: -208.096 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -2367.562911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.562911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.803238 (E_RNA) where: Base-Base interactions energy: -1626.377 where: short stacking energy: -696.331 Base-Backbone interact. energy: -0.835 local terms energy: -741.590584 where: bonds (distance) C4'-P energy: -122.890 bonds (distance) P-C4' energy: -143.742 flat angles C4'-P-C4' energy: -163.652 flat angles P-C4'-P energy: -111.226 tors. eta vs tors. theta energy: -200.081 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2295.356597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.356597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.532835 (E_RNA) where: Base-Base interactions energy: -1568.388 where: short stacking energy: -659.715 Base-Backbone interact. energy: 2.762 local terms energy: -732.906283 where: bonds (distance) C4'-P energy: -139.805 bonds (distance) P-C4' energy: -137.082 flat angles C4'-P-C4' energy: -173.020 flat angles P-C4'-P energy: -102.673 tors. eta vs tors. theta energy: -180.326 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -2072.923175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.923175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.416541 (E_RNA) where: Base-Base interactions energy: -1366.355 where: short stacking energy: -582.930 Base-Backbone interact. energy: -1.175 local terms energy: -707.887202 where: bonds (distance) C4'-P energy: -157.367 bonds (distance) P-C4' energy: -154.959 flat angles C4'-P-C4' energy: -149.454 flat angles P-C4'-P energy: -86.156 tors. eta vs tors. theta energy: -159.951 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -2023.607064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.607064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.167634 (E_RNA) where: Base-Base interactions energy: -1373.225 where: short stacking energy: -603.825 Base-Backbone interact. energy: -2.539 local terms energy: -652.403321 where: bonds (distance) C4'-P energy: -108.850 bonds (distance) P-C4' energy: -134.179 flat angles C4'-P-C4' energy: -164.713 flat angles P-C4'-P energy: -88.140 tors. eta vs tors. theta energy: -156.521 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1970.240903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.240903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.922498 (E_RNA) where: Base-Base interactions energy: -1314.807 where: short stacking energy: -549.324 Base-Backbone interact. energy: -2.220 local terms energy: -656.895528 where: bonds (distance) C4'-P energy: -137.343 bonds (distance) P-C4' energy: -118.697 flat angles C4'-P-C4' energy: -151.187 flat angles P-C4'-P energy: -109.502 tors. eta vs tors. theta energy: -140.167 Dist. restrs. and SS energy: 3.682 (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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1809.172841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.172841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.790494 (E_RNA) where: Base-Base interactions energy: -1214.235 where: short stacking energy: -518.301 Base-Backbone interact. energy: 3.947 local terms energy: -602.502780 where: bonds (distance) C4'-P energy: -119.251 bonds (distance) P-C4' energy: -142.689 flat angles C4'-P-C4' energy: -142.049 flat angles P-C4'-P energy: -82.842 tors. eta vs tors. theta energy: -115.672 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: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2911.262891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.262891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.489894 (E_RNA) where: Base-Base interactions energy: -2004.782 where: short stacking energy: -857.057 Base-Backbone interact. energy: -5.830 local terms energy: -903.877748 where: bonds (distance) C4'-P energy: -165.622 bonds (distance) P-C4' energy: -160.961 flat angles C4'-P-C4' energy: -191.563 flat angles P-C4'-P energy: -139.465 tors. eta vs tors. theta energy: -246.268 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2775.308797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.308797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.116838 (E_RNA) where: Base-Base interactions energy: -1913.458 where: short stacking energy: -805.518 Base-Backbone interact. energy: 5.195 local terms energy: -868.854105 where: bonds (distance) C4'-P energy: -160.301 bonds (distance) P-C4' energy: -160.535 flat angles C4'-P-C4' energy: -180.455 flat angles P-C4'-P energy: -130.818 tors. eta vs tors. theta energy: -236.745 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2654.222722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.222722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.258154 (E_RNA) where: Base-Base interactions energy: -1813.515 where: short stacking energy: -774.433 Base-Backbone interact. energy: -3.136 local terms energy: -839.607200 where: bonds (distance) C4'-P energy: -150.491 bonds (distance) P-C4' energy: -168.721 flat angles C4'-P-C4' energy: -179.785 flat angles P-C4'-P energy: -118.729 tors. eta vs tors. theta energy: -221.882 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2508.480527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.480527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.989774 (E_RNA) where: Base-Base interactions energy: -1741.213 where: short stacking energy: -735.451 Base-Backbone interact. energy: -1.558 local terms energy: -767.218489 where: bonds (distance) C4'-P energy: -128.620 bonds (distance) P-C4' energy: -148.759 flat angles C4'-P-C4' energy: -178.440 flat angles P-C4'-P energy: -113.394 tors. eta vs tors. theta energy: -198.006 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2355.275398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.275398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.842607 (E_RNA) where: Base-Base interactions energy: -1591.198 where: short stacking energy: -685.892 Base-Backbone interact. energy: -1.373 local terms energy: -765.271996 where: bonds (distance) C4'-P energy: -144.626 bonds (distance) P-C4' energy: -141.257 flat angles C4'-P-C4' energy: -181.209 flat angles P-C4'-P energy: -102.429 tors. eta vs tors. theta energy: -195.751 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: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2250.406142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.406142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.457338 (E_RNA) where: Base-Base interactions energy: -1552.333 where: short stacking energy: -659.752 Base-Backbone interact. energy: -3.837 local terms energy: -696.286867 where: bonds (distance) C4'-P energy: -126.494 bonds (distance) P-C4' energy: -144.896 flat angles C4'-P-C4' energy: -144.234 flat angles P-C4'-P energy: -103.411 tors. eta vs tors. theta energy: -177.253 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -2095.584811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.584811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.910142 (E_RNA) where: Base-Base interactions energy: -1419.675 where: short stacking energy: -606.286 Base-Backbone interact. energy: -3.088 local terms energy: -675.147527 where: bonds (distance) C4'-P energy: -131.338 bonds (distance) P-C4' energy: -123.144 flat angles C4'-P-C4' energy: -149.845 flat angles P-C4'-P energy: -101.018 tors. eta vs tors. theta energy: -169.803 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -2026.891766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.891766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.554602 (E_RNA) where: Base-Base interactions energy: -1391.366 where: short stacking energy: -579.413 Base-Backbone interact. energy: -3.349 local terms energy: -633.839757 where: bonds (distance) C4'-P energy: -121.742 bonds (distance) P-C4' energy: -129.276 flat angles C4'-P-C4' energy: -139.910 flat angles P-C4'-P energy: -81.458 tors. eta vs tors. theta energy: -161.453 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1905.024934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.024934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.683621 (E_RNA) where: Base-Base interactions energy: -1310.378 where: short stacking energy: -576.782 Base-Backbone interact. energy: 11.963 local terms energy: -611.268633 where: bonds (distance) C4'-P energy: -130.173 bonds (distance) P-C4' energy: -115.883 flat angles C4'-P-C4' energy: -143.950 flat angles P-C4'-P energy: -91.644 tors. eta vs tors. theta energy: -129.619 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1826.452883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.452883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.201288 (E_RNA) where: Base-Base interactions energy: -1251.705 where: short stacking energy: -510.202 Base-Backbone interact. energy: 4.324 local terms energy: -583.820631 where: bonds (distance) C4'-P energy: -130.630 bonds (distance) P-C4' energy: -125.580 flat angles C4'-P-C4' energy: -126.804 flat angles P-C4'-P energy: -78.511 tors. eta vs tors. theta energy: -122.295 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: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2920.244784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.244784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.479567 (E_RNA) where: Base-Base interactions energy: -1993.662 where: short stacking energy: -844.605 Base-Backbone interact. energy: -6.951 local terms energy: -921.866946 where: bonds (distance) C4'-P energy: -174.550 bonds (distance) P-C4' energy: -167.780 flat angles C4'-P-C4' energy: -184.452 flat angles P-C4'-P energy: -131.650 tors. eta vs tors. theta energy: -263.434 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2755.379343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.379343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.334709 (E_RNA) where: Base-Base interactions energy: -1926.284 where: short stacking energy: -802.627 Base-Backbone interact. energy: -2.640 local terms energy: -828.410243 where: bonds (distance) C4'-P energy: -149.482 bonds (distance) P-C4' energy: -160.158 flat angles C4'-P-C4' energy: -185.123 flat angles P-C4'-P energy: -111.427 tors. eta vs tors. theta energy: -222.221 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: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2684.317504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.317504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.412083 (E_RNA) where: Base-Base interactions energy: -1848.940 where: short stacking energy: -769.318 Base-Backbone interact. energy: -2.968 local terms energy: -834.503533 where: bonds (distance) C4'-P energy: -157.790 bonds (distance) P-C4' energy: -170.658 flat angles C4'-P-C4' energy: -174.060 flat angles P-C4'-P energy: -117.350 tors. eta vs tors. theta energy: -214.645 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2522.240988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.240988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.398664 (E_RNA) where: Base-Base interactions energy: -1719.904 where: short stacking energy: -732.938 Base-Backbone interact. energy: -1.739 local terms energy: -803.754996 where: bonds (distance) C4'-P energy: -135.922 bonds (distance) P-C4' energy: -159.297 flat angles C4'-P-C4' energy: -180.124 flat angles P-C4'-P energy: -114.957 tors. eta vs tors. theta energy: -213.455 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: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2335.664375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.664375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.050189 (E_RNA) where: Base-Base interactions energy: -1579.641 where: short stacking energy: -656.526 Base-Backbone interact. energy: -2.992 local terms energy: -754.417583 where: bonds (distance) C4'-P energy: -140.979 bonds (distance) P-C4' energy: -157.024 flat angles C4'-P-C4' energy: -161.325 flat angles P-C4'-P energy: -107.926 tors. eta vs tors. theta energy: -187.163 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: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2287.382032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.382032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.783160 (E_RNA) where: Base-Base interactions energy: -1560.777 where: short stacking energy: -655.688 Base-Backbone interact. energy: -2.333 local terms energy: -726.673480 where: bonds (distance) C4'-P energy: -126.431 bonds (distance) P-C4' energy: -157.398 flat angles C4'-P-C4' energy: -166.156 flat angles P-C4'-P energy: -102.478 tors. eta vs tors. theta energy: -174.210 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: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -2097.286286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.286286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.001830 (E_RNA) where: Base-Base interactions energy: -1398.145 where: short stacking energy: -626.191 Base-Backbone interact. energy: -1.093 local terms energy: -699.764217 where: bonds (distance) C4'-P energy: -125.284 bonds (distance) P-C4' energy: -136.346 flat angles C4'-P-C4' energy: -153.651 flat angles P-C4'-P energy: -111.271 tors. eta vs tors. theta energy: -173.212 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1983.532229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.532229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.827357 (E_RNA) where: Base-Base interactions energy: -1352.924 where: short stacking energy: -575.369 Base-Backbone interact. energy: -0.540 local terms energy: -632.363262 where: bonds (distance) C4'-P energy: -118.735 bonds (distance) P-C4' energy: -126.841 flat angles C4'-P-C4' energy: -157.857 flat angles P-C4'-P energy: -75.462 tors. eta vs tors. theta energy: -153.468 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: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1909.384926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.384926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.478276 (E_RNA) where: Base-Base interactions energy: -1300.141 where: short stacking energy: -562.769 Base-Backbone interact. energy: 2.070 local terms energy: -617.406534 where: bonds (distance) C4'-P energy: -130.032 bonds (distance) P-C4' energy: -122.476 flat angles C4'-P-C4' energy: -139.364 flat angles P-C4'-P energy: -81.649 tors. eta vs tors. theta energy: -143.885 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1783.027640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.027640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.332714 (E_RNA) where: Base-Base interactions energy: -1225.712 where: short stacking energy: -485.340 Base-Backbone interact. energy: -1.854 local terms energy: -558.767320 where: bonds (distance) C4'-P energy: -108.746 bonds (distance) P-C4' energy: -116.592 flat angles C4'-P-C4' energy: -139.500 flat angles P-C4'-P energy: -71.680 tors. eta vs tors. theta energy: -122.248 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2923.876848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.876848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.715561 (E_RNA) where: Base-Base interactions energy: -2026.612 where: short stacking energy: -855.862 Base-Backbone interact. energy: -4.160 local terms energy: -894.943228 where: bonds (distance) C4'-P energy: -154.219 bonds (distance) P-C4' energy: -163.295 flat angles C4'-P-C4' energy: -190.708 flat angles P-C4'-P energy: -129.293 tors. eta vs tors. theta energy: -257.429 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2780.619103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.619103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.832670 (E_RNA) where: Base-Base interactions energy: -1925.153 where: short stacking energy: -782.117 Base-Backbone interact. energy: 4.950 local terms energy: -861.629619 where: bonds (distance) C4'-P energy: -157.485 bonds (distance) P-C4' energy: -159.471 flat angles C4'-P-C4' energy: -184.792 flat angles P-C4'-P energy: -137.950 tors. eta vs tors. theta energy: -221.931 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2629.417451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.417451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.058347 (E_RNA) where: Base-Base interactions energy: -1787.554 where: short stacking energy: -760.040 Base-Backbone interact. energy: 3.220 local terms energy: -846.724387 where: bonds (distance) C4'-P energy: -173.734 bonds (distance) P-C4' energy: -154.411 flat angles C4'-P-C4' energy: -180.566 flat angles P-C4'-P energy: -122.975 tors. eta vs tors. theta energy: -215.039 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2474.823138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.823138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.677766 (E_RNA) where: Base-Base interactions energy: -1714.991 where: short stacking energy: -762.392 Base-Backbone interact. energy: 1.492 local terms energy: -764.178409 where: bonds (distance) C4'-P energy: -138.648 bonds (distance) P-C4' energy: -151.404 flat angles C4'-P-C4' energy: -167.961 flat angles P-C4'-P energy: -102.942 tors. eta vs tors. theta energy: -203.223 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2363.997180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.997180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.963569 (E_RNA) where: Base-Base interactions energy: -1605.420 where: short stacking energy: -675.684 Base-Backbone interact. energy: -4.950 local terms energy: -756.593637 where: bonds (distance) C4'-P energy: -144.514 bonds (distance) P-C4' energy: -143.673 flat angles C4'-P-C4' energy: -160.349 flat angles P-C4'-P energy: -120.698 tors. eta vs tors. theta energy: -187.359 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: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2286.139762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.139762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.873670 (E_RNA) where: Base-Base interactions energy: -1543.464 where: short stacking energy: -680.765 Base-Backbone interact. energy: 0.302 local terms energy: -744.712121 where: bonds (distance) C4'-P energy: -138.759 bonds (distance) P-C4' energy: -148.561 flat angles C4'-P-C4' energy: -165.630 flat angles P-C4'-P energy: -112.217 tors. eta vs tors. theta energy: -179.546 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -2136.490473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.490473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.017290 (E_RNA) where: Base-Base interactions energy: -1458.464 where: short stacking energy: -624.590 Base-Backbone interact. energy: -2.947 local terms energy: -676.605880 where: bonds (distance) C4'-P energy: -135.263 bonds (distance) P-C4' energy: -130.716 flat angles C4'-P-C4' energy: -168.249 flat angles P-C4'-P energy: -82.769 tors. eta vs tors. theta energy: -159.608 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -2013.546344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.546344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.302427 (E_RNA) where: Base-Base interactions energy: -1351.911 where: short stacking energy: -557.608 Base-Backbone interact. energy: 1.612 local terms energy: -666.002910 where: bonds (distance) C4'-P energy: -142.943 bonds (distance) P-C4' energy: -137.992 flat angles C4'-P-C4' energy: -156.008 flat angles P-C4'-P energy: -74.790 tors. eta vs tors. theta energy: -154.270 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1946.355214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.355214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.896197 (E_RNA) where: Base-Base interactions energy: -1344.510 where: short stacking energy: -540.052 Base-Backbone interact. energy: -1.746 local terms energy: -604.640103 where: bonds (distance) C4'-P energy: -115.006 bonds (distance) P-C4' energy: -131.735 flat angles C4'-P-C4' energy: -131.786 flat angles P-C4'-P energy: -85.986 tors. eta vs tors. theta energy: -140.128 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1872.134438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.134438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.058206 (E_RNA) where: Base-Base interactions energy: -1271.016 where: short stacking energy: -517.415 Base-Backbone interact. energy: 1.096 local terms energy: -610.138420 where: bonds (distance) C4'-P energy: -139.547 bonds (distance) P-C4' energy: -121.870 flat angles C4'-P-C4' energy: -143.865 flat angles P-C4'-P energy: -80.896 tors. eta vs tors. theta energy: -123.961 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2910.908710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.908710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.191693 (E_RNA) where: Base-Base interactions energy: -2008.353 where: short stacking energy: -860.692 Base-Backbone interact. energy: -1.979 local terms energy: -902.859610 where: bonds (distance) C4'-P energy: -163.005 bonds (distance) P-C4' energy: -173.829 flat angles C4'-P-C4' energy: -181.427 flat angles P-C4'-P energy: -121.920 tors. eta vs tors. theta energy: -262.678 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: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2775.659642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.659642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.213939 (E_RNA) where: Base-Base interactions energy: -1950.202 where: short stacking energy: -846.998 Base-Backbone interact. energy: -2.041 local terms energy: -824.971024 where: bonds (distance) C4'-P energy: -140.262 bonds (distance) P-C4' energy: -129.232 flat angles C4'-P-C4' energy: -191.544 flat angles P-C4'-P energy: -122.219 tors. eta vs tors. theta energy: -241.714 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: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2645.152386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.152386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.822168 (E_RNA) where: Base-Base interactions energy: -1850.536 where: short stacking energy: -757.638 Base-Backbone interact. energy: 0.545 local terms energy: -796.831820 where: bonds (distance) C4'-P energy: -145.189 bonds (distance) P-C4' energy: -152.508 flat angles C4'-P-C4' energy: -177.183 flat angles P-C4'-P energy: -112.697 tors. eta vs tors. theta energy: -209.254 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2451.969282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.969282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.611905 (E_RNA) where: Base-Base interactions energy: -1682.784 where: short stacking energy: -715.535 Base-Backbone interact. energy: -0.119 local terms energy: -770.709105 where: bonds (distance) C4'-P energy: -143.166 bonds (distance) P-C4' energy: -147.541 flat angles C4'-P-C4' energy: -170.781 flat angles P-C4'-P energy: -108.721 tors. eta vs tors. theta energy: -200.500 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2390.838282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.838282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.999117 (E_RNA) where: Base-Base interactions energy: -1652.205 where: short stacking energy: -714.310 Base-Backbone interact. energy: -1.955 local terms energy: -739.838545 where: bonds (distance) C4'-P energy: -158.332 bonds (distance) P-C4' energy: -143.062 flat angles C4'-P-C4' energy: -151.516 flat angles P-C4'-P energy: -105.553 tors. eta vs tors. theta energy: -181.376 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -2282.901221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.901221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.177962 (E_RNA) where: Base-Base interactions energy: -1547.780 where: short stacking energy: -664.080 Base-Backbone interact. energy: 3.168 local terms energy: -739.566521 where: bonds (distance) C4'-P energy: -143.700 bonds (distance) P-C4' energy: -149.825 flat angles C4'-P-C4' energy: -156.155 flat angles P-C4'-P energy: -88.388 tors. eta vs tors. theta energy: -201.498 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -2085.909749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.909749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.689326 (E_RNA) where: Base-Base interactions energy: -1416.185 where: short stacking energy: -622.101 Base-Backbone interact. energy: 2.805 local terms energy: -674.309765 where: bonds (distance) C4'-P energy: -139.557 bonds (distance) P-C4' energy: -140.431 flat angles C4'-P-C4' energy: -127.601 flat angles P-C4'-P energy: -91.003 tors. eta vs tors. theta energy: -175.718 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -2025.067237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.067237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.581239 (E_RNA) where: Base-Base interactions energy: -1366.435 where: short stacking energy: -585.572 Base-Backbone interact. energy: 0.048 local terms energy: -661.194599 where: bonds (distance) C4'-P energy: -120.440 bonds (distance) P-C4' energy: -144.779 flat angles C4'-P-C4' energy: -149.076 flat angles P-C4'-P energy: -81.807 tors. eta vs tors. theta energy: -165.094 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1900.678468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.678468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.163792 (E_RNA) where: Base-Base interactions energy: -1282.830 where: short stacking energy: -532.299 Base-Backbone interact. energy: 2.094 local terms energy: -631.427548 where: bonds (distance) C4'-P energy: -118.194 bonds (distance) P-C4' energy: -131.062 flat angles C4'-P-C4' energy: -147.735 flat angles P-C4'-P energy: -102.358 tors. eta vs tors. theta energy: -132.078 Dist. restrs. and SS energy: 11.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1837.316659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.316659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.812141 (E_RNA) where: Base-Base interactions energy: -1256.410 where: short stacking energy: -510.971 Base-Backbone interact. energy: 6.697 local terms energy: -591.099054 where: bonds (distance) C4'-P energy: -118.351 bonds (distance) P-C4' energy: -153.038 flat angles C4'-P-C4' energy: -132.346 flat angles P-C4'-P energy: -74.036 tors. eta vs tors. theta energy: -113.328 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2930.718503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.718503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.488214 (E_RNA) where: Base-Base interactions energy: -2064.476 where: short stacking energy: -874.240 Base-Backbone interact. energy: -3.438 local terms energy: -865.573585 where: bonds (distance) C4'-P energy: -149.459 bonds (distance) P-C4' energy: -148.235 flat angles C4'-P-C4' energy: -189.635 flat angles P-C4'-P energy: -113.041 tors. eta vs tors. theta energy: -265.204 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2795.468990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.468990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.588577 (E_RNA) where: Base-Base interactions energy: -1954.403 where: short stacking energy: -843.491 Base-Backbone interact. energy: -4.360 local terms energy: -837.825357 where: bonds (distance) C4'-P energy: -149.200 bonds (distance) P-C4' energy: -152.396 flat angles C4'-P-C4' energy: -180.390 flat angles P-C4'-P energy: -112.989 tors. eta vs tors. theta energy: -242.851 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2652.672840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.672840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.135173 (E_RNA) where: Base-Base interactions energy: -1839.555 where: short stacking energy: -777.673 Base-Backbone interact. energy: -0.653 local terms energy: -813.927510 where: bonds (distance) C4'-P energy: -142.228 bonds (distance) P-C4' energy: -139.524 flat angles C4'-P-C4' energy: -185.812 flat angles P-C4'-P energy: -121.344 tors. eta vs tors. theta energy: -225.020 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2492.295745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.295745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.326813 (E_RNA) where: Base-Base interactions energy: -1692.006 where: short stacking energy: -743.322 Base-Backbone interact. energy: 4.496 local terms energy: -806.816570 where: bonds (distance) C4'-P energy: -166.191 bonds (distance) P-C4' energy: -152.622 flat angles C4'-P-C4' energy: -167.617 flat angles P-C4'-P energy: -113.886 tors. eta vs tors. theta energy: -206.500 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2372.164708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.164708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.553094 (E_RNA) where: Base-Base interactions energy: -1613.828 where: short stacking energy: -709.118 Base-Backbone interact. energy: -0.906 local terms energy: -760.819739 where: bonds (distance) C4'-P energy: -145.409 bonds (distance) P-C4' energy: -140.525 flat angles C4'-P-C4' energy: -174.891 flat angles P-C4'-P energy: -111.636 tors. eta vs tors. theta energy: -188.359 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: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2248.081624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.081624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.797696 (E_RNA) where: Base-Base interactions energy: -1520.646 where: short stacking energy: -648.372 Base-Backbone interact. energy: 4.864 local terms energy: -735.015748 where: bonds (distance) C4'-P energy: -142.478 bonds (distance) P-C4' energy: -140.528 flat angles C4'-P-C4' energy: -173.781 flat angles P-C4'-P energy: -101.041 tors. eta vs tors. theta energy: -177.188 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: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -2114.291713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.291713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.909515 (E_RNA) where: Base-Base interactions energy: -1409.441 where: short stacking energy: -610.816 Base-Backbone interact. energy: -2.751 local terms energy: -704.717899 where: bonds (distance) C4'-P energy: -132.211 bonds (distance) P-C4' energy: -160.666 flat angles C4'-P-C4' energy: -150.674 flat angles P-C4'-P energy: -85.818 tors. eta vs tors. theta energy: -175.350 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -2018.254141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.254141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.903491 (E_RNA) where: Base-Base interactions energy: -1382.094 where: short stacking energy: -594.131 Base-Backbone interact. energy: -1.946 local terms energy: -636.864252 where: bonds (distance) C4'-P energy: -120.442 bonds (distance) P-C4' energy: -112.824 flat angles C4'-P-C4' energy: -153.993 flat angles P-C4'-P energy: -87.621 tors. eta vs tors. theta energy: -161.983 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1895.339779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.339779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.712833 (E_RNA) where: Base-Base interactions energy: -1262.709 where: short stacking energy: -519.786 Base-Backbone interact. energy: 1.114 local terms energy: -637.118437 where: bonds (distance) C4'-P energy: -124.674 bonds (distance) P-C4' energy: -144.838 flat angles C4'-P-C4' energy: -146.028 flat angles P-C4'-P energy: -92.714 tors. eta vs tors. theta energy: -128.865 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: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1846.964292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.964292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.353617 (E_RNA) where: Base-Base interactions energy: -1271.600 where: short stacking energy: -507.479 Base-Backbone interact. energy: -1.386 local terms energy: -580.367462 where: bonds (distance) C4'-P energy: -122.826 bonds (distance) P-C4' energy: -139.172 flat angles C4'-P-C4' energy: -132.446 flat angles P-C4'-P energy: -63.821 tors. eta vs tors. theta energy: -122.102 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2925.499245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.499245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.733146 (E_RNA) where: Base-Base interactions energy: -2039.272 where: short stacking energy: -856.565 Base-Backbone interact. energy: 6.499 local terms energy: -894.960519 where: bonds (distance) C4'-P energy: -154.206 bonds (distance) P-C4' energy: -177.380 flat angles C4'-P-C4' energy: -189.447 flat angles P-C4'-P energy: -121.783 tors. eta vs tors. theta energy: -252.144 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: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2747.377950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.377950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.320503 (E_RNA) where: Base-Base interactions energy: -1880.936 where: short stacking energy: -768.240 Base-Backbone interact. energy: -2.124 local terms energy: -866.260292 where: bonds (distance) C4'-P energy: -154.084 bonds (distance) P-C4' energy: -176.391 flat angles C4'-P-C4' energy: -184.642 flat angles P-C4'-P energy: -125.635 tors. eta vs tors. theta energy: -225.508 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: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2624.378584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.378584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.544518 (E_RNA) where: Base-Base interactions energy: -1827.440 where: short stacking energy: -767.282 Base-Backbone interact. energy: -1.265 local terms energy: -796.838675 where: bonds (distance) C4'-P energy: -149.476 bonds (distance) P-C4' energy: -145.088 flat angles C4'-P-C4' energy: -168.575 flat angles P-C4'-P energy: -108.627 tors. eta vs tors. theta energy: -225.072 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2426.897962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.897962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.471937 (E_RNA) where: Base-Base interactions energy: -1657.920 where: short stacking energy: -706.905 Base-Backbone interact. energy: -3.926 local terms energy: -766.626190 where: bonds (distance) C4'-P energy: -143.765 bonds (distance) P-C4' energy: -143.166 flat angles C4'-P-C4' energy: -165.530 flat angles P-C4'-P energy: -108.238 tors. eta vs tors. theta energy: -205.927 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2360.452490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.452490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.161195 (E_RNA) where: Base-Base interactions energy: -1654.222 where: short stacking energy: -728.783 Base-Backbone interact. energy: -0.217 local terms energy: -707.722530 where: bonds (distance) C4'-P energy: -125.612 bonds (distance) P-C4' energy: -135.219 flat angles C4'-P-C4' energy: -156.077 flat angles P-C4'-P energy: -98.034 tors. eta vs tors. theta energy: -192.780 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -2226.179068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.179068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.887649 (E_RNA) where: Base-Base interactions energy: -1505.862 where: short stacking energy: -640.423 Base-Backbone interact. energy: -2.340 local terms energy: -719.685558 where: bonds (distance) C4'-P energy: -147.830 bonds (distance) P-C4' energy: -130.208 flat angles C4'-P-C4' energy: -174.854 flat angles P-C4'-P energy: -88.883 tors. eta vs tors. theta energy: -177.911 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -2134.125170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.125170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.074532 (E_RNA) where: Base-Base interactions energy: -1413.392 where: short stacking energy: -584.667 Base-Backbone interact. energy: 1.315 local terms energy: -723.997600 where: bonds (distance) C4'-P energy: -148.052 bonds (distance) P-C4' energy: -147.112 flat angles C4'-P-C4' energy: -151.162 flat angles P-C4'-P energy: -106.754 tors. eta vs tors. theta energy: -170.918 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -2006.083950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.083950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.300100 (E_RNA) where: Base-Base interactions energy: -1346.994 where: short stacking energy: -561.372 Base-Backbone interact. energy: 3.307 local terms energy: -665.613950 where: bonds (distance) C4'-P energy: -136.738 bonds (distance) P-C4' energy: -133.227 flat angles C4'-P-C4' energy: -153.704 flat angles P-C4'-P energy: -101.954 tors. eta vs tors. theta energy: -139.990 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1853.206447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.206447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.006939 (E_RNA) where: Base-Base interactions energy: -1200.072 where: short stacking energy: -512.586 Base-Backbone interact. energy: -1.715 local terms energy: -664.220043 where: bonds (distance) C4'-P energy: -146.402 bonds (distance) P-C4' energy: -153.928 flat angles C4'-P-C4' energy: -143.534 flat angles P-C4'-P energy: -93.217 tors. eta vs tors. theta energy: -127.139 Dist. restrs. and SS energy: 12.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1865.371756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.371756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.974434 (E_RNA) where: Base-Base interactions energy: -1292.995 where: short stacking energy: -535.716 Base-Backbone interact. energy: 8.801 local terms energy: -586.779798 where: bonds (distance) C4'-P energy: -122.492 bonds (distance) P-C4' energy: -119.463 flat angles C4'-P-C4' energy: -128.000 flat angles P-C4'-P energy: -91.098 tors. eta vs tors. theta energy: -125.726 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2908.266613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.266613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.090771 (E_RNA) where: Base-Base interactions energy: -2012.129 where: short stacking energy: -840.579 Base-Backbone interact. energy: 0.833 local terms energy: -900.795246 where: bonds (distance) C4'-P energy: -161.045 bonds (distance) P-C4' energy: -165.185 flat angles C4'-P-C4' energy: -184.888 flat angles P-C4'-P energy: -133.550 tors. eta vs tors. theta energy: -256.127 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2790.441725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.441725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.622208 (E_RNA) where: Base-Base interactions energy: -1944.585 where: short stacking energy: -820.640 Base-Backbone interact. energy: -2.035 local terms energy: -846.002298 where: bonds (distance) C4'-P energy: -145.537 bonds (distance) P-C4' energy: -153.364 flat angles C4'-P-C4' energy: -185.149 flat angles P-C4'-P energy: -126.902 tors. eta vs tors. theta energy: -235.051 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2664.690418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.690418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.261467 (E_RNA) where: Base-Base interactions energy: -1839.276 where: short stacking energy: -760.939 Base-Backbone interact. energy: 1.634 local terms energy: -828.619517 where: bonds (distance) C4'-P energy: -149.047 bonds (distance) P-C4' energy: -147.791 flat angles C4'-P-C4' energy: -183.234 flat angles P-C4'-P energy: -127.004 tors. eta vs tors. theta energy: -221.544 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2479.345648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.345648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.720862 (E_RNA) where: Base-Base interactions energy: -1691.669 where: short stacking energy: -738.935 Base-Backbone interact. energy: 6.558 local terms energy: -797.609822 where: bonds (distance) C4'-P energy: -140.190 bonds (distance) P-C4' energy: -141.126 flat angles C4'-P-C4' energy: -184.645 flat angles P-C4'-P energy: -119.104 tors. eta vs tors. theta energy: -212.544 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2350.398211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.398211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.313463 (E_RNA) where: Base-Base interactions energy: -1592.872 where: short stacking energy: -676.498 Base-Backbone interact. energy: 0.099 local terms energy: -759.541059 where: bonds (distance) C4'-P energy: -153.282 bonds (distance) P-C4' energy: -146.695 flat angles C4'-P-C4' energy: -159.944 flat angles P-C4'-P energy: -113.467 tors. eta vs tors. theta energy: -186.153 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -2261.719384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.719384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.736223 (E_RNA) where: Base-Base interactions energy: -1526.790 where: short stacking energy: -662.755 Base-Backbone interact. energy: -3.856 local terms energy: -733.090080 where: bonds (distance) C4'-P energy: -132.768 bonds (distance) P-C4' energy: -146.775 flat angles C4'-P-C4' energy: -158.776 flat angles P-C4'-P energy: -103.619 tors. eta vs tors. theta energy: -191.152 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: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -2122.688376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.688376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.463144 (E_RNA) where: Base-Base interactions energy: -1416.648 where: short stacking energy: -605.684 Base-Backbone interact. energy: -2.692 local terms energy: -705.122502 where: bonds (distance) C4'-P energy: -139.395 bonds (distance) P-C4' energy: -138.104 flat angles C4'-P-C4' energy: -157.155 flat angles P-C4'-P energy: -107.249 tors. eta vs tors. theta energy: -163.220 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1995.167855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.167855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.192038 (E_RNA) where: Base-Base interactions energy: -1342.453 where: short stacking energy: -570.217 Base-Backbone interact. energy: -1.743 local terms energy: -653.995994 where: bonds (distance) C4'-P energy: -125.371 bonds (distance) P-C4' energy: -146.218 flat angles C4'-P-C4' energy: -133.142 flat angles P-C4'-P energy: -94.631 tors. eta vs tors. theta energy: -154.634 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: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1932.749896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.749896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.645562 (E_RNA) where: Base-Base interactions energy: -1307.013 where: short stacking energy: -510.956 Base-Backbone interact. energy: 1.358 local terms energy: -633.989840 where: bonds (distance) C4'-P energy: -123.931 bonds (distance) P-C4' energy: -140.585 flat angles C4'-P-C4' energy: -159.336 flat angles P-C4'-P energy: -85.957 tors. eta vs tors. theta energy: -124.181 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: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1821.873546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.873546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.369188 (E_RNA) where: Base-Base interactions energy: -1248.711 where: short stacking energy: -523.490 Base-Backbone interact. energy: 3.054 local terms energy: -582.711764 where: bonds (distance) C4'-P energy: -120.267 bonds (distance) P-C4' energy: -116.750 flat angles C4'-P-C4' energy: -143.775 flat angles P-C4'-P energy: -69.289 tors. eta vs tors. theta energy: -132.632 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2894.300312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.300312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.496435 (E_RNA) where: Base-Base interactions energy: -2014.886 where: short stacking energy: -839.936 Base-Backbone interact. energy: -4.867 local terms energy: -876.742878 where: bonds (distance) C4'-P energy: -166.392 bonds (distance) P-C4' energy: -166.801 flat angles C4'-P-C4' energy: -173.062 flat angles P-C4'-P energy: -119.647 tors. eta vs tors. theta energy: -250.841 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2799.721678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.721678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.232788 (E_RNA) where: Base-Base interactions energy: -1966.296 where: short stacking energy: -813.832 Base-Backbone interact. energy: -0.847 local terms energy: -834.089943 where: bonds (distance) C4'-P energy: -152.177 bonds (distance) P-C4' energy: -151.236 flat angles C4'-P-C4' energy: -171.222 flat angles P-C4'-P energy: -125.658 tors. eta vs tors. theta energy: -233.799 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2625.209356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.209356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.000659 (E_RNA) where: Base-Base interactions energy: -1788.970 where: short stacking energy: -751.099 Base-Backbone interact. energy: -4.489 local terms energy: -832.541470 where: bonds (distance) C4'-P energy: -143.727 bonds (distance) P-C4' energy: -164.102 flat angles C4'-P-C4' energy: -171.006 flat angles P-C4'-P energy: -126.021 tors. eta vs tors. theta energy: -227.684 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2513.089911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.089911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.385210 (E_RNA) where: Base-Base interactions energy: -1724.743 where: short stacking energy: -740.345 Base-Backbone interact. energy: -2.085 local terms energy: -788.557131 where: bonds (distance) C4'-P energy: -143.751 bonds (distance) P-C4' energy: -141.409 flat angles C4'-P-C4' energy: -172.599 flat angles P-C4'-P energy: -113.084 tors. eta vs tors. theta energy: -217.715 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -2394.078423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.078423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.386711 (E_RNA) where: Base-Base interactions energy: -1618.121 where: short stacking energy: -698.181 Base-Backbone interact. energy: -3.405 local terms energy: -776.861366 where: bonds (distance) C4'-P energy: -141.444 bonds (distance) P-C4' energy: -148.600 flat angles C4'-P-C4' energy: -167.063 flat angles P-C4'-P energy: -114.310 tors. eta vs tors. theta energy: -205.443 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -2275.239405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.239405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.430370 (E_RNA) where: Base-Base interactions energy: -1586.240 where: short stacking energy: -665.508 Base-Backbone interact. energy: 2.861 local terms energy: -694.051844 where: bonds (distance) C4'-P energy: -128.143 bonds (distance) P-C4' energy: -125.552 flat angles C4'-P-C4' energy: -160.896 flat angles P-C4'-P energy: -98.018 tors. eta vs tors. theta energy: -181.443 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -2146.504902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.504902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.742259 (E_RNA) where: Base-Base interactions energy: -1452.586 where: short stacking energy: -609.928 Base-Backbone interact. energy: -2.025 local terms energy: -694.131354 where: bonds (distance) C4'-P energy: -135.428 bonds (distance) P-C4' energy: -130.616 flat angles C4'-P-C4' energy: -164.498 flat angles P-C4'-P energy: -79.025 tors. eta vs tors. theta energy: -184.565 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -2061.523454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.523454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.691700 (E_RNA) where: Base-Base interactions energy: -1384.492 where: short stacking energy: -603.608 Base-Backbone interact. energy: 5.741 local terms energy: -685.940649 where: bonds (distance) C4'-P energy: -128.530 bonds (distance) P-C4' energy: -146.794 flat angles C4'-P-C4' energy: -162.350 flat angles P-C4'-P energy: -88.042 tors. eta vs tors. theta energy: -160.224 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1886.222024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.222024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.973473 (E_RNA) where: Base-Base interactions energy: -1254.607 where: short stacking energy: -510.909 Base-Backbone interact. energy: 0.828 local terms energy: -638.194756 where: bonds (distance) C4'-P energy: -129.748 bonds (distance) P-C4' energy: -145.269 flat angles C4'-P-C4' energy: -144.499 flat angles P-C4'-P energy: -89.939 tors. eta vs tors. theta energy: -128.739 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: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1783.564738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.564738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.438690 (E_RNA) where: Base-Base interactions energy: -1198.002 where: short stacking energy: -484.211 Base-Backbone interact. energy: -1.403 local terms energy: -590.034334 where: bonds (distance) C4'-P energy: -142.158 bonds (distance) P-C4' energy: -131.451 flat angles C4'-P-C4' energy: -126.495 flat angles P-C4'-P energy: -91.644 tors. eta vs tors. theta energy: -98.287 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2926.940336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.940336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.225941 (E_RNA) where: Base-Base interactions energy: -2029.385 where: short stacking energy: -860.268 Base-Backbone interact. energy: -2.354 local terms energy: -897.486880 where: bonds (distance) C4'-P energy: -166.111 bonds (distance) P-C4' energy: -165.034 flat angles C4'-P-C4' energy: -186.943 flat angles P-C4'-P energy: -124.472 tors. eta vs tors. theta energy: -254.927 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: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2758.635090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.635090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.050890 (E_RNA) where: Base-Base interactions energy: -1908.622 where: short stacking energy: -813.888 Base-Backbone interact. energy: 0.694 local terms energy: -852.123147 where: bonds (distance) C4'-P energy: -139.266 bonds (distance) P-C4' energy: -174.859 flat angles C4'-P-C4' energy: -170.080 flat angles P-C4'-P energy: -129.388 tors. eta vs tors. theta energy: -238.531 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2689.568727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.568727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.544348 (E_RNA) where: Base-Base interactions energy: -1851.822 where: short stacking energy: -787.157 Base-Backbone interact. energy: 0.322 local terms energy: -839.044533 where: bonds (distance) C4'-P energy: -155.670 bonds (distance) P-C4' energy: -160.423 flat angles C4'-P-C4' energy: -172.456 flat angles P-C4'-P energy: -118.357 tors. eta vs tors. theta energy: -232.138 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2481.461833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.461833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.532825 (E_RNA) where: Base-Base interactions energy: -1697.930 where: short stacking energy: -740.363 Base-Backbone interact. energy: 0.295 local terms energy: -785.897537 where: bonds (distance) C4'-P energy: -142.633 bonds (distance) P-C4' energy: -157.532 flat angles C4'-P-C4' energy: -164.676 flat angles P-C4'-P energy: -109.621 tors. eta vs tors. theta energy: -211.436 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: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2423.167434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.167434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.062120 (E_RNA) where: Base-Base interactions energy: -1666.884 where: short stacking energy: -719.548 Base-Backbone interact. energy: -1.277 local terms energy: -756.901510 where: bonds (distance) C4'-P energy: -135.505 bonds (distance) P-C4' energy: -141.996 flat angles C4'-P-C4' energy: -161.178 flat angles P-C4'-P energy: -120.326 tors. eta vs tors. theta energy: -197.896 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -2257.543059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.543059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.748375 (E_RNA) where: Base-Base interactions energy: -1549.772 where: short stacking energy: -659.078 Base-Backbone interact. energy: -3.104 local terms energy: -705.872064 where: bonds (distance) C4'-P energy: -94.399 bonds (distance) P-C4' energy: -147.317 flat angles C4'-P-C4' energy: -163.779 flat angles P-C4'-P energy: -100.250 tors. eta vs tors. theta energy: -200.127 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -2089.739625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.739625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.923146 (E_RNA) where: Base-Base interactions energy: -1387.621 where: short stacking energy: -583.461 Base-Backbone interact. energy: 1.233 local terms energy: -704.535013 where: bonds (distance) C4'-P energy: -137.680 bonds (distance) P-C4' energy: -128.858 flat angles C4'-P-C4' energy: -157.036 flat angles P-C4'-P energy: -100.978 tors. eta vs tors. theta energy: -179.983 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -2031.801615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.801615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.002407 (E_RNA) where: Base-Base interactions energy: -1350.058 where: short stacking energy: -576.576 Base-Backbone interact. energy: 1.860 local terms energy: -685.803835 where: bonds (distance) C4'-P energy: -138.305 bonds (distance) P-C4' energy: -126.829 flat angles C4'-P-C4' energy: -173.084 flat angles P-C4'-P energy: -94.095 tors. eta vs tors. theta energy: -153.491 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1945.919136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.919136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.869640 (E_RNA) where: Base-Base interactions energy: -1305.487 where: short stacking energy: -543.547 Base-Backbone interact. energy: -3.399 local terms energy: -642.984070 where: bonds (distance) C4'-P energy: -148.038 bonds (distance) P-C4' energy: -125.727 flat angles C4'-P-C4' energy: -136.141 flat angles P-C4'-P energy: -90.706 tors. eta vs tors. theta energy: -142.372 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1832.978608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.978608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.504196 (E_RNA) where: Base-Base interactions energy: -1253.155 where: short stacking energy: -511.666 Base-Backbone interact. energy: -2.408 local terms energy: -581.941955 where: bonds (distance) C4'-P energy: -123.713 bonds (distance) P-C4' energy: -136.723 flat angles C4'-P-C4' energy: -129.664 flat angles P-C4'-P energy: -79.980 tors. eta vs tors. theta energy: -111.862 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2910.094097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.094097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.895174 (E_RNA) where: Base-Base interactions energy: -2020.051 where: short stacking energy: -843.217 Base-Backbone interact. energy: -7.260 local terms energy: -884.583714 where: bonds (distance) C4'-P energy: -171.339 bonds (distance) P-C4' energy: -163.157 flat angles C4'-P-C4' energy: -181.825 flat angles P-C4'-P energy: -117.589 tors. eta vs tors. theta energy: -250.674 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2724.892590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.892590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.070373 (E_RNA) where: Base-Base interactions energy: -1864.717 where: short stacking energy: -819.892 Base-Backbone interact. energy: 1.982 local terms energy: -863.336150 where: bonds (distance) C4'-P energy: -136.746 bonds (distance) P-C4' energy: -166.042 flat angles C4'-P-C4' energy: -192.017 flat angles P-C4'-P energy: -121.365 tors. eta vs tors. theta energy: -247.167 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2720.295187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.295187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.529460 (E_RNA) where: Base-Base interactions energy: -1861.674 where: short stacking energy: -769.058 Base-Backbone interact. energy: -1.538 local terms energy: -859.317002 where: bonds (distance) C4'-P energy: -150.347 bonds (distance) P-C4' energy: -168.760 flat angles C4'-P-C4' energy: -179.659 flat angles P-C4'-P energy: -134.234 tors. eta vs tors. theta energy: -226.317 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2458.646342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.646342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.931110 (E_RNA) where: Base-Base interactions energy: -1696.096 where: short stacking energy: -720.476 Base-Backbone interact. energy: -0.120 local terms energy: -764.714813 where: bonds (distance) C4'-P energy: -136.859 bonds (distance) P-C4' energy: -147.993 flat angles C4'-P-C4' energy: -152.885 flat angles P-C4'-P energy: -119.545 tors. eta vs tors. theta energy: -207.433 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2400.482593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.482593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.603491 (E_RNA) where: Base-Base interactions energy: -1651.686 where: short stacking energy: -702.808 Base-Backbone interact. energy: -2.490 local terms energy: -749.427171 where: bonds (distance) C4'-P energy: -153.750 bonds (distance) P-C4' energy: -144.490 flat angles C4'-P-C4' energy: -157.651 flat angles P-C4'-P energy: -100.968 tors. eta vs tors. theta energy: -192.568 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -2262.137675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.137675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.400478 (E_RNA) where: Base-Base interactions energy: -1538.027 where: short stacking energy: -631.558 Base-Backbone interact. energy: -3.048 local terms energy: -724.325511 where: bonds (distance) C4'-P energy: -145.619 bonds (distance) P-C4' energy: -141.882 flat angles C4'-P-C4' energy: -158.329 flat angles P-C4'-P energy: -102.185 tors. eta vs tors. theta energy: -176.311 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -2104.211037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.211037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.228807 (E_RNA) where: Base-Base interactions energy: -1411.633 where: short stacking energy: -611.935 Base-Backbone interact. energy: -0.074 local terms energy: -694.522305 where: bonds (distance) C4'-P energy: -117.996 bonds (distance) P-C4' energy: -150.246 flat angles C4'-P-C4' energy: -154.900 flat angles P-C4'-P energy: -101.067 tors. eta vs tors. theta energy: -170.313 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -2048.190763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.190763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.277036 (E_RNA) where: Base-Base interactions energy: -1370.631 where: short stacking energy: -603.953 Base-Backbone interact. energy: -2.347 local terms energy: -678.298570 where: bonds (distance) C4'-P energy: -114.585 bonds (distance) P-C4' energy: -161.616 flat angles C4'-P-C4' energy: -147.487 flat angles P-C4'-P energy: -104.429 tors. eta vs tors. theta energy: -150.181 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1986.315645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.315645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.709352 (E_RNA) where: Base-Base interactions energy: -1329.535 where: short stacking energy: -549.304 Base-Backbone interact. energy: 1.781 local terms energy: -662.955144 where: bonds (distance) C4'-P energy: -133.516 bonds (distance) P-C4' energy: -159.457 flat angles C4'-P-C4' energy: -129.789 flat angles P-C4'-P energy: -101.375 tors. eta vs tors. theta energy: -138.819 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1843.240866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.240866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.698755 (E_RNA) where: Base-Base interactions energy: -1276.482 where: short stacking energy: -553.045 Base-Backbone interact. energy: 3.932 local terms energy: -574.148863 where: bonds (distance) C4'-P energy: -120.183 bonds (distance) P-C4' energy: -125.835 flat angles C4'-P-C4' energy: -125.087 flat angles P-C4'-P energy: -75.024 tors. eta vs tors. theta energy: -128.019 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: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2919.707265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.707265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.525418 (E_RNA) where: Base-Base interactions energy: -2032.438 where: short stacking energy: -851.322 Base-Backbone interact. energy: -3.200 local terms energy: -886.887579 where: bonds (distance) C4'-P energy: -161.756 bonds (distance) P-C4' energy: -160.809 flat angles C4'-P-C4' energy: -187.168 flat angles P-C4'-P energy: -126.187 tors. eta vs tors. theta energy: -250.968 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2678.720554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.720554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.778709 (E_RNA) where: Base-Base interactions energy: -1843.906 where: short stacking energy: -777.128 Base-Backbone interact. energy: -0.386 local terms energy: -835.487396 where: bonds (distance) C4'-P energy: -158.366 bonds (distance) P-C4' energy: -159.178 flat angles C4'-P-C4' energy: -175.317 flat angles P-C4'-P energy: -124.560 tors. eta vs tors. theta energy: -218.066 Dist. restrs. and SS energy: 1.058 (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: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2690.097832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.097832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.957600 (E_RNA) where: Base-Base interactions energy: -1879.501 where: short stacking energy: -775.839 Base-Backbone interact. energy: -1.773 local terms energy: -811.683671 where: bonds (distance) C4'-P energy: -142.780 bonds (distance) P-C4' energy: -148.147 flat angles C4'-P-C4' energy: -181.855 flat angles P-C4'-P energy: -114.285 tors. eta vs tors. theta energy: -224.617 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2486.844748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.844748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.899164 (E_RNA) where: Base-Base interactions energy: -1719.171 where: short stacking energy: -733.350 Base-Backbone interact. energy: 3.410 local terms energy: -772.138530 where: bonds (distance) C4'-P energy: -152.655 bonds (distance) P-C4' energy: -146.891 flat angles C4'-P-C4' energy: -159.030 flat angles P-C4'-P energy: -114.224 tors. eta vs tors. theta energy: -199.338 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -2423.991580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.991580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.801673 (E_RNA) where: Base-Base interactions energy: -1662.903 where: short stacking energy: -688.945 Base-Backbone interact. energy: -3.850 local terms energy: -760.048219 where: bonds (distance) C4'-P energy: -147.722 bonds (distance) P-C4' energy: -138.341 flat angles C4'-P-C4' energy: -173.315 flat angles P-C4'-P energy: -110.460 tors. eta vs tors. theta energy: -190.211 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -2244.196765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.196765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.808806 (E_RNA) where: Base-Base interactions energy: -1553.234 where: short stacking energy: -655.045 Base-Backbone interact. energy: -1.190 local terms energy: -692.384158 where: bonds (distance) C4'-P energy: -143.123 bonds (distance) P-C4' energy: -128.414 flat angles C4'-P-C4' energy: -151.264 flat angles P-C4'-P energy: -93.362 tors. eta vs tors. theta energy: -176.222 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: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -2099.222373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.222373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.637912 (E_RNA) where: Base-Base interactions energy: -1425.688 where: short stacking energy: -597.628 Base-Backbone interact. energy: 4.957 local terms energy: -679.907203 where: bonds (distance) C4'-P energy: -131.362 bonds (distance) P-C4' energy: -154.113 flat angles C4'-P-C4' energy: -141.629 flat angles P-C4'-P energy: -88.499 tors. eta vs tors. theta energy: -164.304 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -2003.184766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.184766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.728116 (E_RNA) where: Base-Base interactions energy: -1346.408 where: short stacking energy: -569.392 Base-Backbone interact. energy: -1.900 local terms energy: -657.419577 where: bonds (distance) C4'-P energy: -112.714 bonds (distance) P-C4' energy: -146.401 flat angles C4'-P-C4' energy: -156.678 flat angles P-C4'-P energy: -96.462 tors. eta vs tors. theta energy: -145.164 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1914.089274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.089274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.925502 (E_RNA) where: Base-Base interactions energy: -1310.075 where: short stacking energy: -547.385 Base-Backbone interact. energy: 5.387 local terms energy: -614.237528 where: bonds (distance) C4'-P energy: -119.816 bonds (distance) P-C4' energy: -133.356 flat angles C4'-P-C4' energy: -136.079 flat angles P-C4'-P energy: -97.167 tors. eta vs tors. theta energy: -127.820 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: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1857.608227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.608227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.774417 (E_RNA) where: Base-Base interactions energy: -1273.944 where: short stacking energy: -531.718 Base-Backbone interact. energy: 7.554 local terms energy: -594.384439 where: bonds (distance) C4'-P energy: -123.359 bonds (distance) P-C4' energy: -138.928 flat angles C4'-P-C4' energy: -135.918 flat angles P-C4'-P energy: -72.467 tors. eta vs tors. theta energy: -123.712 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: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2918.346486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.346486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.726309 (E_RNA) where: Base-Base interactions energy: -2038.988 where: short stacking energy: -858.717 Base-Backbone interact. energy: -1.372 local terms energy: -880.366823 where: bonds (distance) C4'-P energy: -166.343 bonds (distance) P-C4' energy: -164.085 flat angles C4'-P-C4' energy: -179.943 flat angles P-C4'-P energy: -111.046 tors. eta vs tors. theta energy: -258.950 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2741.995706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.995706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.638188 (E_RNA) where: Base-Base interactions energy: -1896.924 where: short stacking energy: -817.667 Base-Backbone interact. energy: -0.574 local terms energy: -846.139533 where: bonds (distance) C4'-P energy: -143.622 bonds (distance) P-C4' energy: -160.781 flat angles C4'-P-C4' energy: -180.763 flat angles P-C4'-P energy: -116.722 tors. eta vs tors. theta energy: -244.250 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2609.809821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.809821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.339765 (E_RNA) where: Base-Base interactions energy: -1778.972 where: short stacking energy: -730.943 Base-Backbone interact. energy: -2.505 local terms energy: -829.863553 where: bonds (distance) C4'-P energy: -144.768 bonds (distance) P-C4' energy: -171.891 flat angles C4'-P-C4' energy: -185.991 flat angles P-C4'-P energy: -114.444 tors. eta vs tors. theta energy: -212.769 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2479.540412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.540412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.496791 (E_RNA) where: Base-Base interactions energy: -1701.028 where: short stacking energy: -716.780 Base-Backbone interact. energy: 6.677 local terms energy: -788.146242 where: bonds (distance) C4'-P energy: -139.887 bonds (distance) P-C4' energy: -158.013 flat angles C4'-P-C4' energy: -171.576 flat angles P-C4'-P energy: -110.154 tors. eta vs tors. theta energy: -208.517 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2412.826208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.826208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.112808 (E_RNA) where: Base-Base interactions energy: -1674.749 where: short stacking energy: -718.865 Base-Backbone interact. energy: 5.204 local terms energy: -745.567540 where: bonds (distance) C4'-P energy: -135.316 bonds (distance) P-C4' energy: -144.878 flat angles C4'-P-C4' energy: -174.275 flat angles P-C4'-P energy: -106.334 tors. eta vs tors. theta energy: -184.765 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: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -2272.587989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.587989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.588295 (E_RNA) where: Base-Base interactions energy: -1577.553 where: short stacking energy: -660.791 Base-Backbone interact. energy: 0.637 local terms energy: -698.672879 where: bonds (distance) C4'-P energy: -129.958 bonds (distance) P-C4' energy: -147.774 flat angles C4'-P-C4' energy: -136.969 flat angles P-C4'-P energy: -109.139 tors. eta vs tors. theta energy: -174.831 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -2079.611201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.611201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.521639 (E_RNA) where: Base-Base interactions energy: -1377.273 where: short stacking energy: -579.796 Base-Backbone interact. energy: -1.829 local terms energy: -702.419053 where: bonds (distance) C4'-P energy: -155.590 bonds (distance) P-C4' energy: -123.848 flat angles C4'-P-C4' energy: -161.658 flat angles P-C4'-P energy: -103.018 tors. eta vs tors. theta energy: -158.306 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: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -2058.397344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.397344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.542217 (E_RNA) where: Base-Base interactions energy: -1392.670 where: short stacking energy: -589.154 Base-Backbone interact. energy: -0.572 local terms energy: -668.300391 where: bonds (distance) C4'-P energy: -135.437 bonds (distance) P-C4' energy: -124.367 flat angles C4'-P-C4' energy: -156.425 flat angles P-C4'-P energy: -92.027 tors. eta vs tors. theta energy: -160.044 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1965.738971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.738971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.630752 (E_RNA) where: Base-Base interactions energy: -1328.415 where: short stacking energy: -554.369 Base-Backbone interact. energy: 0.826 local terms energy: -643.041490 where: bonds (distance) C4'-P energy: -142.791 bonds (distance) P-C4' energy: -125.028 flat angles C4'-P-C4' energy: -138.327 flat angles P-C4'-P energy: -82.429 tors. eta vs tors. theta energy: -154.467 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: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1863.337605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.337605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.010951 (E_RNA) where: Base-Base interactions energy: -1245.954 where: short stacking energy: -526.742 Base-Backbone interact. energy: 5.441 local terms energy: -625.497919 where: bonds (distance) C4'-P energy: -121.199 bonds (distance) P-C4' energy: -133.578 flat angles C4'-P-C4' energy: -146.152 flat angles P-C4'-P energy: -93.860 tors. eta vs tors. theta energy: -130.710 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2903.358535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.358535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.597364 (E_RNA) where: Base-Base interactions energy: -1997.651 where: short stacking energy: -812.039 Base-Backbone interact. energy: -1.635 local terms energy: -905.311418 where: bonds (distance) C4'-P energy: -173.443 bonds (distance) P-C4' energy: -180.043 flat angles C4'-P-C4' energy: -184.233 flat angles P-C4'-P energy: -122.481 tors. eta vs tors. theta energy: -245.110 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2765.324775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.324775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.899890 (E_RNA) where: Base-Base interactions energy: -1921.507 where: short stacking energy: -792.016 Base-Backbone interact. energy: 2.856 local terms energy: -848.249023 where: bonds (distance) C4'-P energy: -158.260 bonds (distance) P-C4' energy: -154.674 flat angles C4'-P-C4' energy: -182.303 flat angles P-C4'-P energy: -134.544 tors. eta vs tors. theta energy: -218.469 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2605.331455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.331455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.920384 (E_RNA) where: Base-Base interactions energy: -1819.863 where: short stacking energy: -766.211 Base-Backbone interact. energy: -0.706 local terms energy: -786.350774 where: bonds (distance) C4'-P energy: -133.233 bonds (distance) P-C4' energy: -141.976 flat angles C4'-P-C4' energy: -165.240 flat angles P-C4'-P energy: -123.836 tors. eta vs tors. theta energy: -222.065 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2417.794574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.794574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.968640 (E_RNA) where: Base-Base interactions energy: -1666.222 where: short stacking energy: -708.880 Base-Backbone interact. energy: -2.453 local terms energy: -751.293727 where: bonds (distance) C4'-P energy: -136.499 bonds (distance) P-C4' energy: -151.441 flat angles C4'-P-C4' energy: -170.143 flat angles P-C4'-P energy: -103.214 tors. eta vs tors. theta energy: -189.996 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2439.892561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.892561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.660108 (E_RNA) where: Base-Base interactions energy: -1661.191 where: short stacking energy: -708.124 Base-Backbone interact. energy: -1.106 local terms energy: -780.363377 where: bonds (distance) C4'-P energy: -122.749 bonds (distance) P-C4' energy: -171.420 flat angles C4'-P-C4' energy: -171.263 flat angles P-C4'-P energy: -109.439 tors. eta vs tors. theta energy: -205.492 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -2191.648616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.648616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.600557 (E_RNA) where: Base-Base interactions energy: -1491.753 where: short stacking energy: -630.464 Base-Backbone interact. energy: -3.978 local terms energy: -698.869394 where: bonds (distance) C4'-P energy: -148.580 bonds (distance) P-C4' energy: -141.950 flat angles C4'-P-C4' energy: -159.525 flat angles P-C4'-P energy: -89.425 tors. eta vs tors. theta energy: -159.389 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: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -2143.175626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.175626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.076916 (E_RNA) where: Base-Base interactions energy: -1422.447 where: short stacking energy: -613.852 Base-Backbone interact. energy: -1.923 local terms energy: -720.706124 where: bonds (distance) C4'-P energy: -133.156 bonds (distance) P-C4' energy: -152.257 flat angles C4'-P-C4' energy: -156.574 flat angles P-C4'-P energy: -101.491 tors. eta vs tors. theta energy: -177.229 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: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -2037.541790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.541790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.716184 (E_RNA) where: Base-Base interactions energy: -1352.695 where: short stacking energy: -558.685 Base-Backbone interact. energy: -4.906 local terms energy: -682.115031 where: bonds (distance) C4'-P energy: -131.934 bonds (distance) P-C4' energy: -130.729 flat angles C4'-P-C4' energy: -156.681 flat angles P-C4'-P energy: -101.982 tors. eta vs tors. theta energy: -160.789 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1960.791633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.791633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.163311 (E_RNA) where: Base-Base interactions energy: -1391.311 where: short stacking energy: -561.529 Base-Backbone interact. energy: -1.172 local terms energy: -571.679846 where: bonds (distance) C4'-P energy: -121.390 bonds (distance) P-C4' energy: -112.513 flat angles C4'-P-C4' energy: -130.349 flat angles P-C4'-P energy: -86.419 tors. eta vs tors. theta energy: -121.008 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1879.036771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.036771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.892885 (E_RNA) where: Base-Base interactions energy: -1299.342 where: short stacking energy: -529.137 Base-Backbone interact. energy: 5.103 local terms energy: -588.653733 where: bonds (distance) C4'-P energy: -116.888 bonds (distance) P-C4' energy: -132.615 flat angles C4'-P-C4' energy: -128.006 flat angles P-C4'-P energy: -64.843 tors. eta vs tors. theta energy: -146.302 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: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2910.267150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.267150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.042425 (E_RNA) where: Base-Base interactions energy: -2029.168 where: short stacking energy: -848.303 Base-Backbone interact. energy: -9.553 local terms energy: -873.321606 where: bonds (distance) C4'-P energy: -158.159 bonds (distance) P-C4' energy: -150.313 flat angles C4'-P-C4' energy: -185.384 flat angles P-C4'-P energy: -127.766 tors. eta vs tors. theta energy: -251.700 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2759.355311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.355311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.736619 (E_RNA) where: Base-Base interactions energy: -1941.625 where: short stacking energy: -824.694 Base-Backbone interact. energy: -1.585 local terms energy: -817.525719 where: bonds (distance) C4'-P energy: -160.621 bonds (distance) P-C4' energy: -151.223 flat angles C4'-P-C4' energy: -165.199 flat angles P-C4'-P energy: -116.091 tors. eta vs tors. theta energy: -224.392 Dist. restrs. and SS energy: 1.381 (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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2655.946411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.946411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.525649 (E_RNA) where: Base-Base interactions energy: -1833.038 where: short stacking energy: -773.584 Base-Backbone interact. energy: -4.912 local terms energy: -819.576428 where: bonds (distance) C4'-P energy: -151.892 bonds (distance) P-C4' energy: -137.002 flat angles C4'-P-C4' energy: -179.584 flat angles P-C4'-P energy: -121.938 tors. eta vs tors. theta energy: -229.161 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2475.459449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.459449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.664990 (E_RNA) where: Base-Base interactions energy: -1680.421 where: short stacking energy: -705.276 Base-Backbone interact. energy: 0.837 local terms energy: -797.080546 where: bonds (distance) C4'-P energy: -165.895 bonds (distance) P-C4' energy: -144.295 flat angles C4'-P-C4' energy: -158.327 flat angles P-C4'-P energy: -118.082 tors. eta vs tors. theta energy: -210.481 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2391.093636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.093636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.871688 (E_RNA) where: Base-Base interactions energy: -1598.368 where: short stacking energy: -702.414 Base-Backbone interact. energy: -0.931 local terms energy: -793.572406 where: bonds (distance) C4'-P energy: -160.272 bonds (distance) P-C4' energy: -167.223 flat angles C4'-P-C4' energy: -150.618 flat angles P-C4'-P energy: -110.661 tors. eta vs tors. theta energy: -204.799 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: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -2228.795105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.795105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.021330 (E_RNA) where: Base-Base interactions energy: -1526.499 where: short stacking energy: -668.933 Base-Backbone interact. energy: -2.213 local terms energy: -702.309300 where: bonds (distance) C4'-P energy: -141.139 bonds (distance) P-C4' energy: -130.946 flat angles C4'-P-C4' energy: -156.312 flat angles P-C4'-P energy: -88.275 tors. eta vs tors. theta energy: -185.638 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -2078.743323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.743323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.488612 (E_RNA) where: Base-Base interactions energy: -1399.653 where: short stacking energy: -598.312 Base-Backbone interact. energy: -4.968 local terms energy: -676.867952 where: bonds (distance) C4'-P energy: -134.808 bonds (distance) P-C4' energy: -150.181 flat angles C4'-P-C4' energy: -153.587 flat angles P-C4'-P energy: -93.266 tors. eta vs tors. theta energy: -145.025 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -2009.136507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.136507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.404062 (E_RNA) where: Base-Base interactions energy: -1349.768 where: short stacking energy: -558.484 Base-Backbone interact. energy: -2.214 local terms energy: -662.422362 where: bonds (distance) C4'-P energy: -138.552 bonds (distance) P-C4' energy: -137.755 flat angles C4'-P-C4' energy: -157.700 flat angles P-C4'-P energy: -86.939 tors. eta vs tors. theta energy: -141.476 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: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1975.326104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.326104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.740532 (E_RNA) where: Base-Base interactions energy: -1354.685 where: short stacking energy: -548.402 Base-Backbone interact. energy: 3.260 local terms energy: -628.315124 where: bonds (distance) C4'-P energy: -113.979 bonds (distance) P-C4' energy: -135.480 flat angles C4'-P-C4' energy: -144.926 flat angles P-C4'-P energy: -87.745 tors. eta vs tors. theta energy: -146.184 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1887.241673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.241673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.669676 (E_RNA) where: Base-Base interactions energy: -1293.686 where: short stacking energy: -535.191 Base-Backbone interact. energy: -4.307 local terms energy: -591.677525 where: bonds (distance) C4'-P energy: -130.710 bonds (distance) P-C4' energy: -128.659 flat angles C4'-P-C4' energy: -119.723 flat angles P-C4'-P energy: -83.947 tors. eta vs tors. theta energy: -128.638 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2918.305639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.305639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.032699 (E_RNA) where: Base-Base interactions energy: -2008.225 where: short stacking energy: -847.645 Base-Backbone interact. energy: -5.151 local terms energy: -905.656073 where: bonds (distance) C4'-P energy: -161.806 bonds (distance) P-C4' energy: -166.010 flat angles C4'-P-C4' energy: -190.926 flat angles P-C4'-P energy: -133.333 tors. eta vs tors. theta energy: -253.582 Dist. restrs. and SS energy: 0.727 (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: 200 Temperature: 0.950000 Total energy: -2767.982720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.982720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.207493 (E_RNA) where: Base-Base interactions energy: -1914.173 where: short stacking energy: -817.142 Base-Backbone interact. energy: -1.140 local terms energy: -853.894253 where: bonds (distance) C4'-P energy: -143.758 bonds (distance) P-C4' energy: -154.598 flat angles C4'-P-C4' energy: -189.597 flat angles P-C4'-P energy: -124.814 tors. eta vs tors. theta energy: -241.127 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2618.271012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.271012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.875611 (E_RNA) where: Base-Base interactions energy: -1773.439 where: short stacking energy: -744.849 Base-Backbone interact. energy: -5.165 local terms energy: -841.271796 where: bonds (distance) C4'-P energy: -157.388 bonds (distance) P-C4' energy: -157.119 flat angles C4'-P-C4' energy: -173.778 flat angles P-C4'-P energy: -131.178 tors. eta vs tors. theta energy: -221.808 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2424.667655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.667655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.155831 (E_RNA) where: Base-Base interactions energy: -1629.883 where: short stacking energy: -692.935 Base-Backbone interact. energy: -3.193 local terms energy: -794.079629 where: bonds (distance) C4'-P energy: -159.655 bonds (distance) P-C4' energy: -150.023 flat angles C4'-P-C4' energy: -168.592 flat angles P-C4'-P energy: -118.694 tors. eta vs tors. theta energy: -197.116 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: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2437.310528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.310528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.340696 (E_RNA) where: Base-Base interactions energy: -1668.002 where: short stacking energy: -696.622 Base-Backbone interact. energy: 0.481 local terms energy: -771.820137 where: bonds (distance) C4'-P energy: -143.549 bonds (distance) P-C4' energy: -143.854 flat angles C4'-P-C4' energy: -173.647 flat angles P-C4'-P energy: -112.918 tors. eta vs tors. theta energy: -197.852 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: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -2272.113045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.113045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.180184 (E_RNA) where: Base-Base interactions energy: -1543.820 where: short stacking energy: -646.333 Base-Backbone interact. energy: -5.657 local terms energy: -725.703163 where: bonds (distance) C4'-P energy: -136.583 bonds (distance) P-C4' energy: -136.012 flat angles C4'-P-C4' energy: -161.884 flat angles P-C4'-P energy: -118.552 tors. eta vs tors. theta energy: -172.672 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -2129.454696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.454696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.191256 (E_RNA) where: Base-Base interactions energy: -1455.776 where: short stacking energy: -629.372 Base-Backbone interact. energy: 1.780 local terms energy: -677.194657 where: bonds (distance) C4'-P energy: -129.750 bonds (distance) P-C4' energy: -131.770 flat angles C4'-P-C4' energy: -167.515 flat angles P-C4'-P energy: -78.332 tors. eta vs tors. theta energy: -169.828 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: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -2013.992923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.992923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.796043 (E_RNA) where: Base-Base interactions energy: -1354.229 where: short stacking energy: -591.047 Base-Backbone interact. energy: 0.373 local terms energy: -662.939351 where: bonds (distance) C4'-P energy: -129.185 bonds (distance) P-C4' energy: -153.676 flat angles C4'-P-C4' energy: -133.833 flat angles P-C4'-P energy: -87.325 tors. eta vs tors. theta energy: -158.920 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1939.993540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.993540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.550134 (E_RNA) where: Base-Base interactions energy: -1322.004 where: short stacking energy: -562.599 Base-Backbone interact. energy: -2.491 local terms energy: -619.054861 where: bonds (distance) C4'-P energy: -118.367 bonds (distance) P-C4' energy: -128.213 flat angles C4'-P-C4' energy: -136.520 flat angles P-C4'-P energy: -91.060 tors. eta vs tors. theta energy: -144.895 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1838.034558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.034558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.932242 (E_RNA) where: Base-Base interactions energy: -1271.268 where: short stacking energy: -535.121 Base-Backbone interact. energy: -2.400 local terms energy: -576.264218 where: bonds (distance) C4'-P energy: -86.560 bonds (distance) P-C4' energy: -122.925 flat angles C4'-P-C4' energy: -137.497 flat angles P-C4'-P energy: -105.905 tors. eta vs tors. theta energy: -123.377 Dist. restrs. and SS energy: 11.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2923.414768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.414768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.252946 (E_RNA) where: Base-Base interactions energy: -2031.323 where: short stacking energy: -853.815 Base-Backbone interact. energy: -4.659 local terms energy: -889.270796 where: bonds (distance) C4'-P energy: -165.380 bonds (distance) P-C4' energy: -157.089 flat angles C4'-P-C4' energy: -192.258 flat angles P-C4'-P energy: -122.323 tors. eta vs tors. theta energy: -252.221 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2785.358121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.358121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.904086 (E_RNA) where: Base-Base interactions energy: -1937.404 where: short stacking energy: -804.352 Base-Backbone interact. energy: -2.268 local terms energy: -847.231940 where: bonds (distance) C4'-P energy: -159.694 bonds (distance) P-C4' energy: -162.284 flat angles C4'-P-C4' energy: -170.298 flat angles P-C4'-P energy: -127.767 tors. eta vs tors. theta energy: -227.188 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2640.459099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.459099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.783382 (E_RNA) where: Base-Base interactions energy: -1817.342 where: short stacking energy: -756.198 Base-Backbone interact. energy: -1.495 local terms energy: -822.946761 where: bonds (distance) C4'-P energy: -163.107 bonds (distance) P-C4' energy: -144.392 flat angles C4'-P-C4' energy: -168.797 flat angles P-C4'-P energy: -117.223 tors. eta vs tors. theta energy: -229.428 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2501.008452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.008452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.668804 (E_RNA) where: Base-Base interactions energy: -1702.972 where: short stacking energy: -742.676 Base-Backbone interact. energy: -0.100 local terms energy: -799.597303 where: bonds (distance) C4'-P energy: -162.762 bonds (distance) P-C4' energy: -131.760 flat angles C4'-P-C4' energy: -171.842 flat angles P-C4'-P energy: -117.397 tors. eta vs tors. theta energy: -215.835 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2434.976737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.976737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.415048 (E_RNA) where: Base-Base interactions energy: -1669.421 where: short stacking energy: -729.591 Base-Backbone interact. energy: -3.532 local terms energy: -763.462627 where: bonds (distance) C4'-P energy: -139.850 bonds (distance) P-C4' energy: -137.211 flat angles C4'-P-C4' energy: -174.225 flat angles P-C4'-P energy: -99.560 tors. eta vs tors. theta energy: -212.617 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2246.947313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.947313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.659469 (E_RNA) where: Base-Base interactions energy: -1523.334 where: short stacking energy: -648.319 Base-Backbone interact. energy: -1.106 local terms energy: -725.219518 where: bonds (distance) C4'-P energy: -115.039 bonds (distance) P-C4' energy: -135.038 flat angles C4'-P-C4' energy: -162.362 flat angles P-C4'-P energy: -125.115 tors. eta vs tors. theta energy: -187.666 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: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -2105.931835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.931835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.176280 (E_RNA) where: Base-Base interactions energy: -1420.269 where: short stacking energy: -634.922 Base-Backbone interact. energy: -0.057 local terms energy: -687.850310 where: bonds (distance) C4'-P energy: -133.218 bonds (distance) P-C4' energy: -146.730 flat angles C4'-P-C4' energy: -143.178 flat angles P-C4'-P energy: -88.397 tors. eta vs tors. theta energy: -176.328 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -2049.380779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.380779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.304689 (E_RNA) where: Base-Base interactions energy: -1362.751 where: short stacking energy: -590.938 Base-Backbone interact. energy: 0.834 local terms energy: -690.387355 where: bonds (distance) C4'-P energy: -135.881 bonds (distance) P-C4' energy: -136.801 flat angles C4'-P-C4' energy: -171.524 flat angles P-C4'-P energy: -85.774 tors. eta vs tors. theta energy: -160.407 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1975.088947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.088947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.188231 (E_RNA) where: Base-Base interactions energy: -1355.110 where: short stacking energy: -565.504 Base-Backbone interact. energy: -1.039 local terms energy: -622.038612 where: bonds (distance) C4'-P energy: -132.853 bonds (distance) P-C4' energy: -119.867 flat angles C4'-P-C4' energy: -145.032 flat angles P-C4'-P energy: -78.246 tors. eta vs tors. theta energy: -146.040 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1816.782538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.782538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.165084 (E_RNA) where: Base-Base interactions energy: -1254.759 where: short stacking energy: -499.177 Base-Backbone interact. energy: 1.157 local terms energy: -571.563178 where: bonds (distance) C4'-P energy: -131.446 bonds (distance) P-C4' energy: -131.355 flat angles C4'-P-C4' energy: -129.260 flat angles P-C4'-P energy: -57.159 tors. eta vs tors. theta energy: -122.342 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2906.949752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.949752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.770689 (E_RNA) where: Base-Base interactions energy: -2010.918 where: short stacking energy: -849.797 Base-Backbone interact. energy: -5.192 local terms energy: -892.659847 where: bonds (distance) C4'-P energy: -168.997 bonds (distance) P-C4' energy: -164.248 flat angles C4'-P-C4' energy: -183.499 flat angles P-C4'-P energy: -125.535 tors. eta vs tors. theta energy: -250.381 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2770.786377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.786377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.396996 (E_RNA) where: Base-Base interactions energy: -1933.803 where: short stacking energy: -815.543 Base-Backbone interact. energy: 2.384 local terms energy: -840.978227 where: bonds (distance) C4'-P energy: -153.560 bonds (distance) P-C4' energy: -160.620 flat angles C4'-P-C4' energy: -176.481 flat angles P-C4'-P energy: -115.735 tors. eta vs tors. theta energy: -234.581 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2656.067182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.067182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.623228 (E_RNA) where: Base-Base interactions energy: -1835.351 where: short stacking energy: -791.050 Base-Backbone interact. energy: -0.440 local terms energy: -822.832408 where: bonds (distance) C4'-P energy: -139.846 bonds (distance) P-C4' energy: -144.746 flat angles C4'-P-C4' energy: -180.725 flat angles P-C4'-P energy: -122.529 tors. eta vs tors. theta energy: -234.986 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2517.328457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.328457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.828742 (E_RNA) where: Base-Base interactions energy: -1712.495 where: short stacking energy: -760.816 Base-Backbone interact. energy: -0.267 local terms energy: -806.066755 where: bonds (distance) C4'-P energy: -151.983 bonds (distance) P-C4' energy: -143.116 flat angles C4'-P-C4' energy: -173.112 flat angles P-C4'-P energy: -108.079 tors. eta vs tors. theta energy: -229.777 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2346.720430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.720430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.721299 (E_RNA) where: Base-Base interactions energy: -1626.044 where: short stacking energy: -684.899 Base-Backbone interact. energy: -2.735 local terms energy: -719.942046 where: bonds (distance) C4'-P energy: -131.763 bonds (distance) P-C4' energy: -146.557 flat angles C4'-P-C4' energy: -140.978 flat angles P-C4'-P energy: -110.907 tors. eta vs tors. theta energy: -189.736 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2230.603529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.603529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.901877 (E_RNA) where: Base-Base interactions energy: -1521.137 where: short stacking energy: -651.902 Base-Backbone interact. energy: 1.871 local terms energy: -713.636553 where: bonds (distance) C4'-P energy: -127.414 bonds (distance) P-C4' energy: -143.022 flat angles C4'-P-C4' energy: -161.953 flat angles P-C4'-P energy: -105.816 tors. eta vs tors. theta energy: -175.431 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: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -2101.474595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.474595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.456137 (E_RNA) where: Base-Base interactions energy: -1405.322 where: short stacking energy: -595.938 Base-Backbone interact. energy: -4.034 local terms energy: -694.100619 where: bonds (distance) C4'-P energy: -134.152 bonds (distance) P-C4' energy: -145.772 flat angles C4'-P-C4' energy: -156.232 flat angles P-C4'-P energy: -97.938 tors. eta vs tors. theta energy: -160.007 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: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -2032.031428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.031428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.215238 (E_RNA) where: Base-Base interactions energy: -1375.048 where: short stacking energy: -604.517 Base-Backbone interact. energy: -1.989 local terms energy: -657.178345 where: bonds (distance) C4'-P energy: -134.657 bonds (distance) P-C4' energy: -131.041 flat angles C4'-P-C4' energy: -147.248 flat angles P-C4'-P energy: -90.381 tors. eta vs tors. theta energy: -153.851 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1927.465770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.465770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.515177 (E_RNA) where: Base-Base interactions energy: -1308.924 where: short stacking energy: -556.250 Base-Backbone interact. energy: -1.081 local terms energy: -621.510096 where: bonds (distance) C4'-P energy: -118.647 bonds (distance) P-C4' energy: -119.015 flat angles C4'-P-C4' energy: -149.876 flat angles P-C4'-P energy: -92.353 tors. eta vs tors. theta energy: -141.619 Dist. restrs. and SS energy: 4.049 (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: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1820.744233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.744233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.338510 (E_RNA) where: Base-Base interactions energy: -1234.878 where: short stacking energy: -509.137 Base-Backbone interact. energy: 0.550 local terms energy: -589.010280 where: bonds (distance) C4'-P energy: -113.511 bonds (distance) P-C4' energy: -140.111 flat angles C4'-P-C4' energy: -136.680 flat angles P-C4'-P energy: -87.693 tors. eta vs tors. theta energy: -111.014 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: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2920.085651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.085651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.589407 (E_RNA) where: Base-Base interactions energy: -2004.881 where: short stacking energy: -843.625 Base-Backbone interact. energy: -1.611 local terms energy: -914.097872 where: bonds (distance) C4'-P energy: -159.747 bonds (distance) P-C4' energy: -177.063 flat angles C4'-P-C4' energy: -193.834 flat angles P-C4'-P energy: -127.730 tors. eta vs tors. theta energy: -255.725 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2789.903618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.903618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.050991 (E_RNA) where: Base-Base interactions energy: -1942.246 where: short stacking energy: -805.995 Base-Backbone interact. energy: -0.899 local terms energy: -847.905524 where: bonds (distance) C4'-P energy: -150.856 bonds (distance) P-C4' energy: -159.143 flat angles C4'-P-C4' energy: -185.343 flat angles P-C4'-P energy: -121.978 tors. eta vs tors. theta energy: -230.586 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2669.890286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.890286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.673890 (E_RNA) where: Base-Base interactions energy: -1808.859 where: short stacking energy: -776.566 Base-Backbone interact. energy: -5.551 local terms energy: -859.263412 where: bonds (distance) C4'-P energy: -150.675 bonds (distance) P-C4' energy: -164.905 flat angles C4'-P-C4' energy: -171.988 flat angles P-C4'-P energy: -129.754 tors. eta vs tors. theta energy: -241.941 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2508.235499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.235499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.237726 (E_RNA) where: Base-Base interactions energy: -1717.443 where: short stacking energy: -737.653 Base-Backbone interact. energy: -2.229 local terms energy: -790.566309 where: bonds (distance) C4'-P energy: -140.682 bonds (distance) P-C4' energy: -145.733 flat angles C4'-P-C4' energy: -167.686 flat angles P-C4'-P energy: -108.841 tors. eta vs tors. theta energy: -227.624 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -2356.683283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.683283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.515265 (E_RNA) where: Base-Base interactions energy: -1642.096 where: short stacking energy: -657.960 Base-Backbone interact. energy: -1.221 local terms energy: -717.198281 where: bonds (distance) C4'-P energy: -128.857 bonds (distance) P-C4' energy: -136.596 flat angles C4'-P-C4' energy: -165.073 flat angles P-C4'-P energy: -103.469 tors. eta vs tors. theta energy: -183.203 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -2244.901004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.901004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.573937 (E_RNA) where: Base-Base interactions energy: -1524.966 where: short stacking energy: -654.102 Base-Backbone interact. energy: 4.327 local terms energy: -726.934942 where: bonds (distance) C4'-P energy: -133.680 bonds (distance) P-C4' energy: -135.110 flat angles C4'-P-C4' energy: -164.375 flat angles P-C4'-P energy: -110.663 tors. eta vs tors. theta energy: -183.107 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: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2120.401525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.401525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.297151 (E_RNA) where: Base-Base interactions energy: -1444.081 where: short stacking energy: -618.012 Base-Backbone interact. energy: -0.823 local terms energy: -677.392699 where: bonds (distance) C4'-P energy: -142.672 bonds (distance) P-C4' energy: -140.119 flat angles C4'-P-C4' energy: -142.232 flat angles P-C4'-P energy: -84.355 tors. eta vs tors. theta energy: -168.014 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -2039.574662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.574662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.357061 (E_RNA) where: Base-Base interactions energy: -1394.405 where: short stacking energy: -584.228 Base-Backbone interact. energy: 9.369 local terms energy: -658.320671 where: bonds (distance) C4'-P energy: -112.897 bonds (distance) P-C4' energy: -150.939 flat angles C4'-P-C4' energy: -144.598 flat angles P-C4'-P energy: -94.054 tors. eta vs tors. theta energy: -155.833 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1932.263479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.263479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.406396 (E_RNA) where: Base-Base interactions energy: -1290.886 where: short stacking energy: -538.371 Base-Backbone interact. energy: -4.180 local terms energy: -640.340095 where: bonds (distance) C4'-P energy: -125.542 bonds (distance) P-C4' energy: -150.109 flat angles C4'-P-C4' energy: -141.967 flat angles P-C4'-P energy: -87.262 tors. eta vs tors. theta energy: -135.459 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: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1852.974553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.974553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.874391 (E_RNA) where: Base-Base interactions energy: -1245.622 where: short stacking energy: -541.236 Base-Backbone interact. energy: -4.062 local terms energy: -610.189761 where: bonds (distance) C4'-P energy: -132.093 bonds (distance) P-C4' energy: -136.370 flat angles C4'-P-C4' energy: -138.544 flat angles P-C4'-P energy: -75.202 tors. eta vs tors. theta energy: -127.981 Dist. restrs. and SS energy: 6.900 (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: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2906.812721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.812721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.094174 (E_RNA) where: Base-Base interactions energy: -2010.059 where: short stacking energy: -836.513 Base-Backbone interact. energy: -1.231 local terms energy: -896.804102 where: bonds (distance) C4'-P energy: -158.234 bonds (distance) P-C4' energy: -181.389 flat angles C4'-P-C4' energy: -187.170 flat angles P-C4'-P energy: -120.767 tors. eta vs tors. theta energy: -249.244 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2788.139792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.139792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.667575 (E_RNA) where: Base-Base interactions energy: -1935.436 where: short stacking energy: -815.282 Base-Backbone interact. energy: 1.459 local terms energy: -855.690729 where: bonds (distance) C4'-P energy: -155.639 bonds (distance) P-C4' energy: -165.971 flat angles C4'-P-C4' energy: -173.729 flat angles P-C4'-P energy: -125.408 tors. eta vs tors. theta energy: -234.943 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2669.786708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.786708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.324398 (E_RNA) where: Base-Base interactions energy: -1790.750 where: short stacking energy: -775.113 Base-Backbone interact. energy: -1.145 local terms energy: -880.429752 where: bonds (distance) C4'-P energy: -160.141 bonds (distance) P-C4' energy: -176.703 flat angles C4'-P-C4' energy: -185.466 flat angles P-C4'-P energy: -123.702 tors. eta vs tors. theta energy: -234.418 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2478.047262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.047262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.330430 (E_RNA) where: Base-Base interactions energy: -1695.319 where: short stacking energy: -742.816 Base-Backbone interact. energy: 5.920 local terms energy: -789.931543 where: bonds (distance) C4'-P energy: -157.478 bonds (distance) P-C4' energy: -140.993 flat angles C4'-P-C4' energy: -147.637 flat angles P-C4'-P energy: -123.060 tors. eta vs tors. theta energy: -220.764 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -2308.529504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.529504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.685779 (E_RNA) where: Base-Base interactions energy: -1549.627 where: short stacking energy: -651.188 Base-Backbone interact. energy: 3.147 local terms energy: -764.206339 where: bonds (distance) C4'-P energy: -149.145 bonds (distance) P-C4' energy: -156.095 flat angles C4'-P-C4' energy: -167.843 flat angles P-C4'-P energy: -111.050 tors. eta vs tors. theta energy: -180.074 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -2259.395630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.395630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.022447 (E_RNA) where: Base-Base interactions energy: -1532.473 where: short stacking energy: -641.208 Base-Backbone interact. energy: 6.785 local terms energy: -736.334022 where: bonds (distance) C4'-P energy: -139.056 bonds (distance) P-C4' energy: -155.631 flat angles C4'-P-C4' energy: -162.179 flat angles P-C4'-P energy: -89.065 tors. eta vs tors. theta energy: -190.404 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -2095.661187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.661187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.854358 (E_RNA) where: Base-Base interactions energy: -1423.526 where: short stacking energy: -603.514 Base-Backbone interact. energy: 4.059 local terms energy: -678.386917 where: bonds (distance) C4'-P energy: -126.671 bonds (distance) P-C4' energy: -156.835 flat angles C4'-P-C4' energy: -135.691 flat angles P-C4'-P energy: -106.926 tors. eta vs tors. theta energy: -152.264 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -2021.726578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.726578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.900324 (E_RNA) where: Base-Base interactions energy: -1372.863 where: short stacking energy: -583.913 Base-Backbone interact. energy: 2.722 local terms energy: -653.759261 where: bonds (distance) C4'-P energy: -120.269 bonds (distance) P-C4' energy: -138.882 flat angles C4'-P-C4' energy: -142.182 flat angles P-C4'-P energy: -97.769 tors. eta vs tors. theta energy: -154.657 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1972.019862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.019862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.271570 (E_RNA) where: Base-Base interactions energy: -1330.764 where: short stacking energy: -532.652 Base-Backbone interact. energy: 10.885 local terms energy: -655.393255 where: bonds (distance) C4'-P energy: -133.795 bonds (distance) P-C4' energy: -124.292 flat angles C4'-P-C4' energy: -156.390 flat angles P-C4'-P energy: -88.653 tors. eta vs tors. theta energy: -152.264 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1874.427586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.427586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.429825 (E_RNA) where: Base-Base interactions energy: -1274.977 where: short stacking energy: -535.183 Base-Backbone interact. energy: -1.039 local terms energy: -601.413918 where: bonds (distance) C4'-P energy: -120.247 bonds (distance) P-C4' energy: -113.411 flat angles C4'-P-C4' energy: -135.465 flat angles P-C4'-P energy: -80.386 tors. eta vs tors. theta energy: -151.905 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2929.562626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.562626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.154389 (E_RNA) where: Base-Base interactions energy: -2035.691 where: short stacking energy: -865.837 Base-Backbone interact. energy: -3.135 local terms energy: -892.329096 where: bonds (distance) C4'-P energy: -157.419 bonds (distance) P-C4' energy: -156.467 flat angles C4'-P-C4' energy: -193.966 flat angles P-C4'-P energy: -123.892 tors. eta vs tors. theta energy: -260.585 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2784.345460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.345460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.751921 (E_RNA) where: Base-Base interactions energy: -1902.549 where: short stacking energy: -803.923 Base-Backbone interact. energy: 2.413 local terms energy: -885.616382 where: bonds (distance) C4'-P energy: -151.873 bonds (distance) P-C4' energy: -163.780 flat angles C4'-P-C4' energy: -194.012 flat angles P-C4'-P energy: -137.441 tors. eta vs tors. theta energy: -238.510 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2651.773218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.773218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.154800 (E_RNA) where: Base-Base interactions energy: -1808.191 where: short stacking energy: -773.103 Base-Backbone interact. energy: -2.975 local terms energy: -841.988625 where: bonds (distance) C4'-P energy: -160.075 bonds (distance) P-C4' energy: -149.054 flat angles C4'-P-C4' energy: -177.865 flat angles P-C4'-P energy: -119.821 tors. eta vs tors. theta energy: -235.172 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2487.849708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.849708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.505109 (E_RNA) where: Base-Base interactions energy: -1704.992 where: short stacking energy: -706.050 Base-Backbone interact. energy: -0.844 local terms energy: -784.669021 where: bonds (distance) C4'-P energy: -146.752 bonds (distance) P-C4' energy: -160.093 flat angles C4'-P-C4' energy: -172.362 flat angles P-C4'-P energy: -107.396 tors. eta vs tors. theta energy: -198.067 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2293.702355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.702355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.780015 (E_RNA) where: Base-Base interactions energy: -1550.785 where: short stacking energy: -652.539 Base-Backbone interact. energy: 2.468 local terms energy: -746.462461 where: bonds (distance) C4'-P energy: -130.063 bonds (distance) P-C4' energy: -160.740 flat angles C4'-P-C4' energy: -169.735 flat angles P-C4'-P energy: -105.529 tors. eta vs tors. theta energy: -180.396 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -2332.978614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.978614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.111155 (E_RNA) where: Base-Base interactions energy: -1554.288 where: short stacking energy: -654.238 Base-Backbone interact. energy: -3.598 local terms energy: -776.224578 where: bonds (distance) C4'-P energy: -150.657 bonds (distance) P-C4' energy: -148.760 flat angles C4'-P-C4' energy: -169.639 flat angles P-C4'-P energy: -110.361 tors. eta vs tors. theta energy: -196.808 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -2097.228059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.228059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.023241 (E_RNA) where: Base-Base interactions energy: -1447.113 where: short stacking energy: -607.456 Base-Backbone interact. energy: 5.196 local terms energy: -657.106155 where: bonds (distance) C4'-P energy: -135.622 bonds (distance) P-C4' energy: -120.093 flat angles C4'-P-C4' energy: -157.222 flat angles P-C4'-P energy: -94.196 tors. eta vs tors. theta energy: -149.974 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -2011.494237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.494237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.097507 (E_RNA) where: Base-Base interactions energy: -1329.400 where: short stacking energy: -596.855 Base-Backbone interact. energy: -2.479 local terms energy: -684.218339 where: bonds (distance) C4'-P energy: -143.335 bonds (distance) P-C4' energy: -136.571 flat angles C4'-P-C4' energy: -142.910 flat angles P-C4'-P energy: -96.698 tors. eta vs tors. theta energy: -164.703 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: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1963.144072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.144072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.365969 (E_RNA) where: Base-Base interactions energy: -1346.477 where: short stacking energy: -612.509 Base-Backbone interact. energy: -0.196 local terms energy: -619.693858 where: bonds (distance) C4'-P energy: -126.740 bonds (distance) P-C4' energy: -130.791 flat angles C4'-P-C4' energy: -141.539 flat angles P-C4'-P energy: -74.615 tors. eta vs tors. theta energy: -146.009 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1860.889687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.889687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.299487 (E_RNA) where: Base-Base interactions energy: -1267.983 where: short stacking energy: -519.399 Base-Backbone interact. energy: -2.034 local terms energy: -595.282359 where: bonds (distance) C4'-P energy: -112.235 bonds (distance) P-C4' energy: -125.341 flat angles C4'-P-C4' energy: -140.448 flat angles P-C4'-P energy: -85.802 tors. eta vs tors. theta energy: -131.455 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2916.979875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.979875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.567929 (E_RNA) where: Base-Base interactions energy: -2012.954 where: short stacking energy: -864.787 Base-Backbone interact. energy: 0.785 local terms energy: -906.398773 where: bonds (distance) C4'-P energy: -158.230 bonds (distance) P-C4' energy: -161.547 flat angles C4'-P-C4' energy: -194.531 flat angles P-C4'-P energy: -133.472 tors. eta vs tors. theta energy: -258.619 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2793.029575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.029575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.996685 (E_RNA) where: Base-Base interactions energy: -1940.815 where: short stacking energy: -817.269 Base-Backbone interact. energy: -2.374 local terms energy: -850.808045 where: bonds (distance) C4'-P energy: -162.300 bonds (distance) P-C4' energy: -167.560 flat angles C4'-P-C4' energy: -165.100 flat angles P-C4'-P energy: -115.436 tors. eta vs tors. theta energy: -240.412 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2658.577756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.577756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.619593 (E_RNA) where: Base-Base interactions energy: -1815.079 where: short stacking energy: -766.053 Base-Backbone interact. energy: 2.098 local terms energy: -847.638861 where: bonds (distance) C4'-P energy: -158.138 bonds (distance) P-C4' energy: -163.739 flat angles C4'-P-C4' energy: -181.747 flat angles P-C4'-P energy: -115.732 tors. eta vs tors. theta energy: -228.282 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2491.115603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.115603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.611872 (E_RNA) where: Base-Base interactions energy: -1711.199 where: short stacking energy: -718.405 Base-Backbone interact. energy: -3.529 local terms energy: -777.884033 where: bonds (distance) C4'-P energy: -136.025 bonds (distance) P-C4' energy: -157.049 flat angles C4'-P-C4' energy: -167.197 flat angles P-C4'-P energy: -112.450 tors. eta vs tors. theta energy: -205.163 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2354.668715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.668715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.367330 (E_RNA) where: Base-Base interactions energy: -1619.153 where: short stacking energy: -665.191 Base-Backbone interact. energy: -1.954 local terms energy: -735.260166 where: bonds (distance) C4'-P energy: -139.808 bonds (distance) P-C4' energy: -153.659 flat angles C4'-P-C4' energy: -172.233 flat angles P-C4'-P energy: -86.516 tors. eta vs tors. theta energy: -183.044 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: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2211.748146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.748146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.504630 (E_RNA) where: Base-Base interactions energy: -1519.650 where: short stacking energy: -647.776 Base-Backbone interact. energy: -2.728 local terms energy: -692.126240 where: bonds (distance) C4'-P energy: -127.109 bonds (distance) P-C4' energy: -134.275 flat angles C4'-P-C4' energy: -153.743 flat angles P-C4'-P energy: -91.433 tors. eta vs tors. theta energy: -185.566 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -2075.780728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.780728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.544591 (E_RNA) where: Base-Base interactions energy: -1390.088 where: short stacking energy: -598.558 Base-Backbone interact. energy: 1.479 local terms energy: -689.935193 where: bonds (distance) C4'-P energy: -127.342 bonds (distance) P-C4' energy: -145.166 flat angles C4'-P-C4' energy: -147.228 flat angles P-C4'-P energy: -87.536 tors. eta vs tors. theta energy: -182.663 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: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -2065.327194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.327194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.318137 (E_RNA) where: Base-Base interactions energy: -1426.743 where: short stacking energy: -588.638 Base-Backbone interact. energy: 3.073 local terms energy: -644.648361 where: bonds (distance) C4'-P energy: -125.748 bonds (distance) P-C4' energy: -108.952 flat angles C4'-P-C4' energy: -153.841 flat angles P-C4'-P energy: -99.997 tors. eta vs tors. theta energy: -156.110 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1946.352089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.352089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.941151 (E_RNA) where: Base-Base interactions energy: -1334.762 where: short stacking energy: -584.648 Base-Backbone interact. energy: -0.822 local terms energy: -614.357217 where: bonds (distance) C4'-P energy: -102.560 bonds (distance) P-C4' energy: -120.081 flat angles C4'-P-C4' energy: -156.608 flat angles P-C4'-P energy: -83.543 tors. eta vs tors. theta energy: -151.566 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1861.528221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.528221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.223147 (E_RNA) where: Base-Base interactions energy: -1271.762 where: short stacking energy: -516.474 Base-Backbone interact. energy: -1.393 local terms energy: -596.067303 where: bonds (distance) C4'-P energy: -133.942 bonds (distance) P-C4' energy: -136.361 flat angles C4'-P-C4' energy: -127.611 flat angles P-C4'-P energy: -71.273 tors. eta vs tors. theta energy: -126.881 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2907.768004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.768004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.743650 (E_RNA) where: Base-Base interactions energy: -2025.677 where: short stacking energy: -852.625 Base-Backbone interact. energy: -2.482 local terms energy: -880.584316 where: bonds (distance) C4'-P energy: -154.797 bonds (distance) P-C4' energy: -150.693 flat angles C4'-P-C4' energy: -189.616 flat angles P-C4'-P energy: -134.152 tors. eta vs tors. theta energy: -251.326 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2809.650766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.650766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.549710 (E_RNA) where: Base-Base interactions energy: -1954.123 where: short stacking energy: -831.797 Base-Backbone interact. energy: 6.071 local terms energy: -862.497470 where: bonds (distance) C4'-P energy: -154.093 bonds (distance) P-C4' energy: -161.767 flat angles C4'-P-C4' energy: -183.741 flat angles P-C4'-P energy: -121.068 tors. eta vs tors. theta energy: -241.828 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2656.938129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.938129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.355975 (E_RNA) where: Base-Base interactions energy: -1808.938 where: short stacking energy: -767.893 Base-Backbone interact. energy: 2.757 local terms energy: -853.175615 where: bonds (distance) C4'-P energy: -151.058 bonds (distance) P-C4' energy: -168.678 flat angles C4'-P-C4' energy: -196.404 flat angles P-C4'-P energy: -120.340 tors. eta vs tors. theta energy: -216.696 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: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2530.857460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.857460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.679992 (E_RNA) where: Base-Base interactions energy: -1711.898 where: short stacking energy: -736.431 Base-Backbone interact. energy: -1.227 local terms energy: -819.554801 where: bonds (distance) C4'-P energy: -144.791 bonds (distance) P-C4' energy: -157.957 flat angles C4'-P-C4' energy: -173.313 flat angles P-C4'-P energy: -117.997 tors. eta vs tors. theta energy: -225.496 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2389.510474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.510474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.944230 (E_RNA) where: Base-Base interactions energy: -1653.251 where: short stacking energy: -690.111 Base-Backbone interact. energy: -1.678 local terms energy: -736.015952 where: bonds (distance) C4'-P energy: -140.642 bonds (distance) P-C4' energy: -143.056 flat angles C4'-P-C4' energy: -155.804 flat angles P-C4'-P energy: -108.880 tors. eta vs tors. theta energy: -187.635 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2231.730488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.730488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.394628 (E_RNA) where: Base-Base interactions energy: -1531.819 where: short stacking energy: -689.705 Base-Backbone interact. energy: 5.319 local terms energy: -707.894721 where: bonds (distance) C4'-P energy: -116.268 bonds (distance) P-C4' energy: -144.811 flat angles C4'-P-C4' energy: -162.307 flat angles P-C4'-P energy: -112.590 tors. eta vs tors. theta energy: -171.919 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -2094.113425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.113425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.094914 (E_RNA) where: Base-Base interactions energy: -1388.160 where: short stacking energy: -605.815 Base-Backbone interact. energy: -0.323 local terms energy: -709.612077 where: bonds (distance) C4'-P energy: -148.978 bonds (distance) P-C4' energy: -142.407 flat angles C4'-P-C4' energy: -157.409 flat angles P-C4'-P energy: -96.965 tors. eta vs tors. theta energy: -163.853 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -2036.871867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.871867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.528803 (E_RNA) where: Base-Base interactions energy: -1385.827 where: short stacking energy: -595.736 Base-Backbone interact. energy: -1.526 local terms energy: -651.176262 where: bonds (distance) C4'-P energy: -115.050 bonds (distance) P-C4' energy: -135.817 flat angles C4'-P-C4' energy: -151.430 flat angles P-C4'-P energy: -88.317 tors. eta vs tors. theta energy: -160.562 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1998.274399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.274399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.797001 (E_RNA) where: Base-Base interactions energy: -1334.178 where: short stacking energy: -590.031 Base-Backbone interact. energy: 3.715 local terms energy: -671.334131 where: bonds (distance) C4'-P energy: -111.707 bonds (distance) P-C4' energy: -140.671 flat angles C4'-P-C4' energy: -161.614 flat angles P-C4'-P energy: -99.315 tors. eta vs tors. theta energy: -158.028 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1840.478025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.478025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.054973 (E_RNA) where: Base-Base interactions energy: -1245.630 where: short stacking energy: -492.907 Base-Backbone interact. energy: -2.667 local terms energy: -596.758183 where: bonds (distance) C4'-P energy: -126.546 bonds (distance) P-C4' energy: -122.181 flat angles C4'-P-C4' energy: -141.843 flat angles P-C4'-P energy: -88.580 tors. eta vs tors. theta energy: -117.608 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: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2852.713752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.713752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.516879 (E_RNA) where: Base-Base interactions energy: -1976.569 where: short stacking energy: -841.456 Base-Backbone interact. energy: 5.483 local terms energy: -883.431037 where: bonds (distance) C4'-P energy: -176.127 bonds (distance) P-C4' energy: -158.174 flat angles C4'-P-C4' energy: -173.083 flat angles P-C4'-P energy: -134.657 tors. eta vs tors. theta energy: -241.390 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: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2828.778753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.778753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.048545 (E_RNA) where: Base-Base interactions energy: -1955.452 where: short stacking energy: -828.187 Base-Backbone interact. energy: -3.845 local terms energy: -870.751464 where: bonds (distance) C4'-P energy: -166.478 bonds (distance) P-C4' energy: -155.071 flat angles C4'-P-C4' energy: -172.817 flat angles P-C4'-P energy: -126.040 tors. eta vs tors. theta energy: -250.345 Dist. restrs. and SS energy: 1.270 (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: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2646.940157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.940157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.363222 (E_RNA) where: Base-Base interactions energy: -1786.500 where: short stacking energy: -767.933 Base-Backbone interact. energy: -2.577 local terms energy: -859.286021 where: bonds (distance) C4'-P energy: -161.835 bonds (distance) P-C4' energy: -165.535 flat angles C4'-P-C4' energy: -196.364 flat angles P-C4'-P energy: -108.906 tors. eta vs tors. theta energy: -226.646 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2566.517427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.517427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.459468 (E_RNA) where: Base-Base interactions energy: -1763.669 where: short stacking energy: -784.300 Base-Backbone interact. energy: -2.319 local terms energy: -803.471503 where: bonds (distance) C4'-P energy: -147.239 bonds (distance) P-C4' energy: -151.854 flat angles C4'-P-C4' energy: -170.262 flat angles P-C4'-P energy: -115.521 tors. eta vs tors. theta energy: -218.595 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2388.488874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.488874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.806400 (E_RNA) where: Base-Base interactions energy: -1631.708 where: short stacking energy: -686.751 Base-Backbone interact. energy: 0.168 local terms energy: -759.266542 where: bonds (distance) C4'-P energy: -133.466 bonds (distance) P-C4' energy: -150.089 flat angles C4'-P-C4' energy: -174.131 flat angles P-C4'-P energy: -113.044 tors. eta vs tors. theta energy: -188.536 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -2248.388381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.388381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.473209 (E_RNA) where: Base-Base interactions energy: -1519.000 where: short stacking energy: -642.867 Base-Backbone interact. energy: 3.251 local terms energy: -734.723909 where: bonds (distance) C4'-P energy: -139.473 bonds (distance) P-C4' energy: -160.968 flat angles C4'-P-C4' energy: -168.143 flat angles P-C4'-P energy: -94.186 tors. eta vs tors. theta energy: -171.954 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -2103.488252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.488252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.480682 (E_RNA) where: Base-Base interactions energy: -1434.512 where: short stacking energy: -650.898 Base-Backbone interact. energy: -4.126 local terms energy: -667.842056 where: bonds (distance) C4'-P energy: -127.527 bonds (distance) P-C4' energy: -128.858 flat angles C4'-P-C4' energy: -152.227 flat angles P-C4'-P energy: -77.602 tors. eta vs tors. theta energy: -181.628 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: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -2000.642011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.642011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.155783 (E_RNA) where: Base-Base interactions energy: -1377.703 where: short stacking energy: -594.098 Base-Backbone interact. energy: 10.583 local terms energy: -636.035547 where: bonds (distance) C4'-P energy: -120.774 bonds (distance) P-C4' energy: -128.030 flat angles C4'-P-C4' energy: -141.152 flat angles P-C4'-P energy: -91.816 tors. eta vs tors. theta energy: -154.263 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1966.017277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.017277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.870102 (E_RNA) where: Base-Base interactions energy: -1347.909 where: short stacking energy: -564.951 Base-Backbone interact. energy: 4.426 local terms energy: -628.387023 where: bonds (distance) C4'-P energy: -100.413 bonds (distance) P-C4' energy: -145.718 flat angles C4'-P-C4' energy: -138.800 flat angles P-C4'-P energy: -92.387 tors. eta vs tors. theta energy: -151.070 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1833.013033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.013033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.465798 (E_RNA) where: Base-Base interactions energy: -1238.426 where: short stacking energy: -516.336 Base-Backbone interact. energy: 1.632 local terms energy: -600.671241 where: bonds (distance) C4'-P energy: -118.335 bonds (distance) P-C4' energy: -132.854 flat angles C4'-P-C4' energy: -142.483 flat angles P-C4'-P energy: -81.497 tors. eta vs tors. theta energy: -125.502 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: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2861.143306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.143306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.429054 (E_RNA) where: Base-Base interactions energy: -1948.153 where: short stacking energy: -853.186 Base-Backbone interact. energy: -3.999 local terms energy: -910.277748 where: bonds (distance) C4'-P energy: -160.421 bonds (distance) P-C4' energy: -179.796 flat angles C4'-P-C4' energy: -194.861 flat angles P-C4'-P energy: -134.233 tors. eta vs tors. theta energy: -240.967 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2859.545172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2859.545172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.375765 (E_RNA) where: Base-Base interactions energy: -1962.298 where: short stacking energy: -837.853 Base-Backbone interact. energy: -7.346 local terms energy: -891.732392 where: bonds (distance) C4'-P energy: -157.963 bonds (distance) P-C4' energy: -159.930 flat angles C4'-P-C4' energy: -196.085 flat angles P-C4'-P energy: -127.616 tors. eta vs tors. theta energy: -250.138 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2651.031911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.031911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.766940 (E_RNA) where: Base-Base interactions energy: -1833.410 where: short stacking energy: -793.166 Base-Backbone interact. energy: -0.511 local terms energy: -819.846023 where: bonds (distance) C4'-P energy: -136.259 bonds (distance) P-C4' energy: -152.814 flat angles C4'-P-C4' energy: -168.755 flat angles P-C4'-P energy: -130.789 tors. eta vs tors. theta energy: -231.229 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2601.602974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.602974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.502005 (E_RNA) where: Base-Base interactions energy: -1798.048 where: short stacking energy: -803.608 Base-Backbone interact. energy: 1.131 local terms energy: -806.584870 where: bonds (distance) C4'-P energy: -143.529 bonds (distance) P-C4' energy: -152.022 flat angles C4'-P-C4' energy: -180.785 flat angles P-C4'-P energy: -112.161 tors. eta vs tors. theta energy: -218.089 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2414.460711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.460711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.697700 (E_RNA) where: Base-Base interactions energy: -1649.574 where: short stacking energy: -716.178 Base-Backbone interact. energy: 4.116 local terms energy: -771.239675 where: bonds (distance) C4'-P energy: -146.768 bonds (distance) P-C4' energy: -147.039 flat angles C4'-P-C4' energy: -175.057 flat angles P-C4'-P energy: -98.330 tors. eta vs tors. theta energy: -204.046 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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -2250.582962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.582962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.952199 (E_RNA) where: Base-Base interactions energy: -1538.503 where: short stacking energy: -680.283 Base-Backbone interact. energy: -3.795 local terms energy: -710.654344 where: bonds (distance) C4'-P energy: -128.104 bonds (distance) P-C4' energy: -145.760 flat angles C4'-P-C4' energy: -154.681 flat angles P-C4'-P energy: -100.983 tors. eta vs tors. theta energy: -181.127 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: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -2144.150689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.150689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.929072 (E_RNA) where: Base-Base interactions energy: -1447.223 where: short stacking energy: -609.958 Base-Backbone interact. energy: 1.767 local terms energy: -700.473155 where: bonds (distance) C4'-P energy: -137.317 bonds (distance) P-C4' energy: -138.411 flat angles C4'-P-C4' energy: -165.836 flat angles P-C4'-P energy: -92.493 tors. eta vs tors. theta energy: -166.416 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: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -2024.867038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.867038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.813138 (E_RNA) where: Base-Base interactions energy: -1352.927 where: short stacking energy: -591.982 Base-Backbone interact. energy: -0.911 local terms energy: -674.974590 where: bonds (distance) C4'-P energy: -141.309 bonds (distance) P-C4' energy: -132.046 flat angles C4'-P-C4' energy: -146.114 flat angles P-C4'-P energy: -94.041 tors. eta vs tors. theta energy: -161.465 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1938.092800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.092800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.649723 (E_RNA) where: Base-Base interactions energy: -1327.368 where: short stacking energy: -519.792 Base-Backbone interact. energy: 6.508 local terms energy: -619.789887 where: bonds (distance) C4'-P energy: -112.794 bonds (distance) P-C4' energy: -143.459 flat angles C4'-P-C4' energy: -131.407 flat angles P-C4'-P energy: -91.738 tors. eta vs tors. theta energy: -140.393 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1774.224123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.224123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.760157 (E_RNA) where: Base-Base interactions energy: -1234.168 where: short stacking energy: -493.012 Base-Backbone interact. energy: 6.123 local terms energy: -548.715947 where: bonds (distance) C4'-P energy: -114.652 bonds (distance) P-C4' energy: -139.183 flat angles C4'-P-C4' energy: -124.157 flat angles P-C4'-P energy: -71.596 tors. eta vs tors. theta energy: -99.127 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2866.032775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.032775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.563540 (E_RNA) where: Base-Base interactions energy: -1983.522 where: short stacking energy: -841.999 Base-Backbone interact. energy: -2.491 local terms energy: -881.550916 where: bonds (distance) C4'-P energy: -157.551 bonds (distance) P-C4' energy: -158.943 flat angles C4'-P-C4' energy: -196.081 flat angles P-C4'-P energy: -129.090 tors. eta vs tors. theta energy: -239.886 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2819.990144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.990144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.977035 (E_RNA) where: Base-Base interactions energy: -1978.176 where: short stacking energy: -815.614 Base-Backbone interact. energy: -7.290 local terms energy: -836.511173 where: bonds (distance) C4'-P energy: -153.903 bonds (distance) P-C4' energy: -159.539 flat angles C4'-P-C4' energy: -173.407 flat angles P-C4'-P energy: -108.364 tors. eta vs tors. theta energy: -241.298 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2647.742732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.742732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.183940 (E_RNA) where: Base-Base interactions energy: -1814.793 where: short stacking energy: -778.377 Base-Backbone interact. energy: 0.393 local terms energy: -835.784265 where: bonds (distance) C4'-P energy: -138.344 bonds (distance) P-C4' energy: -172.098 flat angles C4'-P-C4' energy: -192.784 flat angles P-C4'-P energy: -110.414 tors. eta vs tors. theta energy: -222.146 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2542.759425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.759425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.052182 (E_RNA) where: Base-Base interactions energy: -1754.681 where: short stacking energy: -759.085 Base-Backbone interact. energy: 2.624 local terms energy: -791.995409 where: bonds (distance) C4'-P energy: -140.915 bonds (distance) P-C4' energy: -147.118 flat angles C4'-P-C4' energy: -172.565 flat angles P-C4'-P energy: -119.613 tors. eta vs tors. theta energy: -211.786 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -2399.392736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.392736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.509337 (E_RNA) where: Base-Base interactions energy: -1583.785 where: short stacking energy: -708.278 Base-Backbone interact. energy: -2.688 local terms energy: -815.035809 where: bonds (distance) C4'-P energy: -145.166 bonds (distance) P-C4' energy: -158.820 flat angles C4'-P-C4' energy: -179.903 flat angles P-C4'-P energy: -110.013 tors. eta vs tors. theta energy: -221.133 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2232.438987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.438987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.179822 (E_RNA) where: Base-Base interactions energy: -1530.147 where: short stacking energy: -651.820 Base-Backbone interact. energy: 5.103 local terms energy: -709.135932 where: bonds (distance) C4'-P energy: -120.135 bonds (distance) P-C4' energy: -136.832 flat angles C4'-P-C4' energy: -161.173 flat angles P-C4'-P energy: -122.614 tors. eta vs tors. theta energy: -168.382 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -2087.860833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.860833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.462882 (E_RNA) where: Base-Base interactions energy: -1362.656 where: short stacking energy: -576.615 Base-Backbone interact. energy: -2.739 local terms energy: -725.068023 where: bonds (distance) C4'-P energy: -143.982 bonds (distance) P-C4' energy: -149.273 flat angles C4'-P-C4' energy: -155.363 flat angles P-C4'-P energy: -109.713 tors. eta vs tors. theta energy: -166.737 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -2091.843277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.843277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.452431 (E_RNA) where: Base-Base interactions energy: -1398.507 where: short stacking energy: -609.060 Base-Backbone interact. energy: -2.540 local terms energy: -693.405856 where: bonds (distance) C4'-P energy: -127.475 bonds (distance) P-C4' energy: -124.501 flat angles C4'-P-C4' energy: -162.441 flat angles P-C4'-P energy: -106.031 tors. eta vs tors. theta energy: -172.958 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1989.009036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.009036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.378904 (E_RNA) where: Base-Base interactions energy: -1371.132 where: short stacking energy: -590.725 Base-Backbone interact. energy: -4.039 local terms energy: -617.208701 where: bonds (distance) C4'-P energy: -102.586 bonds (distance) P-C4' energy: -112.416 flat angles C4'-P-C4' energy: -131.794 flat angles P-C4'-P energy: -108.440 tors. eta vs tors. theta energy: -161.973 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1822.149349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.149349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.607780 (E_RNA) where: Base-Base interactions energy: -1242.796 where: short stacking energy: -530.278 Base-Backbone interact. energy: -1.833 local terms energy: -588.979390 where: bonds (distance) C4'-P energy: -116.581 bonds (distance) P-C4' energy: -143.337 flat angles C4'-P-C4' energy: -122.728 flat angles P-C4'-P energy: -79.410 tors. eta vs tors. theta energy: -126.924 Dist. restrs. and SS energy: 11.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2840.953968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.953968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.911161 (E_RNA) where: Base-Base interactions energy: -1983.166 where: short stacking energy: -847.442 Base-Backbone interact. energy: -1.761 local terms energy: -856.983354 where: bonds (distance) C4'-P energy: -125.781 bonds (distance) P-C4' energy: -179.203 flat angles C4'-P-C4' energy: -179.376 flat angles P-C4'-P energy: -129.002 tors. eta vs tors. theta energy: -243.622 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2802.372158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.372158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.338970 (E_RNA) where: Base-Base interactions energy: -1975.403 where: short stacking energy: -816.528 Base-Backbone interact. energy: -6.436 local terms energy: -821.499745 where: bonds (distance) C4'-P energy: -144.878 bonds (distance) P-C4' energy: -154.853 flat angles C4'-P-C4' energy: -174.352 flat angles P-C4'-P energy: -112.600 tors. eta vs tors. theta energy: -234.816 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2653.898590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.898590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.123636 (E_RNA) where: Base-Base interactions energy: -1793.821 where: short stacking energy: -759.720 Base-Backbone interact. energy: -1.940 local terms energy: -861.362141 where: bonds (distance) C4'-P energy: -155.096 bonds (distance) P-C4' energy: -173.288 flat angles C4'-P-C4' energy: -176.546 flat angles P-C4'-P energy: -125.554 tors. eta vs tors. theta energy: -230.877 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2570.175923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.175923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.923902 (E_RNA) where: Base-Base interactions energy: -1791.636 where: short stacking energy: -745.317 Base-Backbone interact. energy: -1.750 local terms energy: -778.538386 where: bonds (distance) C4'-P energy: -123.687 bonds (distance) P-C4' energy: -139.902 flat angles C4'-P-C4' energy: -169.986 flat angles P-C4'-P energy: -122.778 tors. eta vs tors. theta energy: -222.185 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2408.430018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.430018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.210447 (E_RNA) where: Base-Base interactions energy: -1622.194 where: short stacking energy: -698.030 Base-Backbone interact. energy: -2.879 local terms energy: -785.137018 where: bonds (distance) C4'-P energy: -141.539 bonds (distance) P-C4' energy: -163.559 flat angles C4'-P-C4' energy: -172.828 flat angles P-C4'-P energy: -101.958 tors. eta vs tors. theta energy: -205.253 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2260.038870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.038870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.069323 (E_RNA) where: Base-Base interactions energy: -1569.057 where: short stacking energy: -665.740 Base-Backbone interact. energy: -3.451 local terms energy: -690.562111 where: bonds (distance) C4'-P energy: -124.341 bonds (distance) P-C4' energy: -156.804 flat angles C4'-P-C4' energy: -152.184 flat angles P-C4'-P energy: -88.268 tors. eta vs tors. theta energy: -168.965 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -2086.385964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.385964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.895913 (E_RNA) where: Base-Base interactions energy: -1430.279 where: short stacking energy: -604.146 Base-Backbone interact. energy: 1.949 local terms energy: -659.565446 where: bonds (distance) C4'-P energy: -112.532 bonds (distance) P-C4' energy: -117.849 flat angles C4'-P-C4' energy: -154.838 flat angles P-C4'-P energy: -107.931 tors. eta vs tors. theta energy: -166.415 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -2012.297139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.297139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.962928 (E_RNA) where: Base-Base interactions energy: -1343.438 where: short stacking energy: -570.561 Base-Backbone interact. energy: 2.285 local terms energy: -676.809996 where: bonds (distance) C4'-P energy: -120.702 bonds (distance) P-C4' energy: -131.544 flat angles C4'-P-C4' energy: -161.327 flat angles P-C4'-P energy: -104.470 tors. eta vs tors. theta energy: -158.768 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -2006.807151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.807151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.629900 (E_RNA) where: Base-Base interactions energy: -1372.576 where: short stacking energy: -579.528 Base-Backbone interact. energy: -2.227 local terms energy: -633.826095 where: bonds (distance) C4'-P energy: -114.790 bonds (distance) P-C4' energy: -128.422 flat angles C4'-P-C4' energy: -145.468 flat angles P-C4'-P energy: -89.073 tors. eta vs tors. theta energy: -156.074 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1785.960518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.960518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.451383 (E_RNA) where: Base-Base interactions energy: -1207.581 where: short stacking energy: -476.408 Base-Backbone interact. energy: -1.440 local terms energy: -581.429937 where: bonds (distance) C4'-P energy: -122.429 bonds (distance) P-C4' energy: -129.380 flat angles C4'-P-C4' energy: -135.402 flat angles P-C4'-P energy: -87.086 tors. eta vs tors. theta energy: -107.132 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2858.203852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.203852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.242809 (E_RNA) where: Base-Base interactions energy: -1997.853 where: short stacking energy: -801.819 Base-Backbone interact. energy: -2.589 local terms energy: -858.801292 where: bonds (distance) C4'-P energy: -158.764 bonds (distance) P-C4' energy: -162.583 flat angles C4'-P-C4' energy: -179.212 flat angles P-C4'-P energy: -118.054 tors. eta vs tors. theta energy: -240.189 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2765.377637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.377637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.640402 (E_RNA) where: Base-Base interactions energy: -1931.127 where: short stacking energy: -846.172 Base-Backbone interact. energy: -4.700 local terms energy: -832.813086 where: bonds (distance) C4'-P energy: -139.665 bonds (distance) P-C4' energy: -157.317 flat angles C4'-P-C4' energy: -174.564 flat angles P-C4'-P energy: -124.575 tors. eta vs tors. theta energy: -236.692 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2644.908016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.908016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.258980 (E_RNA) where: Base-Base interactions energy: -1819.415 where: short stacking energy: -783.524 Base-Backbone interact. energy: -0.144 local terms energy: -828.700316 where: bonds (distance) C4'-P energy: -163.624 bonds (distance) P-C4' energy: -140.677 flat angles C4'-P-C4' energy: -168.444 flat angles P-C4'-P energy: -125.153 tors. eta vs tors. theta energy: -230.802 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: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2576.940283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.940283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.594392 (E_RNA) where: Base-Base interactions energy: -1781.510 where: short stacking energy: -752.763 Base-Backbone interact. energy: -0.469 local terms energy: -797.615850 where: bonds (distance) C4'-P energy: -142.241 bonds (distance) P-C4' energy: -145.859 flat angles C4'-P-C4' energy: -159.659 flat angles P-C4'-P energy: -130.128 tors. eta vs tors. theta energy: -219.729 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: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2409.096980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.096980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.495866 (E_RNA) where: Base-Base interactions energy: -1657.297 where: short stacking energy: -693.420 Base-Backbone interact. energy: 1.453 local terms energy: -754.651949 where: bonds (distance) C4'-P energy: -144.175 bonds (distance) P-C4' energy: -155.438 flat angles C4'-P-C4' energy: -159.280 flat angles P-C4'-P energy: -102.743 tors. eta vs tors. theta energy: -193.016 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2250.995042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.995042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.740933 (E_RNA) where: Base-Base interactions energy: -1560.704 where: short stacking energy: -648.860 Base-Backbone interact. energy: 5.035 local terms energy: -697.072432 where: bonds (distance) C4'-P energy: -119.478 bonds (distance) P-C4' energy: -142.139 flat angles C4'-P-C4' energy: -138.734 flat angles P-C4'-P energy: -110.615 tors. eta vs tors. theta energy: -186.106 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -2071.200649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.200649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.364099 (E_RNA) where: Base-Base interactions energy: -1394.444 where: short stacking energy: -605.709 Base-Backbone interact. energy: -2.383 local terms energy: -677.537586 where: bonds (distance) C4'-P energy: -124.734 bonds (distance) P-C4' energy: -132.705 flat angles C4'-P-C4' energy: -143.954 flat angles P-C4'-P energy: -110.822 tors. eta vs tors. theta energy: -165.322 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -2009.979689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.979689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.497769 (E_RNA) where: Base-Base interactions energy: -1354.900 where: short stacking energy: -567.564 Base-Backbone interact. energy: -2.764 local terms energy: -654.833490 where: bonds (distance) C4'-P energy: -127.367 bonds (distance) P-C4' energy: -135.277 flat angles C4'-P-C4' energy: -154.533 flat angles P-C4'-P energy: -95.183 tors. eta vs tors. theta energy: -142.473 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1965.207655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.207655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.437478 (E_RNA) where: Base-Base interactions energy: -1336.586 where: short stacking energy: -562.266 Base-Backbone interact. energy: -2.179 local terms energy: -629.672396 where: bonds (distance) C4'-P energy: -115.326 bonds (distance) P-C4' energy: -118.451 flat angles C4'-P-C4' energy: -146.063 flat angles P-C4'-P energy: -103.413 tors. eta vs tors. theta energy: -146.419 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: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1816.859107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.859107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.766560 (E_RNA) where: Base-Base interactions energy: -1234.240 where: short stacking energy: -502.048 Base-Backbone interact. energy: -4.266 local terms energy: -583.261118 where: bonds (distance) C4'-P energy: -126.179 bonds (distance) P-C4' energy: -125.232 flat angles C4'-P-C4' energy: -140.711 flat angles P-C4'-P energy: -75.684 tors. eta vs tors. theta energy: -115.456 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2885.959768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.959768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.258403 (E_RNA) where: Base-Base interactions energy: -2006.890 where: short stacking energy: -833.838 Base-Backbone interact. energy: 1.429 local terms energy: -881.798110 where: bonds (distance) C4'-P energy: -152.649 bonds (distance) P-C4' energy: -180.198 flat angles C4'-P-C4' energy: -179.508 flat angles P-C4'-P energy: -127.345 tors. eta vs tors. theta energy: -242.098 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2753.628154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.628154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.380870 (E_RNA) where: Base-Base interactions energy: -1911.444 where: short stacking energy: -789.670 Base-Backbone interact. energy: -0.124 local terms energy: -844.812767 where: bonds (distance) C4'-P energy: -153.623 bonds (distance) P-C4' energy: -168.354 flat angles C4'-P-C4' energy: -180.179 flat angles P-C4'-P energy: -122.152 tors. eta vs tors. theta energy: -220.505 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: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2612.420462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.420462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.971137 (E_RNA) where: Base-Base interactions energy: -1776.557 where: short stacking energy: -753.096 Base-Backbone interact. energy: -2.321 local terms energy: -836.092334 where: bonds (distance) C4'-P energy: -166.098 bonds (distance) P-C4' energy: -152.613 flat angles C4'-P-C4' energy: -180.869 flat angles P-C4'-P energy: -117.369 tors. eta vs tors. theta energy: -219.144 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2563.773908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.773908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.192170 (E_RNA) where: Base-Base interactions energy: -1772.611 where: short stacking energy: -759.788 Base-Backbone interact. energy: -1.030 local terms energy: -791.551209 where: bonds (distance) C4'-P energy: -136.068 bonds (distance) P-C4' energy: -138.924 flat angles C4'-P-C4' energy: -183.483 flat angles P-C4'-P energy: -110.977 tors. eta vs tors. theta energy: -222.099 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2449.918265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.918265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.104655 (E_RNA) where: Base-Base interactions energy: -1681.213 where: short stacking energy: -707.062 Base-Backbone interact. energy: 0.916 local terms energy: -771.807082 where: bonds (distance) C4'-P energy: -152.096 bonds (distance) P-C4' energy: -143.587 flat angles C4'-P-C4' energy: -174.823 flat angles P-C4'-P energy: -111.970 tors. eta vs tors. theta energy: -189.331 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2228.377725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.377725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.118709 (E_RNA) where: Base-Base interactions energy: -1506.557 where: short stacking energy: -635.622 Base-Backbone interact. energy: 2.094 local terms energy: -725.655534 where: bonds (distance) C4'-P energy: -139.046 bonds (distance) P-C4' energy: -156.562 flat angles C4'-P-C4' energy: -149.314 flat angles P-C4'-P energy: -98.641 tors. eta vs tors. theta energy: -182.092 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -2118.074114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.074114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.005005 (E_RNA) where: Base-Base interactions energy: -1411.643 where: short stacking energy: -610.600 Base-Backbone interact. energy: -3.807 local terms energy: -705.554895 where: bonds (distance) C4'-P energy: -147.929 bonds (distance) P-C4' energy: -141.299 flat angles C4'-P-C4' energy: -156.277 flat angles P-C4'-P energy: -101.486 tors. eta vs tors. theta energy: -158.564 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: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -2028.923582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.923582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.816293 (E_RNA) where: Base-Base interactions energy: -1383.252 where: short stacking energy: -598.703 Base-Backbone interact. energy: 3.571 local terms energy: -652.134996 where: bonds (distance) C4'-P energy: -153.063 bonds (distance) P-C4' energy: -127.166 flat angles C4'-P-C4' energy: -131.422 flat angles P-C4'-P energy: -88.637 tors. eta vs tors. theta energy: -151.848 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1952.502010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.502010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.367380 (E_RNA) where: Base-Base interactions energy: -1314.896 where: short stacking energy: -538.133 Base-Backbone interact. energy: 0.012 local terms energy: -640.483376 where: bonds (distance) C4'-P energy: -137.385 bonds (distance) P-C4' energy: -140.953 flat angles C4'-P-C4' energy: -129.785 flat angles P-C4'-P energy: -84.106 tors. eta vs tors. theta energy: -148.255 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: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1835.259648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.259648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.769623 (E_RNA) where: Base-Base interactions energy: -1246.032 where: short stacking energy: -525.761 Base-Backbone interact. energy: 1.229 local terms energy: -597.966685 where: bonds (distance) C4'-P energy: -118.999 bonds (distance) P-C4' energy: -115.640 flat angles C4'-P-C4' energy: -149.275 flat angles P-C4'-P energy: -90.511 tors. eta vs tors. theta energy: -123.542 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2905.429520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.429520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.666439 (E_RNA) where: Base-Base interactions energy: -1987.341 where: short stacking energy: -842.808 Base-Backbone interact. energy: -2.512 local terms energy: -916.812924 where: bonds (distance) C4'-P energy: -166.051 bonds (distance) P-C4' energy: -175.823 flat angles C4'-P-C4' energy: -191.566 flat angles P-C4'-P energy: -131.320 tors. eta vs tors. theta energy: -252.053 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2773.596503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.596503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.963382 (E_RNA) where: Base-Base interactions energy: -1895.691 where: short stacking energy: -806.292 Base-Backbone interact. energy: -0.978 local terms energy: -879.294389 where: bonds (distance) C4'-P energy: -166.460 bonds (distance) P-C4' energy: -161.776 flat angles C4'-P-C4' energy: -191.439 flat angles P-C4'-P energy: -123.648 tors. eta vs tors. theta energy: -235.971 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: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2622.099575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.099575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.626726 (E_RNA) where: Base-Base interactions energy: -1780.916 where: short stacking energy: -753.407 Base-Backbone interact. energy: -2.542 local terms energy: -841.168550 where: bonds (distance) C4'-P energy: -159.592 bonds (distance) P-C4' energy: -162.417 flat angles C4'-P-C4' energy: -173.848 flat angles P-C4'-P energy: -117.459 tors. eta vs tors. theta energy: -227.852 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: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2585.146154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.146154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.083823 (E_RNA) where: Base-Base interactions energy: -1793.544 where: short stacking energy: -771.890 Base-Backbone interact. energy: -3.625 local terms energy: -789.915450 where: bonds (distance) C4'-P energy: -127.360 bonds (distance) P-C4' energy: -151.181 flat angles C4'-P-C4' energy: -163.202 flat angles P-C4'-P energy: -117.657 tors. eta vs tors. theta energy: -230.516 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: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2356.513366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.513366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.953272 (E_RNA) where: Base-Base interactions energy: -1626.942 where: short stacking energy: -677.297 Base-Backbone interact. energy: 0.614 local terms energy: -733.625557 where: bonds (distance) C4'-P energy: -145.307 bonds (distance) P-C4' energy: -127.608 flat angles C4'-P-C4' energy: -161.014 flat angles P-C4'-P energy: -106.213 tors. eta vs tors. theta energy: -193.483 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: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -2238.894048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.894048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.531325 (E_RNA) where: Base-Base interactions energy: -1525.910 where: short stacking energy: -647.582 Base-Backbone interact. energy: 6.707 local terms energy: -722.328363 where: bonds (distance) C4'-P energy: -141.667 bonds (distance) P-C4' energy: -143.182 flat angles C4'-P-C4' energy: -167.199 flat angles P-C4'-P energy: -93.690 tors. eta vs tors. theta energy: -176.590 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: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -2124.615687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.615687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.042097 (E_RNA) where: Base-Base interactions energy: -1428.330 where: short stacking energy: -618.699 Base-Backbone interact. energy: 1.601 local terms energy: -699.313191 where: bonds (distance) C4'-P energy: -117.365 bonds (distance) P-C4' energy: -151.969 flat angles C4'-P-C4' energy: -158.644 flat angles P-C4'-P energy: -94.857 tors. eta vs tors. theta energy: -176.479 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -2016.084839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.084839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.982808 (E_RNA) where: Base-Base interactions energy: -1348.290 where: short stacking energy: -561.251 Base-Backbone interact. energy: -4.023 local terms energy: -666.669545 where: bonds (distance) C4'-P energy: -151.400 bonds (distance) P-C4' energy: -132.873 flat angles C4'-P-C4' energy: -143.553 flat angles P-C4'-P energy: -86.768 tors. eta vs tors. theta energy: -152.077 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1890.741590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.741590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.019604 (E_RNA) where: Base-Base interactions energy: -1266.858 where: short stacking energy: -522.975 Base-Backbone interact. energy: -0.119 local terms energy: -629.042350 where: bonds (distance) C4'-P energy: -126.937 bonds (distance) P-C4' energy: -127.184 flat angles C4'-P-C4' energy: -149.564 flat angles P-C4'-P energy: -98.794 tors. eta vs tors. theta energy: -126.565 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1803.415783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.415783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.268775 (E_RNA) where: Base-Base interactions energy: -1254.681 where: short stacking energy: -528.762 Base-Backbone interact. energy: -3.956 local terms energy: -548.631010 where: bonds (distance) C4'-P energy: -116.970 bonds (distance) P-C4' energy: -108.540 flat angles C4'-P-C4' energy: -138.092 flat angles P-C4'-P energy: -79.416 tors. eta vs tors. theta energy: -105.613 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: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2910.987785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.987785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.414601 (E_RNA) where: Base-Base interactions energy: -2011.248 where: short stacking energy: -841.686 Base-Backbone interact. energy: 0.382 local terms energy: -901.548309 where: bonds (distance) C4'-P energy: -154.613 bonds (distance) P-C4' energy: -167.302 flat angles C4'-P-C4' energy: -191.551 flat angles P-C4'-P energy: -131.922 tors. eta vs tors. theta energy: -256.160 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2803.289692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.289692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.611801 (E_RNA) where: Base-Base interactions energy: -1947.282 where: short stacking energy: -845.545 Base-Backbone interact. energy: 0.071 local terms energy: -858.401561 where: bonds (distance) C4'-P energy: -153.960 bonds (distance) P-C4' energy: -166.000 flat angles C4'-P-C4' energy: -180.485 flat angles P-C4'-P energy: -120.930 tors. eta vs tors. theta energy: -237.026 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: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2598.041367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.041367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.519661 (E_RNA) where: Base-Base interactions energy: -1756.945 where: short stacking energy: -767.349 Base-Backbone interact. energy: -3.036 local terms energy: -840.538188 where: bonds (distance) C4'-P energy: -152.402 bonds (distance) P-C4' energy: -157.968 flat angles C4'-P-C4' energy: -184.655 flat angles P-C4'-P energy: -129.982 tors. eta vs tors. theta energy: -215.531 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2567.787679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.787679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.111379 (E_RNA) where: Base-Base interactions energy: -1767.219 where: short stacking energy: -762.635 Base-Backbone interact. energy: 1.539 local terms energy: -804.431844 where: bonds (distance) C4'-P energy: -145.638 bonds (distance) P-C4' energy: -155.505 flat angles C4'-P-C4' energy: -171.173 flat angles P-C4'-P energy: -110.350 tors. eta vs tors. theta energy: -221.766 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: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2357.960786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.960786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.250390 (E_RNA) where: Base-Base interactions energy: -1593.275 where: short stacking energy: -651.265 Base-Backbone interact. energy: -2.776 local terms energy: -763.199202 where: bonds (distance) C4'-P energy: -135.803 bonds (distance) P-C4' energy: -174.682 flat angles C4'-P-C4' energy: -162.685 flat angles P-C4'-P energy: -100.472 tors. eta vs tors. theta energy: -189.557 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2242.748535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.748535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.890991 (E_RNA) where: Base-Base interactions energy: -1517.075 where: short stacking energy: -652.679 Base-Backbone interact. energy: -0.179 local terms energy: -727.636128 where: bonds (distance) C4'-P energy: -141.630 bonds (distance) P-C4' energy: -156.126 flat angles C4'-P-C4' energy: -155.326 flat angles P-C4'-P energy: -102.299 tors. eta vs tors. theta energy: -172.256 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -2089.949067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.949067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.535658 (E_RNA) where: Base-Base interactions energy: -1394.094 where: short stacking energy: -573.109 Base-Backbone interact. energy: -2.340 local terms energy: -696.101462 where: bonds (distance) C4'-P energy: -137.822 bonds (distance) P-C4' energy: -146.650 flat angles C4'-P-C4' energy: -160.593 flat angles P-C4'-P energy: -93.771 tors. eta vs tors. theta energy: -157.265 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -2025.402865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.402865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.228126 (E_RNA) where: Base-Base interactions energy: -1382.017 where: short stacking energy: -580.488 Base-Backbone interact. energy: 1.885 local terms energy: -648.096239 where: bonds (distance) C4'-P energy: -112.528 bonds (distance) P-C4' energy: -136.605 flat angles C4'-P-C4' energy: -149.219 flat angles P-C4'-P energy: -97.804 tors. eta vs tors. theta energy: -151.940 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: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1922.074086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.074086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.370955 (E_RNA) where: Base-Base interactions energy: -1326.047 where: short stacking energy: -555.155 Base-Backbone interact. energy: 6.772 local terms energy: -605.096207 where: bonds (distance) C4'-P energy: -124.914 bonds (distance) P-C4' energy: -125.313 flat angles C4'-P-C4' energy: -155.076 flat angles P-C4'-P energy: -70.233 tors. eta vs tors. theta energy: -129.560 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: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1819.443779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.443779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.358529 (E_RNA) where: Base-Base interactions energy: -1239.588 where: short stacking energy: -512.048 Base-Backbone interact. energy: -1.897 local terms energy: -581.873619 where: bonds (distance) C4'-P energy: -138.696 bonds (distance) P-C4' energy: -96.116 flat angles C4'-P-C4' energy: -151.010 flat angles P-C4'-P energy: -86.396 tors. eta vs tors. theta energy: -109.655 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2897.524019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.524019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.198816 (E_RNA) where: Base-Base interactions energy: -2037.263 where: short stacking energy: -845.351 Base-Backbone interact. energy: -4.509 local terms energy: -857.427168 where: bonds (distance) C4'-P energy: -139.322 bonds (distance) P-C4' energy: -172.981 flat angles C4'-P-C4' energy: -183.048 flat angles P-C4'-P energy: -120.755 tors. eta vs tors. theta energy: -241.322 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2816.595007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.595007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.581867 (E_RNA) where: Base-Base interactions energy: -1963.380 where: short stacking energy: -836.047 Base-Backbone interact. energy: 1.337 local terms energy: -856.538872 where: bonds (distance) C4'-P energy: -139.319 bonds (distance) P-C4' energy: -163.043 flat angles C4'-P-C4' energy: -190.432 flat angles P-C4'-P energy: -121.794 tors. eta vs tors. theta energy: -241.951 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2660.431226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.431226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.482223 (E_RNA) where: Base-Base interactions energy: -1859.158 where: short stacking energy: -764.549 Base-Backbone interact. energy: -1.640 local terms energy: -802.684098 where: bonds (distance) C4'-P energy: -142.324 bonds (distance) P-C4' energy: -151.515 flat angles C4'-P-C4' energy: -176.957 flat angles P-C4'-P energy: -112.295 tors. eta vs tors. theta energy: -219.593 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2587.449472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.449472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.408250 (E_RNA) where: Base-Base interactions energy: -1797.093 where: short stacking energy: -749.352 Base-Backbone interact. energy: 0.869 local terms energy: -793.184647 where: bonds (distance) C4'-P energy: -132.394 bonds (distance) P-C4' energy: -141.087 flat angles C4'-P-C4' energy: -174.609 flat angles P-C4'-P energy: -120.235 tors. eta vs tors. theta energy: -224.860 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2277.579554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.579554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.087927 (E_RNA) where: Base-Base interactions energy: -1573.402 where: short stacking energy: -656.177 Base-Backbone interact. energy: -0.966 local terms energy: -704.720512 where: bonds (distance) C4'-P energy: -119.552 bonds (distance) P-C4' energy: -145.387 flat angles C4'-P-C4' energy: -156.433 flat angles P-C4'-P energy: -117.202 tors. eta vs tors. theta energy: -166.146 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -2238.481471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.481471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.565817 (E_RNA) where: Base-Base interactions energy: -1525.011 where: short stacking energy: -652.204 Base-Backbone interact. energy: -0.598 local terms energy: -714.956498 where: bonds (distance) C4'-P energy: -135.488 bonds (distance) P-C4' energy: -150.586 flat angles C4'-P-C4' energy: -154.924 flat angles P-C4'-P energy: -105.006 tors. eta vs tors. theta energy: -168.952 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -2097.125138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.125138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.208438 (E_RNA) where: Base-Base interactions energy: -1423.446 where: short stacking energy: -606.673 Base-Backbone interact. energy: -0.866 local terms energy: -677.895860 where: bonds (distance) C4'-P energy: -138.060 bonds (distance) P-C4' energy: -131.878 flat angles C4'-P-C4' energy: -154.825 flat angles P-C4'-P energy: -88.649 tors. eta vs tors. theta energy: -164.483 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -2081.980193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.980193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.449180 (E_RNA) where: Base-Base interactions energy: -1431.842 where: short stacking energy: -600.970 Base-Backbone interact. energy: 0.288 local terms energy: -651.894817 where: bonds (distance) C4'-P energy: -130.606 bonds (distance) P-C4' energy: -131.837 flat angles C4'-P-C4' energy: -136.751 flat angles P-C4'-P energy: -85.188 tors. eta vs tors. theta energy: -167.513 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1980.649864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.649864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.658942 (E_RNA) where: Base-Base interactions energy: -1362.025 where: short stacking energy: -579.607 Base-Backbone interact. energy: 0.486 local terms energy: -622.119901 where: bonds (distance) C4'-P energy: -115.152 bonds (distance) P-C4' energy: -127.307 flat angles C4'-P-C4' energy: -150.933 flat angles P-C4'-P energy: -76.107 tors. eta vs tors. theta energy: -152.620 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: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1874.563628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.563628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.685536 (E_RNA) where: Base-Base interactions energy: -1275.523 where: short stacking energy: -516.639 Base-Backbone interact. energy: 2.314 local terms energy: -603.476702 where: bonds (distance) C4'-P energy: -118.227 bonds (distance) P-C4' energy: -131.825 flat angles C4'-P-C4' energy: -129.282 flat angles P-C4'-P energy: -87.729 tors. eta vs tors. theta energy: -136.413 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2906.847261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2906.847261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.720686 (E_RNA) where: Base-Base interactions energy: -2073.715 where: short stacking energy: -871.029 Base-Backbone interact. energy: -1.758 local terms energy: -833.247667 where: bonds (distance) C4'-P energy: -142.221 bonds (distance) P-C4' energy: -150.316 flat angles C4'-P-C4' energy: -173.613 flat angles P-C4'-P energy: -117.664 tors. eta vs tors. theta energy: -249.434 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: 217 Temperature: 0.950000 Total energy: -2787.343297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.343297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.390628 (E_RNA) where: Base-Base interactions energy: -1911.644 where: short stacking energy: -806.060 Base-Backbone interact. energy: -1.373 local terms energy: -876.374254 where: bonds (distance) C4'-P energy: -149.085 bonds (distance) P-C4' energy: -158.946 flat angles C4'-P-C4' energy: -192.157 flat angles P-C4'-P energy: -134.332 tors. eta vs tors. theta energy: -241.854 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2646.174374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.174374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.228089 (E_RNA) where: Base-Base interactions energy: -1822.478 where: short stacking energy: -778.435 Base-Backbone interact. energy: -0.724 local terms energy: -825.026071 where: bonds (distance) C4'-P energy: -160.585 bonds (distance) P-C4' energy: -158.131 flat angles C4'-P-C4' energy: -165.579 flat angles P-C4'-P energy: -114.035 tors. eta vs tors. theta energy: -226.696 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2560.564266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.564266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.500431 (E_RNA) where: Base-Base interactions energy: -1786.039 where: short stacking energy: -749.806 Base-Backbone interact. energy: -1.707 local terms energy: -774.754474 where: bonds (distance) C4'-P energy: -136.558 bonds (distance) P-C4' energy: -136.181 flat angles C4'-P-C4' energy: -164.647 flat angles P-C4'-P energy: -119.899 tors. eta vs tors. theta energy: -217.469 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2322.008526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.008526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.960887 (E_RNA) where: Base-Base interactions energy: -1623.952 where: short stacking energy: -683.250 Base-Backbone interact. energy: 0.923 local terms energy: -700.931320 where: bonds (distance) C4'-P energy: -133.032 bonds (distance) P-C4' energy: -129.397 flat angles C4'-P-C4' energy: -166.715 flat angles P-C4'-P energy: -92.807 tors. eta vs tors. theta energy: -178.979 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: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2264.858233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.858233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.081821 (E_RNA) where: Base-Base interactions energy: -1546.963 where: short stacking energy: -672.316 Base-Backbone interact. energy: -0.408 local terms energy: -719.711145 where: bonds (distance) C4'-P energy: -114.693 bonds (distance) P-C4' energy: -165.978 flat angles C4'-P-C4' energy: -162.514 flat angles P-C4'-P energy: -96.206 tors. eta vs tors. theta energy: -180.320 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -2039.742645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.742645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.523719 (E_RNA) where: Base-Base interactions energy: -1358.678 where: short stacking energy: -575.937 Base-Backbone interact. energy: 1.587 local terms energy: -684.433118 where: bonds (distance) C4'-P energy: -130.720 bonds (distance) P-C4' energy: -147.075 flat angles C4'-P-C4' energy: -165.854 flat angles P-C4'-P energy: -92.573 tors. eta vs tors. theta energy: -148.211 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -2017.259390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.259390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.619933 (E_RNA) where: Base-Base interactions energy: -1366.776 where: short stacking energy: -590.632 Base-Backbone interact. energy: 1.213 local terms energy: -654.057507 where: bonds (distance) C4'-P energy: -132.178 bonds (distance) P-C4' energy: -130.750 flat angles C4'-P-C4' energy: -154.699 flat angles P-C4'-P energy: -94.088 tors. eta vs tors. theta energy: -142.343 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: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1912.854112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.854112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.678685 (E_RNA) where: Base-Base interactions energy: -1278.927 where: short stacking energy: -521.292 Base-Backbone interact. energy: 3.730 local terms energy: -641.481889 where: bonds (distance) C4'-P energy: -143.322 bonds (distance) P-C4' energy: -135.126 flat angles C4'-P-C4' energy: -146.124 flat angles P-C4'-P energy: -96.288 tors. eta vs tors. theta energy: -120.622 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: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1855.487588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.487588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.791251 (E_RNA) where: Base-Base interactions energy: -1255.105 where: short stacking energy: -540.135 Base-Backbone interact. energy: 4.162 local terms energy: -609.848086 where: bonds (distance) C4'-P energy: -123.905 bonds (distance) P-C4' energy: -125.565 flat angles C4'-P-C4' energy: -138.297 flat angles P-C4'-P energy: -81.178 tors. eta vs tors. theta energy: -140.904 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2894.193605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.193605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.245010 (E_RNA) where: Base-Base interactions energy: -2040.436 where: short stacking energy: -818.260 Base-Backbone interact. energy: -5.854 local terms energy: -848.955500 where: bonds (distance) C4'-P energy: -160.045 bonds (distance) P-C4' energy: -161.360 flat angles C4'-P-C4' energy: -180.881 flat angles P-C4'-P energy: -114.420 tors. eta vs tors. theta energy: -232.249 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2796.741599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.741599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.573246 (E_RNA) where: Base-Base interactions energy: -1942.387 where: short stacking energy: -822.417 Base-Backbone interact. energy: -3.856 local terms energy: -854.330154 where: bonds (distance) C4'-P energy: -145.332 bonds (distance) P-C4' energy: -164.767 flat angles C4'-P-C4' energy: -173.894 flat angles P-C4'-P energy: -123.983 tors. eta vs tors. theta energy: -246.355 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2620.321232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.321232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.168579 (E_RNA) where: Base-Base interactions energy: -1787.784 where: short stacking energy: -774.702 Base-Backbone interact. energy: -2.158 local terms energy: -832.226615 where: bonds (distance) C4'-P energy: -153.637 bonds (distance) P-C4' energy: -153.422 flat angles C4'-P-C4' energy: -175.688 flat angles P-C4'-P energy: -112.910 tors. eta vs tors. theta energy: -236.570 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2577.097255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.097255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.484324 (E_RNA) where: Base-Base interactions energy: -1796.566 where: short stacking energy: -760.588 Base-Backbone interact. energy: -1.971 local terms energy: -779.947868 where: bonds (distance) C4'-P energy: -145.759 bonds (distance) P-C4' energy: -155.435 flat angles C4'-P-C4' energy: -161.029 flat angles P-C4'-P energy: -110.030 tors. eta vs tors. theta energy: -207.696 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -2328.025014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.025014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.149594 (E_RNA) where: Base-Base interactions energy: -1580.028 where: short stacking energy: -683.962 Base-Backbone interact. energy: -2.692 local terms energy: -746.429983 where: bonds (distance) C4'-P energy: -129.546 bonds (distance) P-C4' energy: -151.684 flat angles C4'-P-C4' energy: -160.554 flat angles P-C4'-P energy: -111.400 tors. eta vs tors. theta energy: -193.246 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -2236.773631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.773631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.502347 (E_RNA) where: Base-Base interactions energy: -1499.548 where: short stacking energy: -654.380 Base-Backbone interact. energy: -2.430 local terms energy: -736.523961 where: bonds (distance) C4'-P energy: -122.091 bonds (distance) P-C4' energy: -145.299 flat angles C4'-P-C4' energy: -173.875 flat angles P-C4'-P energy: -117.902 tors. eta vs tors. theta energy: -177.357 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: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -2062.821928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.821928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.088587 (E_RNA) where: Base-Base interactions energy: -1405.452 where: short stacking energy: -602.442 Base-Backbone interact. energy: -3.874 local terms energy: -656.762127 where: bonds (distance) C4'-P energy: -112.758 bonds (distance) P-C4' energy: -123.034 flat angles C4'-P-C4' energy: -151.102 flat angles P-C4'-P energy: -99.489 tors. eta vs tors. theta energy: -170.380 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1999.479857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.479857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.973604 (E_RNA) where: Base-Base interactions energy: -1372.262 where: short stacking energy: -563.969 Base-Backbone interact. energy: -3.707 local terms energy: -627.004161 where: bonds (distance) C4'-P energy: -106.609 bonds (distance) P-C4' energy: -134.628 flat angles C4'-P-C4' energy: -145.984 flat angles P-C4'-P energy: -89.111 tors. eta vs tors. theta energy: -150.672 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1936.095641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.095641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.492584 (E_RNA) where: Base-Base interactions energy: -1372.243 where: short stacking energy: -568.955 Base-Backbone interact. energy: 1.006 local terms energy: -567.255287 where: bonds (distance) C4'-P energy: -115.896 bonds (distance) P-C4' energy: -109.824 flat angles C4'-P-C4' energy: -131.351 flat angles P-C4'-P energy: -69.235 tors. eta vs tors. theta energy: -140.948 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1854.434152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.434152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.228475 (E_RNA) where: Base-Base interactions energy: -1273.413 where: short stacking energy: -525.118 Base-Backbone interact. energy: 2.285 local terms energy: -586.100615 where: bonds (distance) C4'-P energy: -127.535 bonds (distance) P-C4' energy: -112.698 flat angles C4'-P-C4' energy: -139.117 flat angles P-C4'-P energy: -92.214 tors. eta vs tors. theta energy: -114.536 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2893.639975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.639975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.491840 (E_RNA) where: Base-Base interactions energy: -2011.484 where: short stacking energy: -853.519 Base-Backbone interact. energy: -3.550 local terms energy: -880.457959 where: bonds (distance) C4'-P energy: -163.658 bonds (distance) P-C4' energy: -156.733 flat angles C4'-P-C4' energy: -187.311 flat angles P-C4'-P energy: -118.268 tors. eta vs tors. theta energy: -254.488 Dist. restrs. and SS energy: 1.852 (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: 219 Temperature: 0.950000 Total energy: -2820.995501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.995501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.979327 (E_RNA) where: Base-Base interactions energy: -1972.811 where: short stacking energy: -822.091 Base-Backbone interact. energy: -1.736 local terms energy: -848.431930 where: bonds (distance) C4'-P energy: -153.559 bonds (distance) P-C4' energy: -158.329 flat angles C4'-P-C4' energy: -168.062 flat angles P-C4'-P energy: -130.222 tors. eta vs tors. theta energy: -238.261 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2657.194011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.194011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.150595 (E_RNA) where: Base-Base interactions energy: -1813.776 where: short stacking energy: -827.009 Base-Backbone interact. energy: 0.787 local terms energy: -846.161808 where: bonds (distance) C4'-P energy: -151.722 bonds (distance) P-C4' energy: -138.895 flat angles C4'-P-C4' energy: -181.198 flat angles P-C4'-P energy: -128.418 tors. eta vs tors. theta energy: -245.930 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2576.214767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.214767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.796717 (E_RNA) where: Base-Base interactions energy: -1756.807 where: short stacking energy: -733.904 Base-Backbone interact. energy: 1.259 local terms energy: -824.248588 where: bonds (distance) C4'-P energy: -152.224 bonds (distance) P-C4' energy: -154.696 flat angles C4'-P-C4' energy: -172.812 flat angles P-C4'-P energy: -116.161 tors. eta vs tors. theta energy: -228.356 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -2339.112368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.112368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.449583 (E_RNA) where: Base-Base interactions energy: -1604.599 where: short stacking energy: -683.102 Base-Backbone interact. energy: -3.502 local terms energy: -732.348683 where: bonds (distance) C4'-P energy: -141.442 bonds (distance) P-C4' energy: -135.773 flat angles C4'-P-C4' energy: -163.413 flat angles P-C4'-P energy: -116.080 tors. eta vs tors. theta energy: -175.640 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2370.661599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.661599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.242305 (E_RNA) where: Base-Base interactions energy: -1648.407 where: short stacking energy: -700.190 Base-Backbone interact. energy: 3.971 local terms energy: -727.807115 where: bonds (distance) C4'-P energy: -115.424 bonds (distance) P-C4' energy: -134.209 flat angles C4'-P-C4' energy: -172.153 flat angles P-C4'-P energy: -107.032 tors. eta vs tors. theta energy: -198.990 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -2094.391425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.391425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.080380 (E_RNA) where: Base-Base interactions energy: -1402.749 where: short stacking energy: -594.851 Base-Backbone interact. energy: -0.005 local terms energy: -694.325964 where: bonds (distance) C4'-P energy: -133.417 bonds (distance) P-C4' energy: -128.513 flat angles C4'-P-C4' energy: -151.771 flat angles P-C4'-P energy: -112.701 tors. eta vs tors. theta energy: -167.924 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: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -2003.416545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.416545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.836496 (E_RNA) where: Base-Base interactions energy: -1395.233 where: short stacking energy: -578.870 Base-Backbone interact. energy: 8.460 local terms energy: -620.063655 where: bonds (distance) C4'-P energy: -112.622 bonds (distance) P-C4' energy: -135.856 flat angles C4'-P-C4' energy: -149.785 flat angles P-C4'-P energy: -82.171 tors. eta vs tors. theta energy: -139.631 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1933.080165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.080165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.021327 (E_RNA) where: Base-Base interactions energy: -1303.340 where: short stacking energy: -557.130 Base-Backbone interact. energy: -3.534 local terms energy: -629.147167 where: bonds (distance) C4'-P energy: -123.310 bonds (distance) P-C4' energy: -138.829 flat angles C4'-P-C4' energy: -134.546 flat angles P-C4'-P energy: -98.639 tors. eta vs tors. theta energy: -133.823 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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1846.595501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.595501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.137343 (E_RNA) where: Base-Base interactions energy: -1239.571 where: short stacking energy: -517.202 Base-Backbone interact. energy: -3.379 local terms energy: -608.186868 where: bonds (distance) C4'-P energy: -112.325 bonds (distance) P-C4' energy: -143.077 flat angles C4'-P-C4' energy: -135.543 flat angles P-C4'-P energy: -84.791 tors. eta vs tors. theta energy: -132.452 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2902.348712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.348712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.424028 (E_RNA) where: Base-Base interactions energy: -2046.951 where: short stacking energy: -841.099 Base-Backbone interact. energy: -5.711 local terms energy: -850.761442 where: bonds (distance) C4'-P energy: -148.846 bonds (distance) P-C4' energy: -153.219 flat angles C4'-P-C4' energy: -176.891 flat angles P-C4'-P energy: -131.740 tors. eta vs tors. theta energy: -240.065 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2810.470599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.470599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.911995 (E_RNA) where: Base-Base interactions energy: -1957.420 where: short stacking energy: -806.491 Base-Backbone interact. energy: -1.199 local terms energy: -854.292974 where: bonds (distance) C4'-P energy: -163.820 bonds (distance) P-C4' energy: -155.759 flat angles C4'-P-C4' energy: -174.609 flat angles P-C4'-P energy: -118.483 tors. eta vs tors. theta energy: -241.622 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2664.624429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.624429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.130203 (E_RNA) where: Base-Base interactions energy: -1841.124 where: short stacking energy: -771.932 Base-Backbone interact. energy: 3.718 local terms energy: -828.724399 where: bonds (distance) C4'-P energy: -143.634 bonds (distance) P-C4' energy: -162.382 flat angles C4'-P-C4' energy: -184.840 flat angles P-C4'-P energy: -110.087 tors. eta vs tors. theta energy: -227.782 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2548.001464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.001464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.350657 (E_RNA) where: Base-Base interactions energy: -1746.444 where: short stacking energy: -719.696 Base-Backbone interact. energy: -1.928 local terms energy: -801.978954 where: bonds (distance) C4'-P energy: -136.995 bonds (distance) P-C4' energy: -143.167 flat angles C4'-P-C4' energy: -178.010 flat angles P-C4'-P energy: -118.997 tors. eta vs tors. theta energy: -224.811 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: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2307.572565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.572565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.376655 (E_RNA) where: Base-Base interactions energy: -1569.346 where: short stacking energy: -676.062 Base-Backbone interact. energy: -1.597 local terms energy: -738.434027 where: bonds (distance) C4'-P energy: -141.053 bonds (distance) P-C4' energy: -158.236 flat angles C4'-P-C4' energy: -149.311 flat angles P-C4'-P energy: -101.133 tors. eta vs tors. theta energy: -188.702 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -2209.070811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.070811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.506028 (E_RNA) where: Base-Base interactions energy: -1501.575 where: short stacking energy: -647.079 Base-Backbone interact. energy: 3.604 local terms energy: -713.534619 where: bonds (distance) C4'-P energy: -145.557 bonds (distance) P-C4' energy: -148.581 flat angles C4'-P-C4' energy: -146.431 flat angles P-C4'-P energy: -99.302 tors. eta vs tors. theta energy: -173.663 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2142.355736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.355736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.602205 (E_RNA) where: Base-Base interactions energy: -1455.318 where: short stacking energy: -615.877 Base-Backbone interact. energy: 4.264 local terms energy: -693.548901 where: bonds (distance) C4'-P energy: -119.654 bonds (distance) P-C4' energy: -143.992 flat angles C4'-P-C4' energy: -160.636 flat angles P-C4'-P energy: -96.972 tors. eta vs tors. theta energy: -172.295 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -2050.520114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.520114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.751907 (E_RNA) where: Base-Base interactions energy: -1403.529 where: short stacking energy: -571.405 Base-Backbone interact. energy: -1.768 local terms energy: -647.455235 where: bonds (distance) C4'-P energy: -119.371 bonds (distance) P-C4' energy: -131.499 flat angles C4'-P-C4' energy: -153.239 flat angles P-C4'-P energy: -103.424 tors. eta vs tors. theta energy: -139.923 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: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1940.796412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.796412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.654415 (E_RNA) where: Base-Base interactions energy: -1325.786 where: short stacking energy: -549.307 Base-Backbone interact. energy: -2.229 local terms energy: -617.639188 where: bonds (distance) C4'-P energy: -118.433 bonds (distance) P-C4' energy: -133.555 flat angles C4'-P-C4' energy: -150.835 flat angles P-C4'-P energy: -84.155 tors. eta vs tors. theta energy: -130.661 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1879.114916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.114916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.546689 (E_RNA) where: Base-Base interactions energy: -1265.531 where: short stacking energy: -533.137 Base-Backbone interact. energy: -2.259 local terms energy: -613.756941 where: bonds (distance) C4'-P energy: -138.745 bonds (distance) P-C4' energy: -140.989 flat angles C4'-P-C4' energy: -128.505 flat angles P-C4'-P energy: -63.968 tors. eta vs tors. theta energy: -141.551 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: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2881.727126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.727126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.585481 (E_RNA) where: Base-Base interactions energy: -2008.080 where: short stacking energy: -833.549 Base-Backbone interact. energy: 1.412 local terms energy: -876.917559 where: bonds (distance) C4'-P energy: -171.126 bonds (distance) P-C4' energy: -166.939 flat angles C4'-P-C4' energy: -187.443 flat angles P-C4'-P energy: -122.831 tors. eta vs tors. theta energy: -228.579 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2797.426191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.426191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.915487 (E_RNA) where: Base-Base interactions energy: -1930.377 where: short stacking energy: -815.912 Base-Backbone interact. energy: -0.593 local terms energy: -868.946253 where: bonds (distance) C4'-P energy: -164.260 bonds (distance) P-C4' energy: -146.896 flat angles C4'-P-C4' energy: -194.148 flat angles P-C4'-P energy: -126.333 tors. eta vs tors. theta energy: -237.310 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2607.634746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.634746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.015440 (E_RNA) where: Base-Base interactions energy: -1820.476 where: short stacking energy: -746.738 Base-Backbone interact. energy: 3.359 local terms energy: -791.897982 where: bonds (distance) C4'-P energy: -148.435 bonds (distance) P-C4' energy: -155.536 flat angles C4'-P-C4' energy: -172.483 flat angles P-C4'-P energy: -109.778 tors. eta vs tors. theta energy: -205.666 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2538.174760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.174760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.752192 (E_RNA) where: Base-Base interactions energy: -1726.820 where: short stacking energy: -720.019 Base-Backbone interact. energy: -3.459 local terms energy: -809.472931 where: bonds (distance) C4'-P energy: -161.298 bonds (distance) P-C4' energy: -153.302 flat angles C4'-P-C4' energy: -166.752 flat angles P-C4'-P energy: -110.428 tors. eta vs tors. theta energy: -217.693 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -2379.137635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.137635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.662273 (E_RNA) where: Base-Base interactions energy: -1604.306 where: short stacking energy: -683.980 Base-Backbone interact. energy: 0.014 local terms energy: -776.370225 where: bonds (distance) C4'-P energy: -155.054 bonds (distance) P-C4' energy: -146.018 flat angles C4'-P-C4' energy: -177.325 flat angles P-C4'-P energy: -105.400 tors. eta vs tors. theta energy: -192.573 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2238.666618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.666618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.510226 (E_RNA) where: Base-Base interactions energy: -1533.231 where: short stacking energy: -623.854 Base-Backbone interact. energy: 5.980 local terms energy: -714.258821 where: bonds (distance) C4'-P energy: -124.782 bonds (distance) P-C4' energy: -152.926 flat angles C4'-P-C4' energy: -172.168 flat angles P-C4'-P energy: -92.460 tors. eta vs tors. theta energy: -171.923 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -2092.151872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.151872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.217927 (E_RNA) where: Base-Base interactions energy: -1426.999 where: short stacking energy: -592.074 Base-Backbone interact. energy: 5.515 local terms energy: -672.733596 where: bonds (distance) C4'-P energy: -139.558 bonds (distance) P-C4' energy: -132.497 flat angles C4'-P-C4' energy: -140.456 flat angles P-C4'-P energy: -96.118 tors. eta vs tors. theta energy: -164.105 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -2015.115233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.115233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.060537 (E_RNA) where: Base-Base interactions energy: -1356.332 where: short stacking energy: -559.410 Base-Backbone interact. energy: -4.502 local terms energy: -656.227408 where: bonds (distance) C4'-P energy: -128.130 bonds (distance) P-C4' energy: -148.404 flat angles C4'-P-C4' energy: -148.075 flat angles P-C4'-P energy: -95.886 tors. eta vs tors. theta energy: -135.732 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1911.966225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.966225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.825157 (E_RNA) where: Base-Base interactions energy: -1256.776 where: short stacking energy: -539.725 Base-Backbone interact. energy: -2.716 local terms energy: -656.333525 where: bonds (distance) C4'-P energy: -137.870 bonds (distance) P-C4' energy: -141.845 flat angles C4'-P-C4' energy: -161.796 flat angles P-C4'-P energy: -83.761 tors. eta vs tors. theta energy: -131.062 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: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1926.588899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.588899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.100612 (E_RNA) where: Base-Base interactions energy: -1306.997 where: short stacking energy: -547.714 Base-Backbone interact. energy: -1.980 local terms energy: -619.123579 where: bonds (distance) C4'-P energy: -118.761 bonds (distance) P-C4' energy: -131.818 flat angles C4'-P-C4' energy: -144.374 flat angles P-C4'-P energy: -77.060 tors. eta vs tors. theta energy: -147.111 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2890.603909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.603909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.489364 (E_RNA) where: Base-Base interactions energy: -1995.311 where: short stacking energy: -836.596 Base-Backbone interact. energy: -3.804 local terms energy: -893.374385 where: bonds (distance) C4'-P energy: -165.046 bonds (distance) P-C4' energy: -175.189 flat angles C4'-P-C4' energy: -183.999 flat angles P-C4'-P energy: -117.623 tors. eta vs tors. theta energy: -251.517 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2776.081427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.081427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.525977 (E_RNA) where: Base-Base interactions energy: -1902.597 where: short stacking energy: -820.590 Base-Backbone interact. energy: -2.814 local terms energy: -873.114863 where: bonds (distance) C4'-P energy: -155.485 bonds (distance) P-C4' energy: -154.553 flat angles C4'-P-C4' energy: -190.124 flat angles P-C4'-P energy: -136.125 tors. eta vs tors. theta energy: -236.828 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: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2707.779862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.779862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.856348 (E_RNA) where: Base-Base interactions energy: -1887.501 where: short stacking energy: -802.818 Base-Backbone interact. energy: 0.374 local terms energy: -821.729515 where: bonds (distance) C4'-P energy: -154.680 bonds (distance) P-C4' energy: -161.177 flat angles C4'-P-C4' energy: -168.634 flat angles P-C4'-P energy: -104.481 tors. eta vs tors. theta energy: -232.758 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2555.310119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.310119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.085632 (E_RNA) where: Base-Base interactions energy: -1798.955 where: short stacking energy: -763.275 Base-Backbone interact. energy: -1.499 local terms energy: -756.631894 where: bonds (distance) C4'-P energy: -124.409 bonds (distance) P-C4' energy: -149.701 flat angles C4'-P-C4' energy: -173.334 flat angles P-C4'-P energy: -94.332 tors. eta vs tors. theta energy: -214.856 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -2333.254367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.254367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.268314 (E_RNA) where: Base-Base interactions energy: -1613.649 where: short stacking energy: -697.743 Base-Backbone interact. energy: -3.019 local terms energy: -718.600399 where: bonds (distance) C4'-P energy: -116.883 bonds (distance) P-C4' energy: -125.079 flat angles C4'-P-C4' energy: -171.987 flat angles P-C4'-P energy: -110.625 tors. eta vs tors. theta energy: -194.026 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2207.779993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.779993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.822765 (E_RNA) where: Base-Base interactions energy: -1508.844 where: short stacking energy: -635.834 Base-Backbone interact. energy: -1.114 local terms energy: -699.864676 where: bonds (distance) C4'-P energy: -124.874 bonds (distance) P-C4' energy: -155.594 flat angles C4'-P-C4' energy: -146.519 flat angles P-C4'-P energy: -96.020 tors. eta vs tors. theta energy: -176.858 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -2134.791354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.791354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.004881 (E_RNA) where: Base-Base interactions energy: -1436.215 where: short stacking energy: -602.201 Base-Backbone interact. energy: -2.468 local terms energy: -698.321651 where: bonds (distance) C4'-P energy: -134.667 bonds (distance) P-C4' energy: -141.689 flat angles C4'-P-C4' energy: -163.397 flat angles P-C4'-P energy: -87.649 tors. eta vs tors. theta energy: -170.920 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1993.463166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.463166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.572230 (E_RNA) where: Base-Base interactions energy: -1358.483 where: short stacking energy: -567.624 Base-Backbone interact. energy: -2.450 local terms energy: -635.639334 where: bonds (distance) C4'-P energy: -137.667 bonds (distance) P-C4' energy: -130.780 flat angles C4'-P-C4' energy: -132.070 flat angles P-C4'-P energy: -89.750 tors. eta vs tors. theta energy: -145.373 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: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1944.173978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.173978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.820789 (E_RNA) where: Base-Base interactions energy: -1338.494 where: short stacking energy: -578.425 Base-Backbone interact. energy: -1.713 local terms energy: -606.612845 where: bonds (distance) C4'-P energy: -117.503 bonds (distance) P-C4' energy: -122.287 flat angles C4'-P-C4' energy: -151.421 flat angles P-C4'-P energy: -77.771 tors. eta vs tors. theta energy: -137.631 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: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1880.448185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.448185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.669698 (E_RNA) where: Base-Base interactions energy: -1264.369 where: short stacking energy: -509.834 Base-Backbone interact. energy: 0.954 local terms energy: -620.254937 where: bonds (distance) C4'-P energy: -138.566 bonds (distance) P-C4' energy: -131.736 flat angles C4'-P-C4' energy: -126.473 flat angles P-C4'-P energy: -90.553 tors. eta vs tors. theta energy: -132.926 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2881.161312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.161312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.553574 (E_RNA) where: Base-Base interactions energy: -2008.545 where: short stacking energy: -835.207 Base-Backbone interact. energy: -3.820 local terms energy: -871.188692 where: bonds (distance) C4'-P energy: -150.654 bonds (distance) P-C4' energy: -158.578 flat angles C4'-P-C4' energy: -194.097 flat angles P-C4'-P energy: -123.291 tors. eta vs tors. theta energy: -244.569 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2777.231464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.231464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.659969 (E_RNA) where: Base-Base interactions energy: -1933.596 where: short stacking energy: -821.190 Base-Backbone interact. energy: 1.120 local terms energy: -846.184319 where: bonds (distance) C4'-P energy: -163.662 bonds (distance) P-C4' energy: -151.487 flat angles C4'-P-C4' energy: -174.457 flat angles P-C4'-P energy: -117.567 tors. eta vs tors. theta energy: -239.011 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2673.914961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.914961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.052546 (E_RNA) where: Base-Base interactions energy: -1850.823 where: short stacking energy: -785.990 Base-Backbone interact. energy: -0.901 local terms energy: -823.328727 where: bonds (distance) C4'-P energy: -147.618 bonds (distance) P-C4' energy: -156.195 flat angles C4'-P-C4' energy: -178.230 flat angles P-C4'-P energy: -114.896 tors. eta vs tors. theta energy: -226.390 Dist. restrs. and SS energy: 1.138 (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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2576.236436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.236436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.528681 (E_RNA) where: Base-Base interactions energy: -1780.178 where: short stacking energy: -764.018 Base-Backbone interact. energy: -2.432 local terms energy: -794.919291 where: bonds (distance) C4'-P energy: -143.539 bonds (distance) P-C4' energy: -136.032 flat angles C4'-P-C4' energy: -168.720 flat angles P-C4'-P energy: -108.611 tors. eta vs tors. theta energy: -238.017 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2350.512214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.512214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.397777 (E_RNA) where: Base-Base interactions energy: -1569.711 where: short stacking energy: -687.332 Base-Backbone interact. energy: -0.281 local terms energy: -783.405622 where: bonds (distance) C4'-P energy: -163.562 bonds (distance) P-C4' energy: -142.530 flat angles C4'-P-C4' energy: -171.029 flat angles P-C4'-P energy: -109.010 tors. eta vs tors. theta energy: -197.276 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -2201.773849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.773849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.633515 (E_RNA) where: Base-Base interactions energy: -1504.534 where: short stacking energy: -633.521 Base-Backbone interact. energy: -0.133 local terms energy: -698.966728 where: bonds (distance) C4'-P energy: -136.569 bonds (distance) P-C4' energy: -153.163 flat angles C4'-P-C4' energy: -153.047 flat angles P-C4'-P energy: -93.496 tors. eta vs tors. theta energy: -162.691 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: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2102.677000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.677000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.761510 (E_RNA) where: Base-Base interactions energy: -1433.014 where: short stacking energy: -622.580 Base-Backbone interact. energy: -1.151 local terms energy: -670.597116 where: bonds (distance) C4'-P energy: -137.902 bonds (distance) P-C4' energy: -137.890 flat angles C4'-P-C4' energy: -145.222 flat angles P-C4'-P energy: -88.032 tors. eta vs tors. theta energy: -161.551 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1976.492714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.492714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.038522 (E_RNA) where: Base-Base interactions energy: -1343.215 where: short stacking energy: -591.409 Base-Backbone interact. energy: -4.243 local terms energy: -631.580675 where: bonds (distance) C4'-P energy: -117.511 bonds (distance) P-C4' energy: -127.806 flat angles C4'-P-C4' energy: -151.451 flat angles P-C4'-P energy: -81.174 tors. eta vs tors. theta energy: -153.638 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1921.553532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.553532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.156462 (E_RNA) where: Base-Base interactions energy: -1306.529 where: short stacking energy: -528.962 Base-Backbone interact. energy: 1.575 local terms energy: -619.202565 where: bonds (distance) C4'-P energy: -129.332 bonds (distance) P-C4' energy: -139.245 flat angles C4'-P-C4' energy: -112.898 flat angles P-C4'-P energy: -96.274 tors. eta vs tors. theta energy: -141.454 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1909.808200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.808200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.064608 (E_RNA) where: Base-Base interactions energy: -1269.347 where: short stacking energy: -510.862 Base-Backbone interact. energy: -0.618 local terms energy: -642.099648 where: bonds (distance) C4'-P energy: -116.229 bonds (distance) P-C4' energy: -149.824 flat angles C4'-P-C4' energy: -134.632 flat angles P-C4'-P energy: -102.537 tors. eta vs tors. theta energy: -138.878 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2873.211518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.211518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.312521 (E_RNA) where: Base-Base interactions energy: -1996.106 where: short stacking energy: -861.623 Base-Backbone interact. energy: -7.521 local terms energy: -871.685729 where: bonds (distance) C4'-P energy: -152.007 bonds (distance) P-C4' energy: -160.188 flat angles C4'-P-C4' energy: -187.680 flat angles P-C4'-P energy: -125.771 tors. eta vs tors. theta energy: -246.040 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2757.378927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.378927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.707009 (E_RNA) where: Base-Base interactions energy: -1916.477 where: short stacking energy: -798.065 Base-Backbone interact. energy: -1.695 local terms energy: -840.535094 where: bonds (distance) C4'-P energy: -147.571 bonds (distance) P-C4' energy: -167.058 flat angles C4'-P-C4' energy: -172.644 flat angles P-C4'-P energy: -114.335 tors. eta vs tors. theta energy: -238.928 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2695.207862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.207862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.200283 (E_RNA) where: Base-Base interactions energy: -1869.409 where: short stacking energy: -765.972 Base-Backbone interact. energy: -1.130 local terms energy: -825.661856 where: bonds (distance) C4'-P energy: -148.250 bonds (distance) P-C4' energy: -166.427 flat angles C4'-P-C4' energy: -169.598 flat angles P-C4'-P energy: -111.583 tors. eta vs tors. theta energy: -229.803 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2585.576864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.576864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.667618 (E_RNA) where: Base-Base interactions energy: -1766.110 where: short stacking energy: -755.283 Base-Backbone interact. energy: -0.260 local terms energy: -820.297715 where: bonds (distance) C4'-P energy: -153.333 bonds (distance) P-C4' energy: -156.233 flat angles C4'-P-C4' energy: -173.190 flat angles P-C4'-P energy: -116.416 tors. eta vs tors. theta energy: -221.126 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2392.408405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.408405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.529838 (E_RNA) where: Base-Base interactions energy: -1629.363 where: short stacking energy: -693.363 Base-Backbone interact. energy: -1.219 local terms energy: -762.948123 where: bonds (distance) C4'-P energy: -143.513 bonds (distance) P-C4' energy: -149.925 flat angles C4'-P-C4' energy: -170.068 flat angles P-C4'-P energy: -109.002 tors. eta vs tors. theta energy: -190.440 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -2231.484448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.484448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.046006 (E_RNA) where: Base-Base interactions energy: -1516.609 where: short stacking energy: -635.369 Base-Backbone interact. energy: -1.556 local terms energy: -714.880547 where: bonds (distance) C4'-P energy: -141.968 bonds (distance) P-C4' energy: -124.918 flat angles C4'-P-C4' energy: -167.656 flat angles P-C4'-P energy: -102.495 tors. eta vs tors. theta energy: -177.842 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -2104.619908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.619908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.777895 (E_RNA) where: Base-Base interactions energy: -1410.221 where: short stacking energy: -584.541 Base-Backbone interact. energy: -0.515 local terms energy: -697.042641 where: bonds (distance) C4'-P energy: -134.269 bonds (distance) P-C4' energy: -140.569 flat angles C4'-P-C4' energy: -160.095 flat angles P-C4'-P energy: -99.353 tors. eta vs tors. theta energy: -162.757 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -2060.071045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.071045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.232140 (E_RNA) where: Base-Base interactions energy: -1391.972 where: short stacking energy: -580.911 Base-Backbone interact. energy: -5.017 local terms energy: -665.242913 where: bonds (distance) C4'-P energy: -129.728 bonds (distance) P-C4' energy: -126.469 flat angles C4'-P-C4' energy: -152.712 flat angles P-C4'-P energy: -90.685 tors. eta vs tors. theta energy: -165.650 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1899.846850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.846850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.063113 (E_RNA) where: Base-Base interactions energy: -1303.225 where: short stacking energy: -553.862 Base-Backbone interact. energy: 12.671 local terms energy: -612.508889 where: bonds (distance) C4'-P energy: -133.728 bonds (distance) P-C4' energy: -120.463 flat angles C4'-P-C4' energy: -112.137 flat angles P-C4'-P energy: -106.681 tors. eta vs tors. theta energy: -139.500 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1874.125272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.125272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.905223 (E_RNA) where: Base-Base interactions energy: -1285.731 where: short stacking energy: -522.137 Base-Backbone interact. energy: -2.186 local terms energy: -588.988711 where: bonds (distance) C4'-P energy: -122.370 bonds (distance) P-C4' energy: -110.305 flat angles C4'-P-C4' energy: -143.568 flat angles P-C4'-P energy: -94.474 tors. eta vs tors. theta energy: -118.271 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2881.529446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.529446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.321059 (E_RNA) where: Base-Base interactions energy: -1994.182 where: short stacking energy: -827.737 Base-Backbone interact. energy: -6.023 local terms energy: -883.116124 where: bonds (distance) C4'-P energy: -160.020 bonds (distance) P-C4' energy: -153.403 flat angles C4'-P-C4' energy: -192.796 flat angles P-C4'-P energy: -138.297 tors. eta vs tors. theta energy: -238.600 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2762.965997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.965997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.261397 (E_RNA) where: Base-Base interactions energy: -1886.159 where: short stacking energy: -794.739 Base-Backbone interact. energy: -2.530 local terms energy: -875.571795 where: bonds (distance) C4'-P energy: -176.837 bonds (distance) P-C4' energy: -154.951 flat angles C4'-P-C4' energy: -188.163 flat angles P-C4'-P energy: -130.230 tors. eta vs tors. theta energy: -225.391 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2724.427756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.427756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.768989 (E_RNA) where: Base-Base interactions energy: -1894.189 where: short stacking energy: -788.622 Base-Backbone interact. energy: -0.942 local terms energy: -830.638261 where: bonds (distance) C4'-P energy: -157.813 bonds (distance) P-C4' energy: -153.876 flat angles C4'-P-C4' energy: -179.236 flat angles P-C4'-P energy: -120.537 tors. eta vs tors. theta energy: -219.177 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2565.996165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.996165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.480036 (E_RNA) where: Base-Base interactions energy: -1799.636 where: short stacking energy: -737.198 Base-Backbone interact. energy: 4.406 local terms energy: -773.250039 where: bonds (distance) C4'-P energy: -143.977 bonds (distance) P-C4' energy: -144.506 flat angles C4'-P-C4' energy: -166.236 flat angles P-C4'-P energy: -111.678 tors. eta vs tors. theta energy: -206.853 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: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2420.646385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.646385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.389176 (E_RNA) where: Base-Base interactions energy: -1629.663 where: short stacking energy: -712.768 Base-Backbone interact. energy: 0.754 local terms energy: -794.479887 where: bonds (distance) C4'-P energy: -148.869 bonds (distance) P-C4' energy: -150.517 flat angles C4'-P-C4' energy: -177.253 flat angles P-C4'-P energy: -102.728 tors. eta vs tors. theta energy: -215.112 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -2214.071790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.071790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.466969 (E_RNA) where: Base-Base interactions energy: -1494.652 where: short stacking energy: -635.287 Base-Backbone interact. energy: -0.039 local terms energy: -720.776235 where: bonds (distance) C4'-P energy: -139.833 bonds (distance) P-C4' energy: -146.873 flat angles C4'-P-C4' energy: -146.034 flat angles P-C4'-P energy: -102.582 tors. eta vs tors. theta energy: -185.455 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2083.944882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.944882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.585941 (E_RNA) where: Base-Base interactions energy: -1409.122 where: short stacking energy: -591.539 Base-Backbone interact. energy: 0.484 local terms energy: -678.948237 where: bonds (distance) C4'-P energy: -133.564 bonds (distance) P-C4' energy: -137.940 flat angles C4'-P-C4' energy: -172.032 flat angles P-C4'-P energy: -89.643 tors. eta vs tors. theta energy: -145.768 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -2057.425651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.425651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.714880 (E_RNA) where: Base-Base interactions energy: -1411.956 where: short stacking energy: -606.836 Base-Backbone interact. energy: -4.168 local terms energy: -645.590461 where: bonds (distance) C4'-P energy: -134.230 bonds (distance) P-C4' energy: -124.536 flat angles C4'-P-C4' energy: -153.539 flat angles P-C4'-P energy: -78.019 tors. eta vs tors. theta energy: -155.267 Dist. restrs. and SS energy: 4.289 (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: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1909.185846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.185846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.242922 (E_RNA) where: Base-Base interactions energy: -1302.648 where: short stacking energy: -545.795 Base-Backbone interact. energy: 5.938 local terms energy: -617.532187 where: bonds (distance) C4'-P energy: -111.091 bonds (distance) P-C4' energy: -118.790 flat angles C4'-P-C4' energy: -148.012 flat angles P-C4'-P energy: -94.717 tors. eta vs tors. theta energy: -144.923 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: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1869.589087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.589087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.753046 (E_RNA) where: Base-Base interactions energy: -1302.383 where: short stacking energy: -530.925 Base-Backbone interact. energy: -0.955 local terms energy: -569.415816 where: bonds (distance) C4'-P energy: -110.635 bonds (distance) P-C4' energy: -114.571 flat angles C4'-P-C4' energy: -141.344 flat angles P-C4'-P energy: -66.263 tors. eta vs tors. theta energy: -136.603 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2907.952489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.952489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.675691 (E_RNA) where: Base-Base interactions energy: -2042.861 where: short stacking energy: -862.525 Base-Backbone interact. energy: -5.715 local terms energy: -861.099196 where: bonds (distance) C4'-P energy: -153.645 bonds (distance) P-C4' energy: -163.072 flat angles C4'-P-C4' energy: -172.952 flat angles P-C4'-P energy: -123.316 tors. eta vs tors. theta energy: -248.113 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2794.139715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.139715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.127218 (E_RNA) where: Base-Base interactions energy: -1920.193 where: short stacking energy: -815.951 Base-Backbone interact. energy: -3.143 local terms energy: -872.791117 where: bonds (distance) C4'-P energy: -151.643 bonds (distance) P-C4' energy: -155.003 flat angles C4'-P-C4' energy: -190.633 flat angles P-C4'-P energy: -126.214 tors. eta vs tors. theta energy: -249.298 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: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2713.529195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.529195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.719340 (E_RNA) where: Base-Base interactions energy: -1866.755 where: short stacking energy: -790.838 Base-Backbone interact. energy: -2.317 local terms energy: -845.646591 where: bonds (distance) C4'-P energy: -147.953 bonds (distance) P-C4' energy: -154.216 flat angles C4'-P-C4' energy: -181.298 flat angles P-C4'-P energy: -130.847 tors. eta vs tors. theta energy: -231.333 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2547.769815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.769815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.887614 (E_RNA) where: Base-Base interactions energy: -1761.691 where: short stacking energy: -753.408 Base-Backbone interact. energy: 1.178 local terms energy: -790.374908 where: bonds (distance) C4'-P energy: -142.555 bonds (distance) P-C4' energy: -148.729 flat angles C4'-P-C4' energy: -182.289 flat angles P-C4'-P energy: -110.006 tors. eta vs tors. theta energy: -206.796 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2407.668692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.668692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.805725 (E_RNA) where: Base-Base interactions energy: -1645.168 where: short stacking energy: -714.904 Base-Backbone interact. energy: -1.855 local terms energy: -762.782255 where: bonds (distance) C4'-P energy: -140.317 bonds (distance) P-C4' energy: -147.369 flat angles C4'-P-C4' energy: -170.713 flat angles P-C4'-P energy: -105.259 tors. eta vs tors. theta energy: -199.124 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2219.063875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.063875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.020183 (E_RNA) where: Base-Base interactions energy: -1482.085 where: short stacking energy: -634.625 Base-Backbone interact. energy: -4.015 local terms energy: -733.919983 where: bonds (distance) C4'-P energy: -143.956 bonds (distance) P-C4' energy: -144.205 flat angles C4'-P-C4' energy: -172.908 flat angles P-C4'-P energy: -96.994 tors. eta vs tors. theta energy: -175.857 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -2103.021850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.021850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.022680 (E_RNA) where: Base-Base interactions energy: -1418.062 where: short stacking energy: -623.588 Base-Backbone interact. energy: -2.406 local terms energy: -685.554367 where: bonds (distance) C4'-P energy: -121.552 bonds (distance) P-C4' energy: -143.073 flat angles C4'-P-C4' energy: -159.549 flat angles P-C4'-P energy: -92.411 tors. eta vs tors. theta energy: -168.969 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -2073.030366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.030366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.855049 (E_RNA) where: Base-Base interactions energy: -1396.273 where: short stacking energy: -584.972 Base-Backbone interact. energy: -3.615 local terms energy: -675.966522 where: bonds (distance) C4'-P energy: -128.228 bonds (distance) P-C4' energy: -129.958 flat angles C4'-P-C4' energy: -146.106 flat angles P-C4'-P energy: -106.096 tors. eta vs tors. theta energy: -165.577 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: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1934.260749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.260749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.760986 (E_RNA) where: Base-Base interactions energy: -1345.469 where: short stacking energy: -542.210 Base-Backbone interact. energy: -2.105 local terms energy: -590.187071 where: bonds (distance) C4'-P energy: -115.104 bonds (distance) P-C4' energy: -135.654 flat angles C4'-P-C4' energy: -134.961 flat angles P-C4'-P energy: -89.213 tors. eta vs tors. theta energy: -115.254 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1889.799630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.799630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.100182 (E_RNA) where: Base-Base interactions energy: -1279.026 where: short stacking energy: -518.147 Base-Backbone interact. energy: 0.204 local terms energy: -617.277982 where: bonds (distance) C4'-P energy: -127.657 bonds (distance) P-C4' energy: -115.464 flat angles C4'-P-C4' energy: -159.471 flat angles P-C4'-P energy: -95.758 tors. eta vs tors. theta energy: -118.928 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: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2947.348450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.348450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.327420 (E_RNA) where: Base-Base interactions energy: -2059.764 where: short stacking energy: -852.423 Base-Backbone interact. energy: -2.645 local terms energy: -885.918481 where: bonds (distance) C4'-P energy: -160.783 bonds (distance) P-C4' energy: -162.124 flat angles C4'-P-C4' energy: -193.976 flat angles P-C4'-P energy: -120.349 tors. eta vs tors. theta energy: -248.687 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2799.375722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.375722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.150746 (E_RNA) where: Base-Base interactions energy: -1954.362 where: short stacking energy: -814.687 Base-Backbone interact. energy: -3.069 local terms energy: -843.719665 where: bonds (distance) C4'-P energy: -140.463 bonds (distance) P-C4' energy: -161.340 flat angles C4'-P-C4' energy: -172.800 flat angles P-C4'-P energy: -124.924 tors. eta vs tors. theta energy: -244.192 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2691.243486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.243486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.179638 (E_RNA) where: Base-Base interactions energy: -1853.831 where: short stacking energy: -769.364 Base-Backbone interact. energy: -2.739 local terms energy: -836.608921 where: bonds (distance) C4'-P energy: -162.593 bonds (distance) P-C4' energy: -143.155 flat angles C4'-P-C4' energy: -178.734 flat angles P-C4'-P energy: -126.337 tors. eta vs tors. theta energy: -225.791 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2503.896837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.896837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.864210 (E_RNA) where: Base-Base interactions energy: -1739.354 where: short stacking energy: -710.438 Base-Backbone interact. energy: -1.759 local terms energy: -764.750809 where: bonds (distance) C4'-P energy: -134.061 bonds (distance) P-C4' energy: -137.255 flat angles C4'-P-C4' energy: -179.897 flat angles P-C4'-P energy: -116.279 tors. eta vs tors. theta energy: -197.259 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2382.991979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.991979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.266877 (E_RNA) where: Base-Base interactions energy: -1608.281 where: short stacking energy: -684.488 Base-Backbone interact. energy: 3.474 local terms energy: -780.459283 where: bonds (distance) C4'-P energy: -149.264 bonds (distance) P-C4' energy: -148.220 flat angles C4'-P-C4' energy: -168.299 flat angles P-C4'-P energy: -116.476 tors. eta vs tors. theta energy: -198.200 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -2186.691202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.691202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.388623 (E_RNA) where: Base-Base interactions energy: -1450.891 where: short stacking energy: -635.662 Base-Backbone interact. energy: 2.281 local terms energy: -740.778705 where: bonds (distance) C4'-P energy: -149.965 bonds (distance) P-C4' energy: -155.171 flat angles C4'-P-C4' energy: -157.251 flat angles P-C4'-P energy: -101.973 tors. eta vs tors. theta energy: -176.419 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2101.299120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.299120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.496920 (E_RNA) where: Base-Base interactions energy: -1427.063 where: short stacking energy: -616.726 Base-Backbone interact. energy: -3.655 local terms energy: -672.778671 where: bonds (distance) C4'-P energy: -135.139 bonds (distance) P-C4' energy: -129.381 flat angles C4'-P-C4' energy: -145.076 flat angles P-C4'-P energy: -96.248 tors. eta vs tors. theta energy: -166.935 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -2017.190396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.190396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.244580 (E_RNA) where: Base-Base interactions energy: -1345.501 where: short stacking energy: -577.341 Base-Backbone interact. energy: -4.067 local terms energy: -670.676568 where: bonds (distance) C4'-P energy: -136.642 bonds (distance) P-C4' energy: -136.339 flat angles C4'-P-C4' energy: -155.866 flat angles P-C4'-P energy: -97.743 tors. eta vs tors. theta energy: -144.086 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: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1938.093706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.093706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.965782 (E_RNA) where: Base-Base interactions energy: -1296.857 where: short stacking energy: -538.594 Base-Backbone interact. energy: -1.307 local terms energy: -643.802350 where: bonds (distance) C4'-P energy: -131.180 bonds (distance) P-C4' energy: -132.130 flat angles C4'-P-C4' energy: -136.389 flat angles P-C4'-P energy: -94.540 tors. eta vs tors. theta energy: -149.563 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: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1870.909265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.909265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.198300 (E_RNA) where: Base-Base interactions energy: -1288.575 where: short stacking energy: -547.295 Base-Backbone interact. energy: -0.144 local terms energy: -585.479354 where: bonds (distance) C4'-P energy: -141.663 bonds (distance) P-C4' energy: -133.485 flat angles C4'-P-C4' energy: -109.247 flat angles P-C4'-P energy: -68.521 tors. eta vs tors. theta energy: -132.564 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: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2931.580073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.580073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.492186 (E_RNA) where: Base-Base interactions energy: -2033.098 where: short stacking energy: -843.913 Base-Backbone interact. energy: -2.801 local terms energy: -897.593235 where: bonds (distance) C4'-P energy: -168.929 bonds (distance) P-C4' energy: -164.030 flat angles C4'-P-C4' energy: -189.043 flat angles P-C4'-P energy: -129.161 tors. eta vs tors. theta energy: -246.431 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: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2771.181643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.181643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.811345 (E_RNA) where: Base-Base interactions energy: -1916.504 where: short stacking energy: -815.944 Base-Backbone interact. energy: 0.217 local terms energy: -856.524547 where: bonds (distance) C4'-P energy: -162.574 bonds (distance) P-C4' energy: -158.802 flat angles C4'-P-C4' energy: -186.751 flat angles P-C4'-P energy: -114.397 tors. eta vs tors. theta energy: -234.000 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2677.450588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.450588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.019610 (E_RNA) where: Base-Base interactions energy: -1851.649 where: short stacking energy: -783.400 Base-Backbone interact. energy: -2.489 local terms energy: -824.882371 where: bonds (distance) C4'-P energy: -151.091 bonds (distance) P-C4' energy: -156.628 flat angles C4'-P-C4' energy: -184.968 flat angles P-C4'-P energy: -105.551 tors. eta vs tors. theta energy: -226.644 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2524.107996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.107996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.767101 (E_RNA) where: Base-Base interactions energy: -1721.233 where: short stacking energy: -747.510 Base-Backbone interact. energy: -3.040 local terms energy: -802.494688 where: bonds (distance) C4'-P energy: -163.479 bonds (distance) P-C4' energy: -140.444 flat angles C4'-P-C4' energy: -165.128 flat angles P-C4'-P energy: -113.074 tors. eta vs tors. theta energy: -220.370 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2375.072629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.072629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.584946 (E_RNA) where: Base-Base interactions energy: -1628.193 where: short stacking energy: -707.515 Base-Backbone interact. energy: 3.664 local terms energy: -752.056247 where: bonds (distance) C4'-P energy: -131.583 bonds (distance) P-C4' energy: -153.732 flat angles C4'-P-C4' energy: -169.253 flat angles P-C4'-P energy: -98.678 tors. eta vs tors. theta energy: -198.810 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2185.847585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.847585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.656758 (E_RNA) where: Base-Base interactions energy: -1484.053 where: short stacking energy: -642.259 Base-Backbone interact. energy: -0.233 local terms energy: -705.370066 where: bonds (distance) C4'-P energy: -151.696 bonds (distance) P-C4' energy: -136.424 flat angles C4'-P-C4' energy: -146.617 flat angles P-C4'-P energy: -89.757 tors. eta vs tors. theta energy: -180.875 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2080.064167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.064167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.785299 (E_RNA) where: Base-Base interactions energy: -1415.224 where: short stacking energy: -583.718 Base-Backbone interact. energy: -4.144 local terms energy: -661.417368 where: bonds (distance) C4'-P energy: -126.644 bonds (distance) P-C4' energy: -132.702 flat angles C4'-P-C4' energy: -131.029 flat angles P-C4'-P energy: -110.182 tors. eta vs tors. theta energy: -160.859 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -2023.881278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.881278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.460637 (E_RNA) where: Base-Base interactions energy: -1389.117 where: short stacking energy: -579.621 Base-Backbone interact. energy: -1.926 local terms energy: -635.417249 where: bonds (distance) C4'-P energy: -134.822 bonds (distance) P-C4' energy: -112.000 flat angles C4'-P-C4' energy: -138.373 flat angles P-C4'-P energy: -81.758 tors. eta vs tors. theta energy: -168.465 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1988.493657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.493657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.600573 (E_RNA) where: Base-Base interactions energy: -1338.951 where: short stacking energy: -546.011 Base-Backbone interact. energy: 0.204 local terms energy: -652.853252 where: bonds (distance) C4'-P energy: -134.998 bonds (distance) P-C4' energy: -123.146 flat angles C4'-P-C4' energy: -146.606 flat angles P-C4'-P energy: -98.702 tors. eta vs tors. theta energy: -149.402 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1849.357541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.357541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.512221 (E_RNA) where: Base-Base interactions energy: -1269.807 where: short stacking energy: -529.432 Base-Backbone interact. energy: -2.768 local terms energy: -579.937147 where: bonds (distance) C4'-P energy: -129.556 bonds (distance) P-C4' energy: -136.517 flat angles C4'-P-C4' energy: -106.903 flat angles P-C4'-P energy: -85.963 tors. eta vs tors. theta energy: -120.998 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2933.883645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.883645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.305661 (E_RNA) where: Base-Base interactions energy: -2051.437 where: short stacking energy: -860.545 Base-Backbone interact. energy: -4.423 local terms energy: -879.445553 where: bonds (distance) C4'-P energy: -140.789 bonds (distance) P-C4' energy: -173.020 flat angles C4'-P-C4' energy: -186.295 flat angles P-C4'-P energy: -129.303 tors. eta vs tors. theta energy: -250.039 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2737.845923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.845923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.719549 (E_RNA) where: Base-Base interactions energy: -1894.900 where: short stacking energy: -789.807 Base-Backbone interact. energy: 2.799 local terms energy: -847.618163 where: bonds (distance) C4'-P energy: -155.761 bonds (distance) P-C4' energy: -158.099 flat angles C4'-P-C4' energy: -185.526 flat angles P-C4'-P energy: -122.724 tors. eta vs tors. theta energy: -225.508 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2690.575472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.575472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.893806 (E_RNA) where: Base-Base interactions energy: -1880.360 where: short stacking energy: -778.648 Base-Backbone interact. energy: 0.346 local terms energy: -811.879820 where: bonds (distance) C4'-P energy: -138.548 bonds (distance) P-C4' energy: -149.580 flat angles C4'-P-C4' energy: -181.327 flat angles P-C4'-P energy: -115.398 tors. eta vs tors. theta energy: -227.027 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2539.552373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.552373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.515595 (E_RNA) where: Base-Base interactions energy: -1748.194 where: short stacking energy: -751.324 Base-Backbone interact. energy: 2.005 local terms energy: -796.326945 where: bonds (distance) C4'-P energy: -150.908 bonds (distance) P-C4' energy: -131.337 flat angles C4'-P-C4' energy: -177.267 flat angles P-C4'-P energy: -113.285 tors. eta vs tors. theta energy: -223.530 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: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2409.782583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.782583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.743528 (E_RNA) where: Base-Base interactions energy: -1666.456 where: short stacking energy: -729.072 Base-Backbone interact. energy: -3.402 local terms energy: -741.885710 where: bonds (distance) C4'-P energy: -132.135 bonds (distance) P-C4' energy: -145.818 flat angles C4'-P-C4' energy: -162.267 flat angles P-C4'-P energy: -94.100 tors. eta vs tors. theta energy: -207.567 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2201.458475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.458475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.639599 (E_RNA) where: Base-Base interactions energy: -1488.766 where: short stacking energy: -665.820 Base-Backbone interact. energy: -3.540 local terms energy: -712.333189 where: bonds (distance) C4'-P energy: -127.856 bonds (distance) P-C4' energy: -144.119 flat angles C4'-P-C4' energy: -163.025 flat angles P-C4'-P energy: -97.346 tors. eta vs tors. theta energy: -179.986 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: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2144.142720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.142720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.981091 (E_RNA) where: Base-Base interactions energy: -1491.425 where: short stacking energy: -634.547 Base-Backbone interact. energy: 7.250 local terms energy: -661.806348 where: bonds (distance) C4'-P energy: -121.564 bonds (distance) P-C4' energy: -118.907 flat angles C4'-P-C4' energy: -166.846 flat angles P-C4'-P energy: -83.147 tors. eta vs tors. theta energy: -171.342 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -2017.499226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.499226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.330505 (E_RNA) where: Base-Base interactions energy: -1395.165 where: short stacking energy: -560.574 Base-Backbone interact. energy: -2.357 local terms energy: -621.808737 where: bonds (distance) C4'-P energy: -122.917 bonds (distance) P-C4' energy: -139.395 flat angles C4'-P-C4' energy: -123.312 flat angles P-C4'-P energy: -94.838 tors. eta vs tors. theta energy: -141.346 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1982.626556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.626556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.517007 (E_RNA) where: Base-Base interactions energy: -1355.118 where: short stacking energy: -571.125 Base-Backbone interact. energy: 2.173 local terms energy: -632.572102 where: bonds (distance) C4'-P energy: -112.623 bonds (distance) P-C4' energy: -140.278 flat angles C4'-P-C4' energy: -139.222 flat angles P-C4'-P energy: -90.997 tors. eta vs tors. theta energy: -149.453 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: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1849.154057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.154057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.102807 (E_RNA) where: Base-Base interactions energy: -1257.811 where: short stacking energy: -542.904 Base-Backbone interact. energy: -3.562 local terms energy: -595.730034 where: bonds (distance) C4'-P energy: -120.160 bonds (distance) P-C4' energy: -113.769 flat angles C4'-P-C4' energy: -140.682 flat angles P-C4'-P energy: -83.154 tors. eta vs tors. theta energy: -137.965 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: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2920.978834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.978834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.907058 (E_RNA) where: Base-Base interactions energy: -2004.533 where: short stacking energy: -843.088 Base-Backbone interact. energy: 3.293 local terms energy: -920.667282 where: bonds (distance) C4'-P energy: -178.608 bonds (distance) P-C4' energy: -171.134 flat angles C4'-P-C4' energy: -192.029 flat angles P-C4'-P energy: -131.484 tors. eta vs tors. theta energy: -247.412 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2769.616090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.616090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.066608 (E_RNA) where: Base-Base interactions energy: -1935.009 where: short stacking energy: -827.957 Base-Backbone interact. energy: -2.860 local terms energy: -833.197809 where: bonds (distance) C4'-P energy: -144.869 bonds (distance) P-C4' energy: -145.865 flat angles C4'-P-C4' energy: -176.991 flat angles P-C4'-P energy: -125.666 tors. eta vs tors. theta energy: -239.806 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2712.015967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.015967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.499016 (E_RNA) where: Base-Base interactions energy: -1878.473 where: short stacking energy: -788.910 Base-Backbone interact. energy: 2.000 local terms energy: -837.026793 where: bonds (distance) C4'-P energy: -145.294 bonds (distance) P-C4' energy: -147.320 flat angles C4'-P-C4' energy: -189.547 flat angles P-C4'-P energy: -121.379 tors. eta vs tors. theta energy: -233.487 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: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2548.946272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.946272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.875761 (E_RNA) where: Base-Base interactions energy: -1777.986 where: short stacking energy: -730.515 Base-Backbone interact. energy: -5.183 local terms energy: -767.706980 where: bonds (distance) C4'-P energy: -133.305 bonds (distance) P-C4' energy: -137.325 flat angles C4'-P-C4' energy: -176.585 flat angles P-C4'-P energy: -110.388 tors. eta vs tors. theta energy: -210.105 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2391.296655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.296655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.705154 (E_RNA) where: Base-Base interactions energy: -1658.548 where: short stacking energy: -682.462 Base-Backbone interact. energy: -1.299 local terms energy: -733.858188 where: bonds (distance) C4'-P energy: -127.166 bonds (distance) P-C4' energy: -152.461 flat angles C4'-P-C4' energy: -160.218 flat angles P-C4'-P energy: -107.654 tors. eta vs tors. theta energy: -186.359 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -2240.974927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.974927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.610816 (E_RNA) where: Base-Base interactions energy: -1527.981 where: short stacking energy: -671.194 Base-Backbone interact. energy: 8.951 local terms energy: -724.581727 where: bonds (distance) C4'-P energy: -144.881 bonds (distance) P-C4' energy: -140.476 flat angles C4'-P-C4' energy: -165.789 flat angles P-C4'-P energy: -96.223 tors. eta vs tors. theta energy: -177.212 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2115.897721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.897721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.045632 (E_RNA) where: Base-Base interactions energy: -1417.465 where: short stacking energy: -605.475 Base-Backbone interact. energy: -0.418 local terms energy: -700.161919 where: bonds (distance) C4'-P energy: -126.459 bonds (distance) P-C4' energy: -144.124 flat angles C4'-P-C4' energy: -150.252 flat angles P-C4'-P energy: -114.160 tors. eta vs tors. theta energy: -165.166 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -2014.425942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.425942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.785080 (E_RNA) where: Base-Base interactions energy: -1344.772 where: short stacking energy: -578.898 Base-Backbone interact. energy: 3.900 local terms energy: -675.912940 where: bonds (distance) C4'-P energy: -111.060 bonds (distance) P-C4' energy: -146.031 flat angles C4'-P-C4' energy: -150.649 flat angles P-C4'-P energy: -113.013 tors. eta vs tors. theta energy: -155.160 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1925.059646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.059646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.664142 (E_RNA) where: Base-Base interactions energy: -1323.868 where: short stacking energy: -573.610 Base-Backbone interact. energy: -1.227 local terms energy: -602.569133 where: bonds (distance) C4'-P energy: -107.809 bonds (distance) P-C4' energy: -132.034 flat angles C4'-P-C4' energy: -141.101 flat angles P-C4'-P energy: -79.669 tors. eta vs tors. theta energy: -141.956 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1885.046565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.046565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.076615 (E_RNA) where: Base-Base interactions energy: -1297.888 where: short stacking energy: -552.274 Base-Backbone interact. energy: 0.512 local terms energy: -594.699980 where: bonds (distance) C4'-P energy: -123.782 bonds (distance) P-C4' energy: -121.885 flat angles C4'-P-C4' energy: -135.853 flat angles P-C4'-P energy: -78.362 tors. eta vs tors. theta energy: -134.818 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2927.592564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.592564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.201774 (E_RNA) where: Base-Base interactions energy: -2051.098 where: short stacking energy: -850.526 Base-Backbone interact. energy: -6.828 local terms energy: -871.275188 where: bonds (distance) C4'-P energy: -127.704 bonds (distance) P-C4' energy: -170.517 flat angles C4'-P-C4' energy: -190.372 flat angles P-C4'-P energy: -132.477 tors. eta vs tors. theta energy: -250.206 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2760.685844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.685844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.525326 (E_RNA) where: Base-Base interactions energy: -1891.254 where: short stacking energy: -789.053 Base-Backbone interact. energy: 0.593 local terms energy: -870.864529 where: bonds (distance) C4'-P energy: -154.510 bonds (distance) P-C4' energy: -168.503 flat angles C4'-P-C4' energy: -183.553 flat angles P-C4'-P energy: -122.982 tors. eta vs tors. theta energy: -241.317 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2683.458522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.458522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.697856 (E_RNA) where: Base-Base interactions energy: -1871.850 where: short stacking energy: -791.583 Base-Backbone interact. energy: -2.627 local terms energy: -810.221383 where: bonds (distance) C4'-P energy: -155.101 bonds (distance) P-C4' energy: -148.645 flat angles C4'-P-C4' energy: -168.988 flat angles P-C4'-P energy: -111.500 tors. eta vs tors. theta energy: -225.988 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2522.609601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.609601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.871633 (E_RNA) where: Base-Base interactions energy: -1722.974 where: short stacking energy: -708.904 Base-Backbone interact. energy: -0.889 local terms energy: -801.009205 where: bonds (distance) C4'-P energy: -149.226 bonds (distance) P-C4' energy: -141.353 flat angles C4'-P-C4' energy: -181.916 flat angles P-C4'-P energy: -116.668 tors. eta vs tors. theta energy: -211.845 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: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2396.489196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.489196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.430275 (E_RNA) where: Base-Base interactions energy: -1641.308 where: short stacking energy: -721.081 Base-Backbone interact. energy: -4.251 local terms energy: -751.871969 where: bonds (distance) C4'-P energy: -147.560 bonds (distance) P-C4' energy: -125.696 flat angles C4'-P-C4' energy: -164.850 flat angles P-C4'-P energy: -113.344 tors. eta vs tors. theta energy: -200.422 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -2200.255137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.255137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.071311 (E_RNA) where: Base-Base interactions energy: -1489.427 where: short stacking energy: -626.725 Base-Backbone interact. energy: -3.018 local terms energy: -709.626885 where: bonds (distance) C4'-P energy: -134.276 bonds (distance) P-C4' energy: -152.149 flat angles C4'-P-C4' energy: -164.425 flat angles P-C4'-P energy: -93.350 tors. eta vs tors. theta energy: -165.427 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2158.466469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.466469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.709756 (E_RNA) where: Base-Base interactions energy: -1471.516 where: short stacking energy: -600.080 Base-Backbone interact. energy: -1.379 local terms energy: -687.814787 where: bonds (distance) C4'-P energy: -133.864 bonds (distance) P-C4' energy: -141.394 flat angles C4'-P-C4' energy: -156.139 flat angles P-C4'-P energy: -97.675 tors. eta vs tors. theta energy: -158.744 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: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -2083.517269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.517269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.671588 (E_RNA) where: Base-Base interactions energy: -1397.647 where: short stacking energy: -593.834 Base-Backbone interact. energy: -1.970 local terms energy: -686.054564 where: bonds (distance) C4'-P energy: -137.167 bonds (distance) P-C4' energy: -118.005 flat angles C4'-P-C4' energy: -175.973 flat angles P-C4'-P energy: -97.753 tors. eta vs tors. theta energy: -157.157 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1979.235085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.235085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.987121 (E_RNA) where: Base-Base interactions energy: -1338.339 where: short stacking energy: -553.015 Base-Backbone interact. energy: 11.443 local terms energy: -656.090492 where: bonds (distance) C4'-P energy: -131.660 bonds (distance) P-C4' energy: -132.371 flat angles C4'-P-C4' energy: -156.638 flat angles P-C4'-P energy: -89.373 tors. eta vs tors. theta energy: -146.049 Dist. restrs. and SS energy: 3.752 (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: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1871.580377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.580377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.174807 (E_RNA) where: Base-Base interactions energy: -1284.548 where: short stacking energy: -535.766 Base-Backbone interact. energy: 3.071 local terms energy: -593.697935 where: bonds (distance) C4'-P energy: -133.313 bonds (distance) P-C4' energy: -135.014 flat angles C4'-P-C4' energy: -128.788 flat angles P-C4'-P energy: -80.103 tors. eta vs tors. theta energy: -116.479 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2946.606747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.606747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.314390 (E_RNA) where: Base-Base interactions energy: -2082.247 where: short stacking energy: -857.623 Base-Backbone interact. energy: -7.741 local terms energy: -857.326470 where: bonds (distance) C4'-P energy: -147.385 bonds (distance) P-C4' energy: -158.453 flat angles C4'-P-C4' energy: -185.549 flat angles P-C4'-P energy: -113.899 tors. eta vs tors. theta energy: -252.041 Dist. restrs. and SS energy: 0.708 (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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2777.147062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.147062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.799050 (E_RNA) where: Base-Base interactions energy: -1909.212 where: short stacking energy: -806.778 Base-Backbone interact. energy: -1.015 local terms energy: -870.571206 where: bonds (distance) C4'-P energy: -156.742 bonds (distance) P-C4' energy: -166.468 flat angles C4'-P-C4' energy: -176.995 flat angles P-C4'-P energy: -124.989 tors. eta vs tors. theta energy: -245.377 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2651.668111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.668111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.035088 (E_RNA) where: Base-Base interactions energy: -1847.132 where: short stacking energy: -772.705 Base-Backbone interact. energy: -3.923 local terms energy: -801.980117 where: bonds (distance) C4'-P energy: -145.210 bonds (distance) P-C4' energy: -151.418 flat angles C4'-P-C4' energy: -161.555 flat angles P-C4'-P energy: -110.750 tors. eta vs tors. theta energy: -233.047 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2566.226926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.226926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.161707 (E_RNA) where: Base-Base interactions energy: -1759.947 where: short stacking energy: -746.497 Base-Backbone interact. energy: -0.442 local terms energy: -808.772664 where: bonds (distance) C4'-P energy: -136.936 bonds (distance) P-C4' energy: -154.743 flat angles C4'-P-C4' energy: -187.847 flat angles P-C4'-P energy: -106.998 tors. eta vs tors. theta energy: -222.249 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2372.289670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.289670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.863606 (E_RNA) where: Base-Base interactions energy: -1640.047 where: short stacking energy: -718.098 Base-Backbone interact. energy: -1.102 local terms energy: -733.714396 where: bonds (distance) C4'-P energy: -132.388 bonds (distance) P-C4' energy: -154.748 flat angles C4'-P-C4' energy: -159.771 flat angles P-C4'-P energy: -83.498 tors. eta vs tors. theta energy: -203.310 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2203.858344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.858344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.922108 (E_RNA) where: Base-Base interactions energy: -1495.617 where: short stacking energy: -638.507 Base-Backbone interact. energy: 2.476 local terms energy: -711.781388 where: bonds (distance) C4'-P energy: -128.777 bonds (distance) P-C4' energy: -148.458 flat angles C4'-P-C4' energy: -158.491 flat angles P-C4'-P energy: -98.340 tors. eta vs tors. theta energy: -177.717 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2088.456175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.456175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.323018 (E_RNA) where: Base-Base interactions energy: -1401.290 where: short stacking energy: -592.851 Base-Backbone interact. energy: -3.248 local terms energy: -684.785188 where: bonds (distance) C4'-P energy: -151.272 bonds (distance) P-C4' energy: -150.936 flat angles C4'-P-C4' energy: -155.846 flat angles P-C4'-P energy: -82.354 tors. eta vs tors. theta energy: -144.377 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -2080.941688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.941688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.612865 (E_RNA) where: Base-Base interactions energy: -1424.514 where: short stacking energy: -617.292 Base-Backbone interact. energy: 4.267 local terms energy: -663.365977 where: bonds (distance) C4'-P energy: -106.843 bonds (distance) P-C4' energy: -129.895 flat angles C4'-P-C4' energy: -145.536 flat angles P-C4'-P energy: -111.040 tors. eta vs tors. theta energy: -170.052 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1969.244638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.244638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.688731 (E_RNA) where: Base-Base interactions energy: -1343.559 where: short stacking energy: -571.525 Base-Backbone interact. energy: 6.865 local terms energy: -634.995129 where: bonds (distance) C4'-P energy: -128.167 bonds (distance) P-C4' energy: -127.294 flat angles C4'-P-C4' energy: -148.820 flat angles P-C4'-P energy: -82.667 tors. eta vs tors. theta energy: -148.046 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1895.279590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.279590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.412563 (E_RNA) where: Base-Base interactions energy: -1279.563 where: short stacking energy: -510.169 Base-Backbone interact. energy: -1.113 local terms energy: -616.737303 where: bonds (distance) C4'-P energy: -140.176 bonds (distance) P-C4' energy: -133.764 flat angles C4'-P-C4' energy: -133.494 flat angles P-C4'-P energy: -79.142 tors. eta vs tors. theta energy: -130.162 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: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2961.417638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.417638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.373734 (E_RNA) where: Base-Base interactions energy: -2085.623 where: short stacking energy: -846.873 Base-Backbone interact. energy: 1.964 local terms energy: -879.714921 where: bonds (distance) C4'-P energy: -140.950 bonds (distance) P-C4' energy: -163.933 flat angles C4'-P-C4' energy: -195.751 flat angles P-C4'-P energy: -125.119 tors. eta vs tors. theta energy: -253.961 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: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2787.434640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.434640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.458457 (E_RNA) where: Base-Base interactions energy: -1919.106 where: short stacking energy: -798.869 Base-Backbone interact. energy: -2.439 local terms energy: -867.913416 where: bonds (distance) C4'-P energy: -145.380 bonds (distance) P-C4' energy: -177.597 flat angles C4'-P-C4' energy: -186.066 flat angles P-C4'-P energy: -126.623 tors. eta vs tors. theta energy: -232.247 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2685.606168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.606168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.876104 (E_RNA) where: Base-Base interactions energy: -1864.768 where: short stacking energy: -799.060 Base-Backbone interact. energy: -0.277 local terms energy: -821.831694 where: bonds (distance) C4'-P energy: -138.626 bonds (distance) P-C4' energy: -157.183 flat angles C4'-P-C4' energy: -182.993 flat angles P-C4'-P energy: -109.547 tors. eta vs tors. theta energy: -233.482 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2571.912988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.912988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.154758 (E_RNA) where: Base-Base interactions energy: -1766.585 where: short stacking energy: -726.511 Base-Backbone interact. energy: -4.994 local terms energy: -802.575388 where: bonds (distance) C4'-P energy: -148.938 bonds (distance) P-C4' energy: -134.787 flat angles C4'-P-C4' energy: -174.969 flat angles P-C4'-P energy: -122.504 tors. eta vs tors. theta energy: -221.378 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2372.793160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.793160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.149684 (E_RNA) where: Base-Base interactions energy: -1615.977 where: short stacking energy: -692.832 Base-Backbone interact. energy: -2.474 local terms energy: -756.698722 where: bonds (distance) C4'-P energy: -128.790 bonds (distance) P-C4' energy: -143.233 flat angles C4'-P-C4' energy: -174.459 flat angles P-C4'-P energy: -103.109 tors. eta vs tors. theta energy: -207.109 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: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2188.862088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.862088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.594404 (E_RNA) where: Base-Base interactions energy: -1472.361 where: short stacking energy: -640.868 Base-Backbone interact. energy: 10.522 local terms energy: -729.755322 where: bonds (distance) C4'-P energy: -138.290 bonds (distance) P-C4' energy: -150.061 flat angles C4'-P-C4' energy: -162.473 flat angles P-C4'-P energy: -95.707 tors. eta vs tors. theta energy: -183.224 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2097.870335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.870335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.709845 (E_RNA) where: Base-Base interactions energy: -1431.338 where: short stacking energy: -602.760 Base-Backbone interact. energy: -0.212 local terms energy: -668.159179 where: bonds (distance) C4'-P energy: -122.292 bonds (distance) P-C4' energy: -132.164 flat angles C4'-P-C4' energy: -152.447 flat angles P-C4'-P energy: -103.957 tors. eta vs tors. theta energy: -157.299 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -2116.719279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.719279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.292412 (E_RNA) where: Base-Base interactions energy: -1425.936 where: short stacking energy: -607.344 Base-Backbone interact. energy: 4.990 local terms energy: -697.346396 where: bonds (distance) C4'-P energy: -129.383 bonds (distance) P-C4' energy: -150.763 flat angles C4'-P-C4' energy: -153.018 flat angles P-C4'-P energy: -100.356 tors. eta vs tors. theta energy: -163.827 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1920.681223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.681223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.170534 (E_RNA) where: Base-Base interactions energy: -1326.284 where: short stacking energy: -562.414 Base-Backbone interact. energy: -1.017 local terms energy: -595.870136 where: bonds (distance) C4'-P energy: -121.794 bonds (distance) P-C4' energy: -126.033 flat angles C4'-P-C4' energy: -136.197 flat angles P-C4'-P energy: -83.539 tors. eta vs tors. theta energy: -128.306 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1865.996432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.996432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.593654 (E_RNA) where: Base-Base interactions energy: -1283.227 where: short stacking energy: -536.971 Base-Backbone interact. energy: -1.936 local terms energy: -583.430836 where: bonds (distance) C4'-P energy: -125.631 bonds (distance) P-C4' energy: -126.955 flat angles C4'-P-C4' energy: -129.439 flat angles P-C4'-P energy: -84.919 tors. eta vs tors. theta energy: -116.487 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2938.614919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.614919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.692372 (E_RNA) where: Base-Base interactions energy: -2075.053 where: short stacking energy: -846.486 Base-Backbone interact. energy: -2.252 local terms energy: -863.386805 where: bonds (distance) C4'-P energy: -162.333 bonds (distance) P-C4' energy: -158.335 flat angles C4'-P-C4' energy: -190.598 flat angles P-C4'-P energy: -113.155 tors. eta vs tors. theta energy: -238.966 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: 234 Temperature: 0.950000 Total energy: -2748.919060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.919060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.095642 (E_RNA) where: Base-Base interactions energy: -1932.869 where: short stacking energy: -790.099 Base-Backbone interact. energy: 1.880 local terms energy: -820.106839 where: bonds (distance) C4'-P energy: -148.675 bonds (distance) P-C4' energy: -150.069 flat angles C4'-P-C4' energy: -183.544 flat angles P-C4'-P energy: -120.761 tors. eta vs tors. theta energy: -217.058 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2699.237433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.237433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.722483 (E_RNA) where: Base-Base interactions energy: -1862.713 where: short stacking energy: -802.883 Base-Backbone interact. energy: -0.366 local terms energy: -838.643741 where: bonds (distance) C4'-P energy: -136.628 bonds (distance) P-C4' energy: -148.842 flat angles C4'-P-C4' energy: -191.290 flat angles P-C4'-P energy: -133.947 tors. eta vs tors. theta energy: -227.938 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2613.420816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.420816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.237802 (E_RNA) where: Base-Base interactions energy: -1802.429 where: short stacking energy: -756.787 Base-Backbone interact. energy: -1.023 local terms energy: -811.785185 where: bonds (distance) C4'-P energy: -153.575 bonds (distance) P-C4' energy: -145.807 flat angles C4'-P-C4' energy: -185.795 flat angles P-C4'-P energy: -109.369 tors. eta vs tors. theta energy: -217.239 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2394.127368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.127368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.773375 (E_RNA) where: Base-Base interactions energy: -1622.859 where: short stacking energy: -703.039 Base-Backbone interact. energy: -1.944 local terms energy: -770.970503 where: bonds (distance) C4'-P energy: -151.799 bonds (distance) P-C4' energy: -144.841 flat angles C4'-P-C4' energy: -162.284 flat angles P-C4'-P energy: -102.962 tors. eta vs tors. theta energy: -209.085 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2162.502104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.502104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.827540 (E_RNA) where: Base-Base interactions energy: -1459.328 where: short stacking energy: -618.226 Base-Backbone interact. energy: 6.979 local terms energy: -712.478224 where: bonds (distance) C4'-P energy: -156.553 bonds (distance) P-C4' energy: -153.847 flat angles C4'-P-C4' energy: -149.674 flat angles P-C4'-P energy: -83.982 tors. eta vs tors. theta energy: -168.423 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2129.130485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.130485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.293735 (E_RNA) where: Base-Base interactions energy: -1468.729 where: short stacking energy: -629.687 Base-Backbone interact. energy: -1.068 local terms energy: -660.496570 where: bonds (distance) C4'-P energy: -114.103 bonds (distance) P-C4' energy: -119.670 flat angles C4'-P-C4' energy: -153.695 flat angles P-C4'-P energy: -102.462 tors. eta vs tors. theta energy: -170.567 Dist. restrs. and SS energy: 1.163 (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: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -2002.258530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.258530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.944610 (E_RNA) where: Base-Base interactions energy: -1338.573 where: short stacking energy: -561.764 Base-Backbone interact. energy: -0.207 local terms energy: -667.164351 where: bonds (distance) C4'-P energy: -139.500 bonds (distance) P-C4' energy: -145.085 flat angles C4'-P-C4' energy: -146.843 flat angles P-C4'-P energy: -85.657 tors. eta vs tors. theta energy: -150.080 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1939.707071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.707071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.972598 (E_RNA) where: Base-Base interactions energy: -1332.365 where: short stacking energy: -544.878 Base-Backbone interact. energy: -4.554 local terms energy: -608.053665 where: bonds (distance) C4'-P energy: -129.810 bonds (distance) P-C4' energy: -119.214 flat angles C4'-P-C4' energy: -138.747 flat angles P-C4'-P energy: -99.405 tors. eta vs tors. theta energy: -120.877 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: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1888.974473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.974473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.768082 (E_RNA) where: Base-Base interactions energy: -1254.559 where: short stacking energy: -506.213 Base-Backbone interact. energy: -0.952 local terms energy: -635.257472 where: bonds (distance) C4'-P energy: -118.753 bonds (distance) P-C4' energy: -134.875 flat angles C4'-P-C4' energy: -148.599 flat angles P-C4'-P energy: -101.228 tors. eta vs tors. theta energy: -131.802 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2954.853160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.853160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.550400 (E_RNA) where: Base-Base interactions energy: -2052.085 where: short stacking energy: -862.522 Base-Backbone interact. energy: -3.018 local terms energy: -903.446920 where: bonds (distance) C4'-P energy: -155.589 bonds (distance) P-C4' energy: -174.334 flat angles C4'-P-C4' energy: -198.336 flat angles P-C4'-P energy: -127.593 tors. eta vs tors. theta energy: -247.595 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: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2735.859924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.859924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.242983 (E_RNA) where: Base-Base interactions energy: -1889.625 where: short stacking energy: -795.214 Base-Backbone interact. energy: 3.804 local terms energy: -851.422203 where: bonds (distance) C4'-P energy: -166.453 bonds (distance) P-C4' energy: -150.764 flat angles C4'-P-C4' energy: -183.802 flat angles P-C4'-P energy: -125.755 tors. eta vs tors. theta energy: -224.648 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2689.040969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.040969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.170137 (E_RNA) where: Base-Base interactions energy: -1868.759 where: short stacking energy: -791.817 Base-Backbone interact. energy: 6.689 local terms energy: -828.100931 where: bonds (distance) C4'-P energy: -159.134 bonds (distance) P-C4' energy: -141.043 flat angles C4'-P-C4' energy: -178.690 flat angles P-C4'-P energy: -120.335 tors. eta vs tors. theta energy: -228.900 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2625.879779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.879779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.903355 (E_RNA) where: Base-Base interactions energy: -1851.112 where: short stacking energy: -765.897 Base-Backbone interact. energy: -1.876 local terms energy: -775.915178 where: bonds (distance) C4'-P energy: -125.697 bonds (distance) P-C4' energy: -148.580 flat angles C4'-P-C4' energy: -151.909 flat angles P-C4'-P energy: -126.063 tors. eta vs tors. theta energy: -223.665 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2391.998053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.998053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.503500 (E_RNA) where: Base-Base interactions energy: -1651.199 where: short stacking energy: -718.985 Base-Backbone interact. energy: -3.139 local terms energy: -740.165294 where: bonds (distance) C4'-P energy: -137.123 bonds (distance) P-C4' energy: -130.158 flat angles C4'-P-C4' energy: -156.761 flat angles P-C4'-P energy: -115.680 tors. eta vs tors. theta energy: -200.443 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: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2184.707870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.707870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.929345 (E_RNA) where: Base-Base interactions energy: -1495.659 where: short stacking energy: -657.453 Base-Backbone interact. energy: -0.817 local terms energy: -690.453328 where: bonds (distance) C4'-P energy: -124.670 bonds (distance) P-C4' energy: -114.516 flat angles C4'-P-C4' energy: -161.306 flat angles P-C4'-P energy: -112.192 tors. eta vs tors. theta energy: -177.770 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: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2109.068052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.068052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.315602 (E_RNA) where: Base-Base interactions energy: -1451.372 where: short stacking energy: -588.105 Base-Backbone interact. energy: -1.453 local terms energy: -658.490096 where: bonds (distance) C4'-P energy: -110.923 bonds (distance) P-C4' energy: -150.006 flat angles C4'-P-C4' energy: -159.415 flat angles P-C4'-P energy: -72.964 tors. eta vs tors. theta energy: -165.182 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -2066.778210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.778210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.412088 (E_RNA) where: Base-Base interactions energy: -1391.047 where: short stacking energy: -594.846 Base-Backbone interact. energy: -3.752 local terms energy: -674.613851 where: bonds (distance) C4'-P energy: -128.384 bonds (distance) P-C4' energy: -137.662 flat angles C4'-P-C4' energy: -144.319 flat angles P-C4'-P energy: -94.154 tors. eta vs tors. theta energy: -170.094 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1957.282276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.282276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.055386 (E_RNA) where: Base-Base interactions energy: -1336.855 where: short stacking energy: -559.952 Base-Backbone interact. energy: 2.898 local terms energy: -628.098590 where: bonds (distance) C4'-P energy: -121.955 bonds (distance) P-C4' energy: -128.328 flat angles C4'-P-C4' energy: -139.150 flat angles P-C4'-P energy: -85.645 tors. eta vs tors. theta energy: -153.021 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1912.501260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.501260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.050079 (E_RNA) where: Base-Base interactions energy: -1348.704 where: short stacking energy: -580.701 Base-Backbone interact. energy: 4.346 local terms energy: -571.692183 where: bonds (distance) C4'-P energy: -114.074 bonds (distance) P-C4' energy: -111.798 flat angles C4'-P-C4' energy: -134.531 flat angles P-C4'-P energy: -53.730 tors. eta vs tors. theta energy: -157.559 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2957.864436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.864436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.663226 (E_RNA) where: Base-Base interactions energy: -2055.341 where: short stacking energy: -868.314 Base-Backbone interact. energy: -0.863 local terms energy: -905.459329 where: bonds (distance) C4'-P energy: -176.739 bonds (distance) P-C4' energy: -161.273 flat angles C4'-P-C4' energy: -192.605 flat angles P-C4'-P energy: -122.730 tors. eta vs tors. theta energy: -252.112 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: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2753.900340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.900340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.266258 (E_RNA) where: Base-Base interactions energy: -1924.408 where: short stacking energy: -813.449 Base-Backbone interact. energy: 0.887 local terms energy: -834.744729 where: bonds (distance) C4'-P energy: -140.442 bonds (distance) P-C4' energy: -154.187 flat angles C4'-P-C4' energy: -177.432 flat angles P-C4'-P energy: -130.755 tors. eta vs tors. theta energy: -231.928 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2708.075877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.075877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.135540 (E_RNA) where: Base-Base interactions energy: -1872.216 where: short stacking energy: -789.964 Base-Backbone interact. energy: -2.858 local terms energy: -835.061054 where: bonds (distance) C4'-P energy: -157.462 bonds (distance) P-C4' energy: -162.730 flat angles C4'-P-C4' energy: -180.975 flat angles P-C4'-P energy: -112.771 tors. eta vs tors. theta energy: -221.123 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2656.791062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.791062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.601538 (E_RNA) where: Base-Base interactions energy: -1840.244 where: short stacking energy: -792.053 Base-Backbone interact. energy: -2.545 local terms energy: -815.812302 where: bonds (distance) C4'-P energy: -164.585 bonds (distance) P-C4' energy: -136.272 flat angles C4'-P-C4' energy: -171.884 flat angles P-C4'-P energy: -116.831 tors. eta vs tors. theta energy: -226.240 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2319.366924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.366924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.575855 (E_RNA) where: Base-Base interactions energy: -1566.758 where: short stacking energy: -681.483 Base-Backbone interact. energy: -1.026 local terms energy: -753.791915 where: bonds (distance) C4'-P energy: -149.966 bonds (distance) P-C4' energy: -135.629 flat angles C4'-P-C4' energy: -172.243 flat angles P-C4'-P energy: -99.824 tors. eta vs tors. theta energy: -196.130 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: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2186.991028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.991028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.458422 (E_RNA) where: Base-Base interactions energy: -1495.462 where: short stacking energy: -667.108 Base-Backbone interact. energy: -0.242 local terms energy: -693.753782 where: bonds (distance) C4'-P energy: -141.300 bonds (distance) P-C4' energy: -133.453 flat angles C4'-P-C4' energy: -150.352 flat angles P-C4'-P energy: -88.747 tors. eta vs tors. theta energy: -179.902 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: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -2119.247947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.247947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.977299 (E_RNA) where: Base-Base interactions energy: -1427.955 where: short stacking energy: -591.059 Base-Backbone interact. energy: 1.981 local terms energy: -695.003303 where: bonds (distance) C4'-P energy: -143.145 bonds (distance) P-C4' energy: -164.658 flat angles C4'-P-C4' energy: -143.631 flat angles P-C4'-P energy: -91.323 tors. eta vs tors. theta energy: -152.247 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -2041.956111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.956111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.238982 (E_RNA) where: Base-Base interactions energy: -1381.921 where: short stacking energy: -570.212 Base-Backbone interact. energy: -4.690 local terms energy: -657.628001 where: bonds (distance) C4'-P energy: -131.482 bonds (distance) P-C4' energy: -150.011 flat angles C4'-P-C4' energy: -144.311 flat angles P-C4'-P energy: -93.387 tors. eta vs tors. theta energy: -138.438 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1911.774848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.774848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.064937 (E_RNA) where: Base-Base interactions energy: -1299.487 where: short stacking energy: -500.781 Base-Backbone interact. energy: 4.649 local terms energy: -619.226138 where: bonds (distance) C4'-P energy: -137.995 bonds (distance) P-C4' energy: -128.644 flat angles C4'-P-C4' energy: -145.401 flat angles P-C4'-P energy: -84.997 tors. eta vs tors. theta energy: -122.189 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1872.705290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.705290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.026691 (E_RNA) where: Base-Base interactions energy: -1277.453 where: short stacking energy: -526.005 Base-Backbone interact. energy: 8.399 local terms energy: -609.972207 where: bonds (distance) C4'-P energy: -128.704 bonds (distance) P-C4' energy: -126.507 flat angles C4'-P-C4' energy: -133.325 flat angles P-C4'-P energy: -84.503 tors. eta vs tors. theta energy: -136.934 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: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2924.450981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.450981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.762692 (E_RNA) where: Base-Base interactions energy: -2030.966 where: short stacking energy: -822.515 Base-Backbone interact. energy: -5.462 local terms energy: -889.334547 where: bonds (distance) C4'-P energy: -166.212 bonds (distance) P-C4' energy: -170.722 flat angles C4'-P-C4' energy: -176.238 flat angles P-C4'-P energy: -133.182 tors. eta vs tors. theta energy: -242.981 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2791.285756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.285756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.013289 (E_RNA) where: Base-Base interactions energy: -1915.426 where: short stacking energy: -818.857 Base-Backbone interact. energy: -1.698 local terms energy: -876.888660 where: bonds (distance) C4'-P energy: -162.968 bonds (distance) P-C4' energy: -171.370 flat angles C4'-P-C4' energy: -177.353 flat angles P-C4'-P energy: -131.136 tors. eta vs tors. theta energy: -234.062 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2690.819488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.819488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.985788 (E_RNA) where: Base-Base interactions energy: -1868.629 where: short stacking energy: -781.185 Base-Backbone interact. energy: 6.277 local terms energy: -830.634263 where: bonds (distance) C4'-P energy: -155.821 bonds (distance) P-C4' energy: -153.843 flat angles C4'-P-C4' energy: -179.769 flat angles P-C4'-P energy: -113.279 tors. eta vs tors. theta energy: -227.923 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2632.859695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.859695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.113496 (E_RNA) where: Base-Base interactions energy: -1833.554 where: short stacking energy: -768.508 Base-Backbone interact. energy: -4.238 local terms energy: -796.320706 where: bonds (distance) C4'-P energy: -156.408 bonds (distance) P-C4' energy: -142.170 flat angles C4'-P-C4' energy: -165.820 flat angles P-C4'-P energy: -101.343 tors. eta vs tors. theta energy: -230.580 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2337.478663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.478663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.855125 (E_RNA) where: Base-Base interactions energy: -1568.331 where: short stacking energy: -663.900 Base-Backbone interact. energy: -4.083 local terms energy: -766.441491 where: bonds (distance) C4'-P energy: -137.254 bonds (distance) P-C4' energy: -153.053 flat angles C4'-P-C4' energy: -175.981 flat angles P-C4'-P energy: -113.391 tors. eta vs tors. theta energy: -186.763 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -2146.218755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.218755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.268855 (E_RNA) where: Base-Base interactions energy: -1466.790 where: short stacking energy: -671.288 Base-Backbone interact. energy: -2.725 local terms energy: -681.753686 where: bonds (distance) C4'-P energy: -132.646 bonds (distance) P-C4' energy: -131.148 flat angles C4'-P-C4' energy: -149.712 flat angles P-C4'-P energy: -89.118 tors. eta vs tors. theta energy: -179.129 Dist. restrs. and SS energy: 5.050 (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: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -2117.338971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.338971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.961224 (E_RNA) where: Base-Base interactions energy: -1419.463 where: short stacking energy: -623.171 Base-Backbone interact. energy: -1.483 local terms energy: -699.015467 where: bonds (distance) C4'-P energy: -125.437 bonds (distance) P-C4' energy: -129.075 flat angles C4'-P-C4' energy: -160.434 flat angles P-C4'-P energy: -112.519 tors. eta vs tors. theta energy: -171.550 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: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1986.392483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.392483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.116969 (E_RNA) where: Base-Base interactions energy: -1335.170 where: short stacking energy: -565.854 Base-Backbone interact. energy: -4.109 local terms energy: -650.837776 where: bonds (distance) C4'-P energy: -141.257 bonds (distance) P-C4' energy: -133.155 flat angles C4'-P-C4' energy: -145.627 flat angles P-C4'-P energy: -75.380 tors. eta vs tors. theta energy: -155.420 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1974.119629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.119629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.714320 (E_RNA) where: Base-Base interactions energy: -1329.223 where: short stacking energy: -575.982 Base-Backbone interact. energy: 1.637 local terms energy: -648.128236 where: bonds (distance) C4'-P energy: -112.932 bonds (distance) P-C4' energy: -141.516 flat angles C4'-P-C4' energy: -153.350 flat angles P-C4'-P energy: -81.405 tors. eta vs tors. theta energy: -158.924 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1875.999254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.999254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.542311 (E_RNA) where: Base-Base interactions energy: -1265.761 where: short stacking energy: -502.612 Base-Backbone interact. energy: -2.909 local terms energy: -609.871765 where: bonds (distance) C4'-P energy: -110.907 bonds (distance) P-C4' energy: -145.140 flat angles C4'-P-C4' energy: -156.319 flat angles P-C4'-P energy: -73.874 tors. eta vs tors. theta energy: -123.631 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2953.526196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.526196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.288651 (E_RNA) where: Base-Base interactions energy: -2088.084 where: short stacking energy: -866.301 Base-Backbone interact. energy: -4.216 local terms energy: -862.988775 where: bonds (distance) C4'-P energy: -148.915 bonds (distance) P-C4' energy: -154.471 flat angles C4'-P-C4' energy: -184.447 flat angles P-C4'-P energy: -121.122 tors. eta vs tors. theta energy: -254.033 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2785.827725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.827725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.583041 (E_RNA) where: Base-Base interactions energy: -1947.411 where: short stacking energy: -819.248 Base-Backbone interact. energy: -2.537 local terms energy: -837.634162 where: bonds (distance) C4'-P energy: -151.910 bonds (distance) P-C4' energy: -151.456 flat angles C4'-P-C4' energy: -175.870 flat angles P-C4'-P energy: -110.937 tors. eta vs tors. theta energy: -247.461 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2697.742995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.742995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.355306 (E_RNA) where: Base-Base interactions energy: -1838.633 where: short stacking energy: -791.153 Base-Backbone interact. energy: -6.173 local terms energy: -854.550091 where: bonds (distance) C4'-P energy: -157.630 bonds (distance) P-C4' energy: -164.629 flat angles C4'-P-C4' energy: -185.558 flat angles P-C4'-P energy: -114.278 tors. eta vs tors. theta energy: -232.454 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2575.239894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.239894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.965987 (E_RNA) where: Base-Base interactions energy: -1775.701 where: short stacking energy: -751.935 Base-Backbone interact. energy: -1.727 local terms energy: -799.537820 where: bonds (distance) C4'-P energy: -150.181 bonds (distance) P-C4' energy: -157.926 flat angles C4'-P-C4' energy: -167.105 flat angles P-C4'-P energy: -99.090 tors. eta vs tors. theta energy: -225.236 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2375.179537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.179537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.463292 (E_RNA) where: Base-Base interactions energy: -1636.885 where: short stacking energy: -700.478 Base-Backbone interact. energy: -4.667 local terms energy: -734.911903 where: bonds (distance) C4'-P energy: -132.317 bonds (distance) P-C4' energy: -121.483 flat angles C4'-P-C4' energy: -164.459 flat angles P-C4'-P energy: -116.578 tors. eta vs tors. theta energy: -200.075 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -2191.682761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.682761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.406333 (E_RNA) where: Base-Base interactions energy: -1428.163 where: short stacking energy: -648.772 Base-Backbone interact. energy: 1.936 local terms energy: -768.179393 where: bonds (distance) C4'-P energy: -138.321 bonds (distance) P-C4' energy: -161.286 flat angles C4'-P-C4' energy: -177.046 flat angles P-C4'-P energy: -104.163 tors. eta vs tors. theta energy: -187.363 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -2101.647417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.647417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.612082 (E_RNA) where: Base-Base interactions energy: -1416.174 where: short stacking energy: -614.647 Base-Backbone interact. energy: -1.105 local terms energy: -687.332370 where: bonds (distance) C4'-P energy: -124.243 bonds (distance) P-C4' energy: -143.509 flat angles C4'-P-C4' energy: -155.285 flat angles P-C4'-P energy: -94.053 tors. eta vs tors. theta energy: -170.243 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: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1981.891016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.891016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.034146 (E_RNA) where: Base-Base interactions energy: -1343.588 where: short stacking energy: -544.145 Base-Backbone interact. energy: 6.019 local terms energy: -647.465350 where: bonds (distance) C4'-P energy: -130.419 bonds (distance) P-C4' energy: -134.127 flat angles C4'-P-C4' energy: -142.061 flat angles P-C4'-P energy: -103.720 tors. eta vs tors. theta energy: -137.138 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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1989.939263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.939263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.829835 (E_RNA) where: Base-Base interactions energy: -1338.330 where: short stacking energy: -562.466 Base-Backbone interact. energy: 1.282 local terms energy: -655.782448 where: bonds (distance) C4'-P energy: -129.016 bonds (distance) P-C4' energy: -120.438 flat angles C4'-P-C4' energy: -160.868 flat angles P-C4'-P energy: -93.219 tors. eta vs tors. theta energy: -152.241 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1810.059209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.059209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.118217 (E_RNA) where: Base-Base interactions energy: -1258.392 where: short stacking energy: -502.904 Base-Backbone interact. energy: 2.377 local terms energy: -557.102621 where: bonds (distance) C4'-P energy: -122.291 bonds (distance) P-C4' energy: -107.604 flat angles C4'-P-C4' energy: -145.262 flat angles P-C4'-P energy: -61.071 tors. eta vs tors. theta energy: -120.874 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2938.704342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.704342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.052955 (E_RNA) where: Base-Base interactions energy: -2042.668 where: short stacking energy: -837.512 Base-Backbone interact. energy: 0.675 local terms energy: -899.059284 where: bonds (distance) C4'-P energy: -160.904 bonds (distance) P-C4' energy: -164.522 flat angles C4'-P-C4' energy: -192.005 flat angles P-C4'-P energy: -122.803 tors. eta vs tors. theta energy: -258.825 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2804.798101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.798101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.158446 (E_RNA) where: Base-Base interactions energy: -1941.025 where: short stacking energy: -833.792 Base-Backbone interact. energy: -2.397 local terms energy: -863.736088 where: bonds (distance) C4'-P energy: -149.869 bonds (distance) P-C4' energy: -162.117 flat angles C4'-P-C4' energy: -176.637 flat angles P-C4'-P energy: -123.863 tors. eta vs tors. theta energy: -251.251 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2684.282866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.282866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.633947 (E_RNA) where: Base-Base interactions energy: -1849.157 where: short stacking energy: -781.802 Base-Backbone interact. energy: -2.361 local terms energy: -834.115808 where: bonds (distance) C4'-P energy: -137.328 bonds (distance) P-C4' energy: -168.434 flat angles C4'-P-C4' energy: -186.030 flat angles P-C4'-P energy: -121.420 tors. eta vs tors. theta energy: -220.903 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2539.861876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.861876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.961369 (E_RNA) where: Base-Base interactions energy: -1707.616 where: short stacking energy: -715.179 Base-Backbone interact. energy: -4.627 local terms energy: -829.718786 where: bonds (distance) C4'-P energy: -166.962 bonds (distance) P-C4' energy: -157.566 flat angles C4'-P-C4' energy: -178.554 flat angles P-C4'-P energy: -113.081 tors. eta vs tors. theta energy: -213.556 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2321.351067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.351067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.082204 (E_RNA) where: Base-Base interactions energy: -1559.582 where: short stacking energy: -670.551 Base-Backbone interact. energy: 3.864 local terms energy: -768.363533 where: bonds (distance) C4'-P energy: -152.448 bonds (distance) P-C4' energy: -137.499 flat angles C4'-P-C4' energy: -166.823 flat angles P-C4'-P energy: -116.868 tors. eta vs tors. theta energy: -194.726 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: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -2210.139938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.139938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.060396 (E_RNA) where: Base-Base interactions energy: -1484.136 where: short stacking energy: -657.015 Base-Backbone interact. energy: -2.373 local terms energy: -725.550942 where: bonds (distance) C4'-P energy: -136.183 bonds (distance) P-C4' energy: -140.872 flat angles C4'-P-C4' energy: -161.725 flat angles P-C4'-P energy: -98.929 tors. eta vs tors. theta energy: -187.842 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: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -2065.118657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.118657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.109358 (E_RNA) where: Base-Base interactions energy: -1370.730 where: short stacking energy: -597.578 Base-Backbone interact. energy: -2.373 local terms energy: -694.006306 where: bonds (distance) C4'-P energy: -140.887 bonds (distance) P-C4' energy: -145.736 flat angles C4'-P-C4' energy: -161.083 flat angles P-C4'-P energy: -84.176 tors. eta vs tors. theta energy: -162.125 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -2004.183077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.183077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.780322 (E_RNA) where: Base-Base interactions energy: -1373.486 where: short stacking energy: -582.685 Base-Backbone interact. energy: 9.158 local terms energy: -643.451839 where: bonds (distance) C4'-P energy: -116.632 bonds (distance) P-C4' energy: -148.575 flat angles C4'-P-C4' energy: -140.845 flat angles P-C4'-P energy: -94.164 tors. eta vs tors. theta energy: -143.236 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1975.971452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.971452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.107629 (E_RNA) where: Base-Base interactions energy: -1365.697 where: short stacking energy: -565.882 Base-Backbone interact. energy: 8.212 local terms energy: -622.623161 where: bonds (distance) C4'-P energy: -126.471 bonds (distance) P-C4' energy: -140.553 flat angles C4'-P-C4' energy: -131.568 flat angles P-C4'-P energy: -70.327 tors. eta vs tors. theta energy: -153.704 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1821.696354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.696354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.912217 (E_RNA) where: Base-Base interactions energy: -1255.976 where: short stacking energy: -535.499 Base-Backbone interact. energy: -3.087 local terms energy: -564.848582 where: bonds (distance) C4'-P energy: -103.864 bonds (distance) P-C4' energy: -132.449 flat angles C4'-P-C4' energy: -135.918 flat angles P-C4'-P energy: -61.660 tors. eta vs tors. theta energy: -130.957 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2960.268901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.268901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.524228 (E_RNA) where: Base-Base interactions energy: -2068.429 where: short stacking energy: -857.149 Base-Backbone interact. energy: -5.320 local terms energy: -887.775421 where: bonds (distance) C4'-P energy: -160.838 bonds (distance) P-C4' energy: -164.088 flat angles C4'-P-C4' energy: -190.300 flat angles P-C4'-P energy: -109.412 tors. eta vs tors. theta energy: -263.137 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2793.800961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.800961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.643588 (E_RNA) where: Base-Base interactions energy: -1940.684 where: short stacking energy: -813.934 Base-Backbone interact. energy: -1.725 local terms energy: -854.234319 where: bonds (distance) C4'-P energy: -145.282 bonds (distance) P-C4' energy: -157.306 flat angles C4'-P-C4' energy: -180.113 flat angles P-C4'-P energy: -128.218 tors. eta vs tors. theta energy: -243.315 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2715.050923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.050923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.489376 (E_RNA) where: Base-Base interactions energy: -1892.817 where: short stacking energy: -776.643 Base-Backbone interact. energy: 1.121 local terms energy: -826.793079 where: bonds (distance) C4'-P energy: -160.659 bonds (distance) P-C4' energy: -141.751 flat angles C4'-P-C4' energy: -173.850 flat angles P-C4'-P energy: -125.149 tors. eta vs tors. theta energy: -225.385 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2568.779533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.779533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.481041 (E_RNA) where: Base-Base interactions energy: -1782.005 where: short stacking energy: -741.240 Base-Backbone interact. energy: 1.430 local terms energy: -789.906488 where: bonds (distance) C4'-P energy: -144.720 bonds (distance) P-C4' energy: -150.780 flat angles C4'-P-C4' energy: -167.059 flat angles P-C4'-P energy: -98.839 tors. eta vs tors. theta energy: -228.509 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2321.265986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.265986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.682293 (E_RNA) where: Base-Base interactions energy: -1597.487 where: short stacking energy: -700.355 Base-Backbone interact. energy: 0.037 local terms energy: -726.232013 where: bonds (distance) C4'-P energy: -145.549 bonds (distance) P-C4' energy: -125.553 flat angles C4'-P-C4' energy: -157.453 flat angles P-C4'-P energy: -112.754 tors. eta vs tors. theta energy: -184.923 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2121.007796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.007796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.702205 (E_RNA) where: Base-Base interactions energy: -1448.831 where: short stacking energy: -607.591 Base-Backbone interact. energy: -3.604 local terms energy: -672.267510 where: bonds (distance) C4'-P energy: -121.546 bonds (distance) P-C4' energy: -137.521 flat angles C4'-P-C4' energy: -150.365 flat angles P-C4'-P energy: -91.946 tors. eta vs tors. theta energy: -170.889 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -2058.076854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.076854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.818893 (E_RNA) where: Base-Base interactions energy: -1407.543 where: short stacking energy: -563.451 Base-Backbone interact. energy: 3.353 local terms energy: -656.629256 where: bonds (distance) C4'-P energy: -129.100 bonds (distance) P-C4' energy: -143.865 flat angles C4'-P-C4' energy: -150.960 flat angles P-C4'-P energy: -99.768 tors. eta vs tors. theta energy: -132.936 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -2028.175131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.175131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.188724 (E_RNA) where: Base-Base interactions energy: -1355.515 where: short stacking energy: -573.385 Base-Backbone interact. energy: 1.546 local terms energy: -676.219683 where: bonds (distance) C4'-P energy: -135.800 bonds (distance) P-C4' energy: -153.822 flat angles C4'-P-C4' energy: -149.944 flat angles P-C4'-P energy: -86.483 tors. eta vs tors. theta energy: -150.171 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1925.649667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.649667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.748607 (E_RNA) where: Base-Base interactions energy: -1333.967 where: short stacking energy: -567.238 Base-Backbone interact. energy: 1.751 local terms energy: -596.532947 where: bonds (distance) C4'-P energy: -110.435 bonds (distance) P-C4' energy: -138.884 flat angles C4'-P-C4' energy: -148.851 flat angles P-C4'-P energy: -72.568 tors. eta vs tors. theta energy: -125.795 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1838.243363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.243363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.376907 (E_RNA) where: Base-Base interactions energy: -1288.754 where: short stacking energy: -555.966 Base-Backbone interact. energy: 2.736 local terms energy: -567.358988 where: bonds (distance) C4'-P energy: -112.669 bonds (distance) P-C4' energy: -112.524 flat angles C4'-P-C4' energy: -143.457 flat angles P-C4'-P energy: -66.504 tors. eta vs tors. theta energy: -132.206 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: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2968.441408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.441408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.096357 (E_RNA) where: Base-Base interactions energy: -2071.864 where: short stacking energy: -876.990 Base-Backbone interact. energy: -0.846 local terms energy: -897.385955 where: bonds (distance) C4'-P energy: -153.136 bonds (distance) P-C4' energy: -169.841 flat angles C4'-P-C4' energy: -187.363 flat angles P-C4'-P energy: -138.676 tors. eta vs tors. theta energy: -248.371 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2776.761301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.761301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.544679 (E_RNA) where: Base-Base interactions energy: -1926.767 where: short stacking energy: -806.381 Base-Backbone interact. energy: -1.963 local terms energy: -850.814810 where: bonds (distance) C4'-P energy: -148.184 bonds (distance) P-C4' energy: -158.142 flat angles C4'-P-C4' energy: -188.953 flat angles P-C4'-P energy: -120.556 tors. eta vs tors. theta energy: -234.980 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2675.231428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.231428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.879635 (E_RNA) where: Base-Base interactions energy: -1828.478 where: short stacking energy: -788.680 Base-Backbone interact. energy: -3.882 local terms energy: -845.519848 where: bonds (distance) C4'-P energy: -154.834 bonds (distance) P-C4' energy: -159.255 flat angles C4'-P-C4' energy: -185.897 flat angles P-C4'-P energy: -115.597 tors. eta vs tors. theta energy: -229.937 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: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2545.705315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.705315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.873011 (E_RNA) where: Base-Base interactions energy: -1731.614 where: short stacking energy: -725.221 Base-Backbone interact. energy: -2.455 local terms energy: -812.803842 where: bonds (distance) C4'-P energy: -144.582 bonds (distance) P-C4' energy: -153.666 flat angles C4'-P-C4' energy: -177.377 flat angles P-C4'-P energy: -121.212 tors. eta vs tors. theta energy: -215.967 Dist. restrs. and SS energy: 1.168 (S_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: 241 Temperature: 1.100000 Total energy: -2373.578994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.578994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.939400 (E_RNA) where: Base-Base interactions energy: -1625.556 where: short stacking energy: -686.454 Base-Backbone interact. energy: -2.910 local terms energy: -746.473413 where: bonds (distance) C4'-P energy: -164.158 bonds (distance) P-C4' energy: -131.788 flat angles C4'-P-C4' energy: -164.359 flat angles P-C4'-P energy: -98.927 tors. eta vs tors. theta energy: -187.242 Dist. restrs. and SS energy: 1.360 (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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2159.600259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.600259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.877179 (E_RNA) where: Base-Base interactions energy: -1461.014 where: short stacking energy: -650.296 Base-Backbone interact. energy: -0.842 local terms energy: -702.021342 where: bonds (distance) C4'-P energy: -118.527 bonds (distance) P-C4' energy: -150.268 flat angles C4'-P-C4' energy: -156.488 flat angles P-C4'-P energy: -95.679 tors. eta vs tors. theta energy: -181.059 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -2050.613221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.613221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.672925 (E_RNA) where: Base-Base interactions energy: -1395.383 where: short stacking energy: -605.659 Base-Backbone interact. energy: 11.958 local terms energy: -670.247612 where: bonds (distance) C4'-P energy: -131.556 bonds (distance) P-C4' energy: -139.543 flat angles C4'-P-C4' energy: -165.482 flat angles P-C4'-P energy: -90.280 tors. eta vs tors. theta energy: -143.387 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: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1963.173795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.173795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.359997 (E_RNA) where: Base-Base interactions energy: -1331.400 where: short stacking energy: -551.261 Base-Backbone interact. energy: -0.109 local terms energy: -633.851175 where: bonds (distance) C4'-P energy: -129.487 bonds (distance) P-C4' energy: -145.649 flat angles C4'-P-C4' energy: -139.009 flat angles P-C4'-P energy: -91.497 tors. eta vs tors. theta energy: -128.208 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1944.542149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.542149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.508911 (E_RNA) where: Base-Base interactions energy: -1306.102 where: short stacking energy: -578.692 Base-Backbone interact. energy: 0.792 local terms energy: -641.199083 where: bonds (distance) C4'-P energy: -109.851 bonds (distance) P-C4' energy: -122.168 flat angles C4'-P-C4' energy: -138.288 flat angles P-C4'-P energy: -97.867 tors. eta vs tors. theta energy: -173.025 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1901.428246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.428246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.674717 (E_RNA) where: Base-Base interactions energy: -1305.937 where: short stacking energy: -551.713 Base-Backbone interact. energy: 5.558 local terms energy: -605.296301 where: bonds (distance) C4'-P energy: -126.188 bonds (distance) P-C4' energy: -116.303 flat angles C4'-P-C4' energy: -143.200 flat angles P-C4'-P energy: -79.453 tors. eta vs tors. theta energy: -140.153 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2968.538205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.538205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.778977 (E_RNA) where: Base-Base interactions energy: -2064.585 where: short stacking energy: -873.916 Base-Backbone interact. energy: -3.929 local terms energy: -902.264685 where: bonds (distance) C4'-P energy: -156.904 bonds (distance) P-C4' energy: -148.821 flat angles C4'-P-C4' energy: -202.920 flat angles P-C4'-P energy: -130.191 tors. eta vs tors. theta energy: -263.429 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2762.668425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.668425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.213209 (E_RNA) where: Base-Base interactions energy: -1908.788 where: short stacking energy: -800.560 Base-Backbone interact. energy: 0.706 local terms energy: -857.131478 where: bonds (distance) C4'-P energy: -161.123 bonds (distance) P-C4' energy: -163.336 flat angles C4'-P-C4' energy: -174.651 flat angles P-C4'-P energy: -119.091 tors. eta vs tors. theta energy: -238.931 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2739.544314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.544314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.811499 (E_RNA) where: Base-Base interactions energy: -1895.384 where: short stacking energy: -817.426 Base-Backbone interact. energy: -3.984 local terms energy: -842.443206 where: bonds (distance) C4'-P energy: -156.482 bonds (distance) P-C4' energy: -161.812 flat angles C4'-P-C4' energy: -180.947 flat angles P-C4'-P energy: -109.858 tors. eta vs tors. theta energy: -233.345 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2540.003814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.003814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.518860 (E_RNA) where: Base-Base interactions energy: -1753.923 where: short stacking energy: -734.482 Base-Backbone interact. energy: -2.025 local terms energy: -788.570329 where: bonds (distance) C4'-P energy: -149.250 bonds (distance) P-C4' energy: -143.092 flat angles C4'-P-C4' energy: -176.485 flat angles P-C4'-P energy: -110.615 tors. eta vs tors. theta energy: -209.127 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2349.111798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.111798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.919615 (E_RNA) where: Base-Base interactions energy: -1596.315 where: short stacking energy: -674.599 Base-Backbone interact. energy: -4.024 local terms energy: -750.580304 where: bonds (distance) C4'-P energy: -143.683 bonds (distance) P-C4' energy: -139.664 flat angles C4'-P-C4' energy: -166.849 flat angles P-C4'-P energy: -87.494 tors. eta vs tors. theta energy: -212.890 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2174.586350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.586350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.990806 (E_RNA) where: Base-Base interactions energy: -1445.884 where: short stacking energy: -648.109 Base-Backbone interact. energy: 2.993 local terms energy: -733.099873 where: bonds (distance) C4'-P energy: -145.415 bonds (distance) P-C4' energy: -145.862 flat angles C4'-P-C4' energy: -170.913 flat angles P-C4'-P energy: -88.692 tors. eta vs tors. theta energy: -182.218 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -2098.542615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.542615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.226372 (E_RNA) where: Base-Base interactions energy: -1416.192 where: short stacking energy: -607.411 Base-Backbone interact. energy: -1.300 local terms energy: -682.734415 where: bonds (distance) C4'-P energy: -134.297 bonds (distance) P-C4' energy: -142.301 flat angles C4'-P-C4' energy: -151.255 flat angles P-C4'-P energy: -90.380 tors. eta vs tors. theta energy: -164.502 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1984.947977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.947977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.347772 (E_RNA) where: Base-Base interactions energy: -1334.176 where: short stacking energy: -582.120 Base-Backbone interact. energy: -0.097 local terms energy: -654.074588 where: bonds (distance) C4'-P energy: -121.531 bonds (distance) P-C4' energy: -129.758 flat angles C4'-P-C4' energy: -159.307 flat angles P-C4'-P energy: -93.648 tors. eta vs tors. theta energy: -149.831 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1948.503075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.503075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.156310 (E_RNA) where: Base-Base interactions energy: -1338.520 where: short stacking energy: -535.697 Base-Backbone interact. energy: 12.503 local terms energy: -625.139494 where: bonds (distance) C4'-P energy: -110.573 bonds (distance) P-C4' energy: -127.886 flat angles C4'-P-C4' energy: -139.428 flat angles P-C4'-P energy: -95.755 tors. eta vs tors. theta energy: -151.498 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1877.856945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.856945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.966682 (E_RNA) where: Base-Base interactions energy: -1286.470 where: short stacking energy: -521.991 Base-Backbone interact. energy: 3.976 local terms energy: -601.472720 where: bonds (distance) C4'-P energy: -122.403 bonds (distance) P-C4' energy: -120.488 flat angles C4'-P-C4' energy: -141.955 flat angles P-C4'-P energy: -82.774 tors. eta vs tors. theta energy: -133.853 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2942.086830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.086830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.413268 (E_RNA) where: Base-Base interactions energy: -2054.739 where: short stacking energy: -860.484 Base-Backbone interact. energy: -0.128 local terms energy: -889.545702 where: bonds (distance) C4'-P energy: -154.423 bonds (distance) P-C4' energy: -153.363 flat angles C4'-P-C4' energy: -180.121 flat angles P-C4'-P energy: -138.318 tors. eta vs tors. theta energy: -263.321 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2788.536370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.536370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.800280 (E_RNA) where: Base-Base interactions energy: -1937.302 where: short stacking energy: -823.780 Base-Backbone interact. energy: -2.473 local terms energy: -852.025782 where: bonds (distance) C4'-P energy: -143.380 bonds (distance) P-C4' energy: -152.657 flat angles C4'-P-C4' energy: -191.398 flat angles P-C4'-P energy: -125.331 tors. eta vs tors. theta energy: -239.259 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: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2673.891961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.891961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.685593 (E_RNA) where: Base-Base interactions energy: -1839.968 where: short stacking energy: -788.216 Base-Backbone interact. energy: -2.301 local terms energy: -834.416864 where: bonds (distance) C4'-P energy: -157.071 bonds (distance) P-C4' energy: -146.497 flat angles C4'-P-C4' energy: -175.877 flat angles P-C4'-P energy: -123.525 tors. eta vs tors. theta energy: -231.447 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2598.771367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.771367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.194381 (E_RNA) where: Base-Base interactions energy: -1786.374 where: short stacking energy: -748.924 Base-Backbone interact. energy: -0.685 local terms energy: -814.135367 where: bonds (distance) C4'-P energy: -142.949 bonds (distance) P-C4' energy: -144.581 flat angles C4'-P-C4' energy: -187.616 flat angles P-C4'-P energy: -116.035 tors. eta vs tors. theta energy: -222.954 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: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2357.069176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.069176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.383564 (E_RNA) where: Base-Base interactions energy: -1613.415 where: short stacking energy: -716.598 Base-Backbone interact. energy: -0.663 local terms energy: -744.305778 where: bonds (distance) C4'-P energy: -150.251 bonds (distance) P-C4' energy: -133.696 flat angles C4'-P-C4' energy: -161.324 flat angles P-C4'-P energy: -111.333 tors. eta vs tors. theta energy: -187.702 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -2180.951488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.951488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.488678 (E_RNA) where: Base-Base interactions energy: -1474.551 where: short stacking energy: -648.645 Base-Backbone interact. energy: -1.033 local terms energy: -707.904872 where: bonds (distance) C4'-P energy: -134.896 bonds (distance) P-C4' energy: -133.010 flat angles C4'-P-C4' energy: -158.527 flat angles P-C4'-P energy: -108.057 tors. eta vs tors. theta energy: -173.415 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -2086.694957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.694957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.067725 (E_RNA) where: Base-Base interactions energy: -1395.795 where: short stacking energy: -596.916 Base-Backbone interact. energy: -0.649 local terms energy: -692.623248 where: bonds (distance) C4'-P energy: -142.637 bonds (distance) P-C4' energy: -152.769 flat angles C4'-P-C4' energy: -157.459 flat angles P-C4'-P energy: -88.392 tors. eta vs tors. theta energy: -151.366 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -2053.732158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.732158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.253386 (E_RNA) where: Base-Base interactions energy: -1393.512 where: short stacking energy: -595.811 Base-Backbone interact. energy: 3.213 local terms energy: -665.953800 where: bonds (distance) C4'-P energy: -136.165 bonds (distance) P-C4' energy: -118.421 flat angles C4'-P-C4' energy: -150.185 flat angles P-C4'-P energy: -85.897 tors. eta vs tors. theta energy: -175.286 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1967.662877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.662877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.154364 (E_RNA) where: Base-Base interactions energy: -1323.698 where: short stacking energy: -565.658 Base-Backbone interact. energy: 6.447 local terms energy: -655.904059 where: bonds (distance) C4'-P energy: -112.244 bonds (distance) P-C4' energy: -152.143 flat angles C4'-P-C4' energy: -146.898 flat angles P-C4'-P energy: -93.354 tors. eta vs tors. theta energy: -151.266 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: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1870.681301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.681301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.264537 (E_RNA) where: Base-Base interactions energy: -1272.954 where: short stacking energy: -524.466 Base-Backbone interact. energy: 1.395 local terms energy: -601.705429 where: bonds (distance) C4'-P energy: -131.408 bonds (distance) P-C4' energy: -120.983 flat angles C4'-P-C4' energy: -136.452 flat angles P-C4'-P energy: -79.231 tors. eta vs tors. theta energy: -133.631 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2959.884263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.884263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.567554 (E_RNA) where: Base-Base interactions energy: -2074.716 where: short stacking energy: -892.714 Base-Backbone interact. energy: -1.858 local terms energy: -886.992969 where: bonds (distance) C4'-P energy: -173.782 bonds (distance) P-C4' energy: -160.694 flat angles C4'-P-C4' energy: -179.671 flat angles P-C4'-P energy: -114.251 tors. eta vs tors. theta energy: -258.594 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: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2812.762915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.762915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.891909 (E_RNA) where: Base-Base interactions energy: -1942.528 where: short stacking energy: -791.068 Base-Backbone interact. energy: -4.485 local terms energy: -868.878871 where: bonds (distance) C4'-P energy: -161.416 bonds (distance) P-C4' energy: -146.991 flat angles C4'-P-C4' energy: -193.409 flat angles P-C4'-P energy: -130.200 tors. eta vs tors. theta energy: -236.862 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: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2699.305825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.305825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.938467 (E_RNA) where: Base-Base interactions energy: -1862.233 where: short stacking energy: -777.946 Base-Backbone interact. energy: -3.829 local terms energy: -836.876513 where: bonds (distance) C4'-P energy: -160.781 bonds (distance) P-C4' energy: -154.943 flat angles C4'-P-C4' energy: -175.679 flat angles P-C4'-P energy: -113.313 tors. eta vs tors. theta energy: -232.160 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2627.589255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.589255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.793372 (E_RNA) where: Base-Base interactions energy: -1799.423 where: short stacking energy: -745.224 Base-Backbone interact. energy: -2.723 local terms energy: -827.647335 where: bonds (distance) C4'-P energy: -152.845 bonds (distance) P-C4' energy: -158.460 flat angles C4'-P-C4' energy: -180.868 flat angles P-C4'-P energy: -113.066 tors. eta vs tors. theta energy: -222.408 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2339.786667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.786667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.248049 (E_RNA) where: Base-Base interactions energy: -1585.382 where: short stacking energy: -681.189 Base-Backbone interact. energy: -2.986 local terms energy: -753.879551 where: bonds (distance) C4'-P energy: -156.331 bonds (distance) P-C4' energy: -147.612 flat angles C4'-P-C4' energy: -137.433 flat angles P-C4'-P energy: -113.288 tors. eta vs tors. theta energy: -199.215 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2178.908441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.908441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.550388 (E_RNA) where: Base-Base interactions energy: -1494.941 where: short stacking energy: -624.267 Base-Backbone interact. energy: 0.116 local terms energy: -685.725644 where: bonds (distance) C4'-P energy: -132.295 bonds (distance) P-C4' energy: -148.547 flat angles C4'-P-C4' energy: -161.740 flat angles P-C4'-P energy: -76.405 tors. eta vs tors. theta energy: -166.739 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: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -2086.147278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.147278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.651933 (E_RNA) where: Base-Base interactions energy: -1402.215 where: short stacking energy: -600.939 Base-Backbone interact. energy: 1.465 local terms energy: -687.902236 where: bonds (distance) C4'-P energy: -146.143 bonds (distance) P-C4' energy: -130.051 flat angles C4'-P-C4' energy: -145.055 flat angles P-C4'-P energy: -94.434 tors. eta vs tors. theta energy: -172.219 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -2015.521441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.521441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.115729 (E_RNA) where: Base-Base interactions energy: -1373.905 where: short stacking energy: -579.786 Base-Backbone interact. energy: 6.498 local terms energy: -650.709318 where: bonds (distance) C4'-P energy: -121.138 bonds (distance) P-C4' energy: -127.888 flat angles C4'-P-C4' energy: -155.255 flat angles P-C4'-P energy: -93.903 tors. eta vs tors. theta energy: -152.525 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: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1915.934398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.934398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.835383 (E_RNA) where: Base-Base interactions energy: -1276.966 where: short stacking energy: -559.871 Base-Backbone interact. energy: -2.495 local terms energy: -639.375343 where: bonds (distance) C4'-P energy: -151.738 bonds (distance) P-C4' energy: -118.632 flat angles C4'-P-C4' energy: -141.731 flat angles P-C4'-P energy: -90.717 tors. eta vs tors. theta energy: -136.557 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1809.935870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.935870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.392939 (E_RNA) where: Base-Base interactions energy: -1258.192 where: short stacking energy: -512.717 Base-Backbone interact. energy: -2.740 local terms energy: -556.461040 where: bonds (distance) C4'-P energy: -126.742 bonds (distance) P-C4' energy: -121.351 flat angles C4'-P-C4' energy: -133.303 flat angles P-C4'-P energy: -58.323 tors. eta vs tors. theta energy: -116.743 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: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2926.486566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.486566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.396622 (E_RNA) where: Base-Base interactions energy: -2035.995 where: short stacking energy: -861.450 Base-Backbone interact. energy: -6.711 local terms energy: -886.690646 where: bonds (distance) C4'-P energy: -166.007 bonds (distance) P-C4' energy: -155.977 flat angles C4'-P-C4' energy: -196.083 flat angles P-C4'-P energy: -118.233 tors. eta vs tors. theta energy: -250.391 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2811.502687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.502687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.816299 (E_RNA) where: Base-Base interactions energy: -1933.921 where: short stacking energy: -810.708 Base-Backbone interact. energy: -4.001 local terms energy: -875.894074 where: bonds (distance) C4'-P energy: -158.457 bonds (distance) P-C4' energy: -171.374 flat angles C4'-P-C4' energy: -181.912 flat angles P-C4'-P energy: -126.051 tors. eta vs tors. theta energy: -238.100 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: 245 Temperature: 1.000000 Total energy: -2707.212371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.212371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.096238 (E_RNA) where: Base-Base interactions energy: -1889.047 where: short stacking energy: -780.252 Base-Backbone interact. energy: 3.090 local terms energy: -823.138793 where: bonds (distance) C4'-P energy: -149.941 bonds (distance) P-C4' energy: -122.513 flat angles C4'-P-C4' energy: -199.157 flat angles P-C4'-P energy: -129.417 tors. eta vs tors. theta energy: -222.111 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2621.328736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.328736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.446563 (E_RNA) where: Base-Base interactions energy: -1818.599 where: short stacking energy: -765.525 Base-Backbone interact. energy: -1.607 local terms energy: -804.240518 where: bonds (distance) C4'-P energy: -151.956 bonds (distance) P-C4' energy: -141.741 flat angles C4'-P-C4' energy: -166.545 flat angles P-C4'-P energy: -116.463 tors. eta vs tors. theta energy: -227.536 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2339.252018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.252018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.833932 (E_RNA) where: Base-Base interactions energy: -1581.138 where: short stacking energy: -686.440 Base-Backbone interact. energy: 3.868 local terms energy: -764.563677 where: bonds (distance) C4'-P energy: -123.892 bonds (distance) P-C4' energy: -149.112 flat angles C4'-P-C4' energy: -166.307 flat angles P-C4'-P energy: -120.295 tors. eta vs tors. theta energy: -204.958 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2206.038314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.038314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.345199 (E_RNA) where: Base-Base interactions energy: -1487.593 where: short stacking energy: -633.090 Base-Backbone interact. energy: 0.689 local terms energy: -721.441068 where: bonds (distance) C4'-P energy: -155.582 bonds (distance) P-C4' energy: -147.360 flat angles C4'-P-C4' energy: -152.740 flat angles P-C4'-P energy: -109.181 tors. eta vs tors. theta energy: -156.579 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2096.500237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.500237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.445919 (E_RNA) where: Base-Base interactions energy: -1437.899 where: short stacking energy: -597.890 Base-Backbone interact. energy: -2.265 local terms energy: -658.281644 where: bonds (distance) C4'-P energy: -113.040 bonds (distance) P-C4' energy: -138.309 flat angles C4'-P-C4' energy: -147.027 flat angles P-C4'-P energy: -103.706 tors. eta vs tors. theta energy: -156.200 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -2019.271423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.271423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.198415 (E_RNA) where: Base-Base interactions energy: -1379.210 where: short stacking energy: -580.413 Base-Backbone interact. energy: 3.992 local terms energy: -646.980896 where: bonds (distance) C4'-P energy: -123.363 bonds (distance) P-C4' energy: -152.805 flat angles C4'-P-C4' energy: -134.138 flat angles P-C4'-P energy: -82.934 tors. eta vs tors. theta energy: -153.741 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1964.719745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.719745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.607753 (E_RNA) where: Base-Base interactions energy: -1326.353 where: short stacking energy: -556.795 Base-Backbone interact. energy: -3.656 local terms energy: -636.598951 where: bonds (distance) C4'-P energy: -127.308 bonds (distance) P-C4' energy: -119.856 flat angles C4'-P-C4' energy: -157.723 flat angles P-C4'-P energy: -91.854 tors. eta vs tors. theta energy: -139.858 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1860.025658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.025658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.905476 (E_RNA) where: Base-Base interactions energy: -1264.520 where: short stacking energy: -547.139 Base-Backbone interact. energy: 1.440 local terms energy: -599.825801 where: bonds (distance) C4'-P energy: -107.739 bonds (distance) P-C4' energy: -132.162 flat angles C4'-P-C4' energy: -139.234 flat angles P-C4'-P energy: -84.816 tors. eta vs tors. theta energy: -135.875 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2936.042416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.042416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.398444 (E_RNA) where: Base-Base interactions energy: -2052.012 where: short stacking energy: -853.090 Base-Backbone interact. energy: -4.780 local terms energy: -881.606576 where: bonds (distance) C4'-P energy: -167.949 bonds (distance) P-C4' energy: -164.244 flat angles C4'-P-C4' energy: -175.256 flat angles P-C4'-P energy: -116.184 tors. eta vs tors. theta energy: -257.973 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: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2813.755735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.755735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.233640 (E_RNA) where: Base-Base interactions energy: -1956.346 where: short stacking energy: -835.563 Base-Backbone interact. energy: 0.424 local terms energy: -860.311817 where: bonds (distance) C4'-P energy: -147.800 bonds (distance) P-C4' energy: -157.625 flat angles C4'-P-C4' energy: -174.671 flat angles P-C4'-P energy: -125.785 tors. eta vs tors. theta energy: -254.430 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: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2681.527196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.527196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.296055 (E_RNA) where: Base-Base interactions energy: -1865.402 where: short stacking energy: -763.529 Base-Backbone interact. energy: -1.425 local terms energy: -816.468863 where: bonds (distance) C4'-P energy: -152.100 bonds (distance) P-C4' energy: -151.204 flat angles C4'-P-C4' energy: -177.248 flat angles P-C4'-P energy: -112.905 tors. eta vs tors. theta energy: -223.012 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2630.035000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.035000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.101370 (E_RNA) where: Base-Base interactions energy: -1821.624 where: short stacking energy: -767.342 Base-Backbone interact. energy: -3.013 local terms energy: -808.464795 where: bonds (distance) C4'-P energy: -147.955 bonds (distance) P-C4' energy: -157.050 flat angles C4'-P-C4' energy: -167.842 flat angles P-C4'-P energy: -115.295 tors. eta vs tors. theta energy: -220.323 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2334.656393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.656393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.219884 (E_RNA) where: Base-Base interactions energy: -1570.514 where: short stacking energy: -663.898 Base-Backbone interact. energy: -0.351 local terms energy: -765.355577 where: bonds (distance) C4'-P energy: -148.892 bonds (distance) P-C4' energy: -163.018 flat angles C4'-P-C4' energy: -166.165 flat angles P-C4'-P energy: -97.632 tors. eta vs tors. theta energy: -189.649 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -2194.519827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.519827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.259599 (E_RNA) where: Base-Base interactions energy: -1485.909 where: short stacking energy: -649.552 Base-Backbone interact. energy: -4.049 local terms energy: -707.301400 where: bonds (distance) C4'-P energy: -121.237 bonds (distance) P-C4' energy: -138.849 flat angles C4'-P-C4' energy: -175.868 flat angles P-C4'-P energy: -96.628 tors. eta vs tors. theta energy: -174.720 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: 246 Temperature: 1.200000 Total energy: -2126.605317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.605317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.597496 (E_RNA) where: Base-Base interactions energy: -1421.283 where: short stacking energy: -641.254 Base-Backbone interact. energy: -4.635 local terms energy: -702.679030 where: bonds (distance) C4'-P energy: -126.473 bonds (distance) P-C4' energy: -148.916 flat angles C4'-P-C4' energy: -160.063 flat angles P-C4'-P energy: -95.098 tors. eta vs tors. theta energy: -172.129 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -2027.311031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.311031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.809132 (E_RNA) where: Base-Base interactions energy: -1377.393 where: short stacking energy: -584.233 Base-Backbone interact. energy: -0.729 local terms energy: -653.686976 where: bonds (distance) C4'-P energy: -142.728 bonds (distance) P-C4' energy: -131.591 flat angles C4'-P-C4' energy: -149.069 flat angles P-C4'-P energy: -87.682 tors. eta vs tors. theta energy: -142.618 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -2017.333022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.333022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.641224 (E_RNA) where: Base-Base interactions energy: -1347.947 where: short stacking energy: -559.380 Base-Backbone interact. energy: -5.159 local terms energy: -666.535084 where: bonds (distance) C4'-P energy: -127.122 bonds (distance) P-C4' energy: -138.042 flat angles C4'-P-C4' energy: -152.925 flat angles P-C4'-P energy: -103.007 tors. eta vs tors. theta energy: -145.438 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: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1828.539372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.539372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.296322 (E_RNA) where: Base-Base interactions energy: -1223.185 where: short stacking energy: -499.730 Base-Backbone interact. energy: -0.540 local terms energy: -607.570948 where: bonds (distance) C4'-P energy: -120.928 bonds (distance) P-C4' energy: -121.768 flat angles C4'-P-C4' energy: -148.429 flat angles P-C4'-P energy: -92.384 tors. eta vs tors. theta energy: -124.062 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2934.509837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.509837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.393366 (E_RNA) where: Base-Base interactions energy: -2057.626 where: short stacking energy: -859.899 Base-Backbone interact. energy: -1.124 local terms energy: -879.643992 where: bonds (distance) C4'-P energy: -152.433 bonds (distance) P-C4' energy: -162.988 flat angles C4'-P-C4' energy: -189.510 flat angles P-C4'-P energy: -123.935 tors. eta vs tors. theta energy: -250.777 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: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2795.805987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.805987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.653160 (E_RNA) where: Base-Base interactions energy: -1956.386 where: short stacking energy: -815.913 Base-Backbone interact. energy: -2.494 local terms energy: -839.772532 where: bonds (distance) C4'-P energy: -143.760 bonds (distance) P-C4' energy: -158.338 flat angles C4'-P-C4' energy: -180.484 flat angles P-C4'-P energy: -112.160 tors. eta vs tors. theta energy: -245.030 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: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2685.990805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.990805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.873577 (E_RNA) where: Base-Base interactions energy: -1869.268 where: short stacking energy: -818.602 Base-Backbone interact. energy: 1.147 local terms energy: -820.751971 where: bonds (distance) C4'-P energy: -158.697 bonds (distance) P-C4' energy: -136.973 flat angles C4'-P-C4' energy: -187.059 flat angles P-C4'-P energy: -108.405 tors. eta vs tors. theta energy: -229.618 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2557.807481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.807481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.228000 (E_RNA) where: Base-Base interactions energy: -1748.469 where: short stacking energy: -745.070 Base-Backbone interact. energy: -1.901 local terms energy: -810.857768 where: bonds (distance) C4'-P energy: -145.769 bonds (distance) P-C4' energy: -141.371 flat angles C4'-P-C4' energy: -175.577 flat angles P-C4'-P energy: -127.808 tors. eta vs tors. theta energy: -220.332 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2331.291887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.291887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.323287 (E_RNA) where: Base-Base interactions energy: -1545.197 where: short stacking energy: -674.642 Base-Backbone interact. energy: 0.608 local terms energy: -789.734275 where: bonds (distance) C4'-P energy: -145.520 bonds (distance) P-C4' energy: -154.774 flat angles C4'-P-C4' energy: -173.245 flat angles P-C4'-P energy: -111.452 tors. eta vs tors. theta energy: -204.744 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -2174.033150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.033150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.708366 (E_RNA) where: Base-Base interactions energy: -1489.085 where: short stacking energy: -643.650 Base-Backbone interact. energy: 5.973 local terms energy: -693.596350 where: bonds (distance) C4'-P energy: -145.114 bonds (distance) P-C4' energy: -125.967 flat angles C4'-P-C4' energy: -162.298 flat angles P-C4'-P energy: -101.272 tors. eta vs tors. theta energy: -158.945 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2082.906726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.906726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.015830 (E_RNA) where: Base-Base interactions energy: -1426.508 where: short stacking energy: -611.450 Base-Backbone interact. energy: -1.266 local terms energy: -657.241863 where: bonds (distance) C4'-P energy: -114.252 bonds (distance) P-C4' energy: -132.352 flat angles C4'-P-C4' energy: -151.578 flat angles P-C4'-P energy: -103.008 tors. eta vs tors. theta energy: -156.052 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: 247 Temperature: 1.250000 Total energy: -2028.040475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.040475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.153552 (E_RNA) where: Base-Base interactions energy: -1352.453 where: short stacking energy: -584.954 Base-Backbone interact. energy: -0.719 local terms energy: -677.981166 where: bonds (distance) C4'-P energy: -133.762 bonds (distance) P-C4' energy: -140.694 flat angles C4'-P-C4' energy: -157.245 flat angles P-C4'-P energy: -83.400 tors. eta vs tors. theta energy: -162.880 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1954.129921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.129921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.161620 (E_RNA) where: Base-Base interactions energy: -1320.451 where: short stacking energy: -556.982 Base-Backbone interact. energy: -1.866 local terms energy: -634.844951 where: bonds (distance) C4'-P energy: -140.523 bonds (distance) P-C4' energy: -136.337 flat angles C4'-P-C4' energy: -129.763 flat angles P-C4'-P energy: -91.278 tors. eta vs tors. theta energy: -136.943 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: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1873.019599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.019599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.032771 (E_RNA) where: Base-Base interactions energy: -1260.000 where: short stacking energy: -503.234 Base-Backbone interact. energy: -1.746 local terms energy: -614.287016 where: bonds (distance) C4'-P energy: -135.719 bonds (distance) P-C4' energy: -141.248 flat angles C4'-P-C4' energy: -135.991 flat angles P-C4'-P energy: -89.365 tors. eta vs tors. theta energy: -111.964 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: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2959.371020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.371020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.973558 (E_RNA) where: Base-Base interactions energy: -2071.089 where: short stacking energy: -876.126 Base-Backbone interact. energy: -3.528 local terms energy: -886.355862 where: bonds (distance) C4'-P energy: -167.118 bonds (distance) P-C4' energy: -158.338 flat angles C4'-P-C4' energy: -188.912 flat angles P-C4'-P energy: -119.435 tors. eta vs tors. theta energy: -252.552 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2805.389143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.389143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.099922 (E_RNA) where: Base-Base interactions energy: -1928.599 where: short stacking energy: -789.404 Base-Backbone interact. energy: -3.151 local terms energy: -876.350282 where: bonds (distance) C4'-P energy: -166.317 bonds (distance) P-C4' energy: -153.370 flat angles C4'-P-C4' energy: -187.147 flat angles P-C4'-P energy: -141.527 tors. eta vs tors. theta energy: -227.989 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: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2671.972475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.972475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.125951 (E_RNA) where: Base-Base interactions energy: -1846.399 where: short stacking energy: -787.437 Base-Backbone interact. energy: -0.001 local terms energy: -826.725607 where: bonds (distance) C4'-P energy: -150.674 bonds (distance) P-C4' energy: -163.586 flat angles C4'-P-C4' energy: -159.641 flat angles P-C4'-P energy: -131.112 tors. eta vs tors. theta energy: -221.713 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2569.246598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.246598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.752999 (E_RNA) where: Base-Base interactions energy: -1740.007 where: short stacking energy: -716.647 Base-Backbone interact. energy: -1.792 local terms energy: -828.954295 where: bonds (distance) C4'-P energy: -164.394 bonds (distance) P-C4' energy: -158.778 flat angles C4'-P-C4' energy: -172.908 flat angles P-C4'-P energy: -116.609 tors. eta vs tors. theta energy: -216.265 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2319.368304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.368304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.088255 (E_RNA) where: Base-Base interactions energy: -1571.500 where: short stacking energy: -684.723 Base-Backbone interact. energy: -1.270 local terms energy: -748.318616 where: bonds (distance) C4'-P energy: -139.578 bonds (distance) P-C4' energy: -148.382 flat angles C4'-P-C4' energy: -159.438 flat angles P-C4'-P energy: -103.978 tors. eta vs tors. theta energy: -196.942 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2114.906741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.906741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.513433 (E_RNA) where: Base-Base interactions energy: -1417.180 where: short stacking energy: -608.466 Base-Backbone interact. energy: 3.931 local terms energy: -704.264091 where: bonds (distance) C4'-P energy: -140.096 bonds (distance) P-C4' energy: -155.140 flat angles C4'-P-C4' energy: -142.553 flat angles P-C4'-P energy: -105.400 tors. eta vs tors. theta energy: -161.076 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: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -2092.233216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.233216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.325367 (E_RNA) where: Base-Base interactions energy: -1414.086 where: short stacking energy: -607.981 Base-Backbone interact. energy: -3.226 local terms energy: -677.013250 where: bonds (distance) C4'-P energy: -128.003 bonds (distance) P-C4' energy: -144.264 flat angles C4'-P-C4' energy: -149.974 flat angles P-C4'-P energy: -82.213 tors. eta vs tors. theta energy: -172.559 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -2006.794872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.794872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.049121 (E_RNA) where: Base-Base interactions energy: -1350.809 where: short stacking energy: -572.584 Base-Backbone interact. energy: 2.488 local terms energy: -660.728000 where: bonds (distance) C4'-P energy: -124.268 bonds (distance) P-C4' energy: -124.640 flat angles C4'-P-C4' energy: -144.820 flat angles P-C4'-P energy: -111.089 tors. eta vs tors. theta energy: -155.911 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1960.203069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.203069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.596836 (E_RNA) where: Base-Base interactions energy: -1313.874 where: short stacking energy: -534.960 Base-Backbone interact. energy: -3.637 local terms energy: -645.085658 where: bonds (distance) C4'-P energy: -122.386 bonds (distance) P-C4' energy: -145.544 flat angles C4'-P-C4' energy: -135.878 flat angles P-C4'-P energy: -93.556 tors. eta vs tors. theta energy: -147.723 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1862.562333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.562333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.352483 (E_RNA) where: Base-Base interactions energy: -1259.948 where: short stacking energy: -532.102 Base-Backbone interact. energy: 7.305 local terms energy: -615.709489 where: bonds (distance) C4'-P energy: -131.779 bonds (distance) P-C4' energy: -115.459 flat angles C4'-P-C4' energy: -145.481 flat angles P-C4'-P energy: -84.562 tors. eta vs tors. theta energy: -138.429 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: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2923.915453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.915453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.289869 (E_RNA) where: Base-Base interactions energy: -2055.181 where: short stacking energy: -883.457 Base-Backbone interact. energy: -5.544 local terms energy: -865.564679 where: bonds (distance) C4'-P energy: -145.275 bonds (distance) P-C4' energy: -157.379 flat angles C4'-P-C4' energy: -183.398 flat angles P-C4'-P energy: -129.010 tors. eta vs tors. theta energy: -250.503 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2841.575876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.575876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.126949 (E_RNA) where: Base-Base interactions energy: -1945.999 where: short stacking energy: -785.859 Base-Backbone interact. energy: 0.180 local terms energy: -898.307789 where: bonds (distance) C4'-P energy: -164.317 bonds (distance) P-C4' energy: -167.675 flat angles C4'-P-C4' energy: -193.162 flat angles P-C4'-P energy: -132.261 tors. eta vs tors. theta energy: -240.893 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2676.546176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.546176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.043856 (E_RNA) where: Base-Base interactions energy: -1858.919 where: short stacking energy: -780.838 Base-Backbone interact. energy: -0.885 local terms energy: -818.239546 where: bonds (distance) C4'-P energy: -136.795 bonds (distance) P-C4' energy: -160.562 flat angles C4'-P-C4' energy: -181.907 flat angles P-C4'-P energy: -111.522 tors. eta vs tors. theta energy: -227.453 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2554.482520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.482520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.272573 (E_RNA) where: Base-Base interactions energy: -1762.774 where: short stacking energy: -731.875 Base-Backbone interact. energy: -0.525 local terms energy: -792.973622 where: bonds (distance) C4'-P energy: -141.892 bonds (distance) P-C4' energy: -151.717 flat angles C4'-P-C4' energy: -172.688 flat angles P-C4'-P energy: -113.409 tors. eta vs tors. theta energy: -213.268 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2367.189793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.189793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.030287 (E_RNA) where: Base-Base interactions energy: -1621.700 where: short stacking energy: -691.298 Base-Backbone interact. energy: 3.264 local terms energy: -750.594967 where: bonds (distance) C4'-P energy: -130.995 bonds (distance) P-C4' energy: -152.648 flat angles C4'-P-C4' energy: -164.312 flat angles P-C4'-P energy: -105.472 tors. eta vs tors. theta energy: -197.169 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -2122.092795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.092795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.299096 (E_RNA) where: Base-Base interactions energy: -1430.561 where: short stacking energy: -619.644 Base-Backbone interact. energy: 0.140 local terms energy: -694.878521 where: bonds (distance) C4'-P energy: -135.320 bonds (distance) P-C4' energy: -146.876 flat angles C4'-P-C4' energy: -140.084 flat angles P-C4'-P energy: -106.906 tors. eta vs tors. theta energy: -165.693 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -2186.415738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.415738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.504192 (E_RNA) where: Base-Base interactions energy: -1465.079 where: short stacking energy: -633.525 Base-Backbone interact. energy: 4.802 local terms energy: -728.227840 where: bonds (distance) C4'-P energy: -131.159 bonds (distance) P-C4' energy: -143.204 flat angles C4'-P-C4' energy: -162.456 flat angles P-C4'-P energy: -114.136 tors. eta vs tors. theta energy: -177.274 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -2023.622671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.622671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.212289 (E_RNA) where: Base-Base interactions energy: -1407.446 where: short stacking energy: -579.363 Base-Backbone interact. energy: 0.187 local terms energy: -617.953057 where: bonds (distance) C4'-P energy: -106.074 bonds (distance) P-C4' energy: -143.102 flat angles C4'-P-C4' energy: -135.327 flat angles P-C4'-P energy: -84.073 tors. eta vs tors. theta energy: -149.377 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1984.750225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.750225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.777571 (E_RNA) where: Base-Base interactions energy: -1358.970 where: short stacking energy: -596.009 Base-Backbone interact. energy: 0.191 local terms energy: -628.997938 where: bonds (distance) C4'-P energy: -118.936 bonds (distance) P-C4' energy: -121.302 flat angles C4'-P-C4' energy: -141.498 flat angles P-C4'-P energy: -97.568 tors. eta vs tors. theta energy: -149.695 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1860.865750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.865750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.507944 (E_RNA) where: Base-Base interactions energy: -1242.328 where: short stacking energy: -516.927 Base-Backbone interact. energy: 1.182 local terms energy: -623.362073 where: bonds (distance) C4'-P energy: -140.087 bonds (distance) P-C4' energy: -129.637 flat angles C4'-P-C4' energy: -138.959 flat angles P-C4'-P energy: -76.558 tors. eta vs tors. theta energy: -138.120 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: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2946.437652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.437652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.855728 (E_RNA) where: Base-Base interactions energy: -2045.296 where: short stacking energy: -870.486 Base-Backbone interact. energy: -5.740 local terms energy: -897.820235 where: bonds (distance) C4'-P energy: -164.302 bonds (distance) P-C4' energy: -163.026 flat angles C4'-P-C4' energy: -190.248 flat angles P-C4'-P energy: -124.388 tors. eta vs tors. theta energy: -255.857 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: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2860.214493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.214493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.671464 (E_RNA) where: Base-Base interactions energy: -1993.255 where: short stacking energy: -810.040 Base-Backbone interact. energy: 2.618 local terms energy: -872.034886 where: bonds (distance) C4'-P energy: -148.329 bonds (distance) P-C4' energy: -162.626 flat angles C4'-P-C4' energy: -183.703 flat angles P-C4'-P energy: -135.924 tors. eta vs tors. theta energy: -241.453 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: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2662.427568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.427568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.615885 (E_RNA) where: Base-Base interactions energy: -1861.199 where: short stacking energy: -784.546 Base-Backbone interact. energy: 0.199 local terms energy: -802.615210 where: bonds (distance) C4'-P energy: -141.378 bonds (distance) P-C4' energy: -149.787 flat angles C4'-P-C4' energy: -179.349 flat angles P-C4'-P energy: -107.606 tors. eta vs tors. theta energy: -224.495 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2593.994577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.994577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.375491 (E_RNA) where: Base-Base interactions energy: -1772.179 where: short stacking energy: -755.113 Base-Backbone interact. energy: -1.218 local terms energy: -822.979311 where: bonds (distance) C4'-P energy: -156.493 bonds (distance) P-C4' energy: -148.798 flat angles C4'-P-C4' energy: -186.617 flat angles P-C4'-P energy: -109.357 tors. eta vs tors. theta energy: -221.714 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: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2341.801206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.801206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.758825 (E_RNA) where: Base-Base interactions energy: -1577.613 where: short stacking energy: -682.958 Base-Backbone interact. energy: -3.778 local terms energy: -762.367630 where: bonds (distance) C4'-P energy: -152.456 bonds (distance) P-C4' energy: -153.915 flat angles C4'-P-C4' energy: -161.086 flat angles P-C4'-P energy: -103.739 tors. eta vs tors. theta energy: -191.171 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2146.432978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.432978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.246015 (E_RNA) where: Base-Base interactions energy: -1456.404 where: short stacking energy: -627.487 Base-Backbone interact. energy: 1.828 local terms energy: -694.670402 where: bonds (distance) C4'-P energy: -137.031 bonds (distance) P-C4' energy: -104.275 flat angles C4'-P-C4' energy: -161.598 flat angles P-C4'-P energy: -112.922 tors. eta vs tors. theta energy: -178.845 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: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -2195.665690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.665690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.317712 (E_RNA) where: Base-Base interactions energy: -1487.277 where: short stacking energy: -634.611 Base-Backbone interact. energy: 3.039 local terms energy: -715.079512 where: bonds (distance) C4'-P energy: -144.949 bonds (distance) P-C4' energy: -135.448 flat angles C4'-P-C4' energy: -151.551 flat angles P-C4'-P energy: -96.775 tors. eta vs tors. theta energy: -186.358 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -2003.794904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.794904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.604565 (E_RNA) where: Base-Base interactions energy: -1367.819 where: short stacking energy: -607.040 Base-Backbone interact. energy: -2.508 local terms energy: -637.277664 where: bonds (distance) C4'-P energy: -108.938 bonds (distance) P-C4' energy: -126.580 flat angles C4'-P-C4' energy: -152.865 flat angles P-C4'-P energy: -93.241 tors. eta vs tors. theta energy: -155.653 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1960.769128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.769128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.730474 (E_RNA) where: Base-Base interactions energy: -1320.085 where: short stacking energy: -548.352 Base-Backbone interact. energy: -1.125 local terms energy: -643.519665 where: bonds (distance) C4'-P energy: -129.735 bonds (distance) P-C4' energy: -145.155 flat angles C4'-P-C4' energy: -144.347 flat angles P-C4'-P energy: -82.076 tors. eta vs tors. theta energy: -142.206 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1867.319323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.319323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.643288 (E_RNA) where: Base-Base interactions energy: -1267.531 where: short stacking energy: -519.627 Base-Backbone interact. energy: -0.104 local terms energy: -602.008436 where: bonds (distance) C4'-P energy: -133.297 bonds (distance) P-C4' energy: -131.632 flat angles C4'-P-C4' energy: -117.776 flat angles P-C4'-P energy: -82.144 tors. eta vs tors. theta energy: -137.160 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: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2920.711347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.711347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.801325 (E_RNA) where: Base-Base interactions energy: -2027.029 where: short stacking energy: -833.635 Base-Backbone interact. energy: -6.771 local terms energy: -890.001584 where: bonds (distance) C4'-P energy: -164.099 bonds (distance) P-C4' energy: -159.794 flat angles C4'-P-C4' energy: -189.471 flat angles P-C4'-P energy: -122.160 tors. eta vs tors. theta energy: -254.478 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2828.156505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.156505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.114924 (E_RNA) where: Base-Base interactions energy: -1958.971 where: short stacking energy: -800.338 Base-Backbone interact. energy: 0.903 local terms energy: -872.047613 where: bonds (distance) C4'-P energy: -151.058 bonds (distance) P-C4' energy: -163.838 flat angles C4'-P-C4' energy: -196.202 flat angles P-C4'-P energy: -126.602 tors. eta vs tors. theta energy: -234.348 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2677.614784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.614784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.550537 (E_RNA) where: Base-Base interactions energy: -1840.881 where: short stacking energy: -772.528 Base-Backbone interact. energy: -0.732 local terms energy: -837.936977 where: bonds (distance) C4'-P energy: -150.992 bonds (distance) P-C4' energy: -157.424 flat angles C4'-P-C4' energy: -184.234 flat angles P-C4'-P energy: -114.094 tors. eta vs tors. theta energy: -231.193 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2621.653631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.653631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.185897 (E_RNA) where: Base-Base interactions energy: -1807.288 where: short stacking energy: -759.674 Base-Backbone interact. energy: -3.722 local terms energy: -812.175949 where: bonds (distance) C4'-P energy: -155.782 bonds (distance) P-C4' energy: -158.602 flat angles C4'-P-C4' energy: -163.954 flat angles P-C4'-P energy: -122.479 tors. eta vs tors. theta energy: -211.359 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2341.269850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.269850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.679569 (E_RNA) where: Base-Base interactions energy: -1603.038 where: short stacking energy: -666.407 Base-Backbone interact. energy: -5.106 local terms energy: -734.535408 where: bonds (distance) C4'-P energy: -138.525 bonds (distance) P-C4' energy: -134.314 flat angles C4'-P-C4' energy: -162.472 flat angles P-C4'-P energy: -114.476 tors. eta vs tors. theta energy: -184.749 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -2335.847663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.847663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.944922 (E_RNA) where: Base-Base interactions energy: -1584.837 where: short stacking energy: -660.554 Base-Backbone interact. energy: -3.514 local terms energy: -748.593715 where: bonds (distance) C4'-P energy: -131.689 bonds (distance) P-C4' energy: -163.342 flat angles C4'-P-C4' energy: -160.844 flat angles P-C4'-P energy: -107.908 tors. eta vs tors. theta energy: -184.810 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -2078.646470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.646470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.779417 (E_RNA) where: Base-Base interactions energy: -1389.427 where: short stacking energy: -617.993 Base-Backbone interact. energy: 1.231 local terms energy: -693.584219 where: bonds (distance) C4'-P energy: -139.455 bonds (distance) P-C4' energy: -131.259 flat angles C4'-P-C4' energy: -157.406 flat angles P-C4'-P energy: -110.713 tors. eta vs tors. theta energy: -154.751 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: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -2000.094198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.094198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.018216 (E_RNA) where: Base-Base interactions energy: -1375.611 where: short stacking energy: -578.959 Base-Backbone interact. energy: -2.276 local terms energy: -624.130981 where: bonds (distance) C4'-P energy: -141.673 bonds (distance) P-C4' energy: -103.442 flat angles C4'-P-C4' energy: -149.401 flat angles P-C4'-P energy: -74.803 tors. eta vs tors. theta energy: -154.813 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: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1896.900421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.900421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.148486 (E_RNA) where: Base-Base interactions energy: -1305.277 where: short stacking energy: -525.337 Base-Backbone interact. energy: 8.134 local terms energy: -603.005310 where: bonds (distance) C4'-P energy: -119.539 bonds (distance) P-C4' energy: -129.143 flat angles C4'-P-C4' energy: -135.386 flat angles P-C4'-P energy: -86.736 tors. eta vs tors. theta energy: -132.201 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1892.907592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.907592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.111283 (E_RNA) where: Base-Base interactions energy: -1279.742 where: short stacking energy: -536.402 Base-Backbone interact. energy: -3.434 local terms energy: -613.935671 where: bonds (distance) C4'-P energy: -135.004 bonds (distance) P-C4' energy: -108.825 flat angles C4'-P-C4' energy: -141.918 flat angles P-C4'-P energy: -86.087 tors. eta vs tors. theta energy: -142.103 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2950.334597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.334597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.999176 (E_RNA) where: Base-Base interactions energy: -2089.725 where: short stacking energy: -861.456 Base-Backbone interact. energy: -3.344 local terms energy: -859.930730 where: bonds (distance) C4'-P energy: -153.287 bonds (distance) P-C4' energy: -153.075 flat angles C4'-P-C4' energy: -178.635 flat angles P-C4'-P energy: -117.392 tors. eta vs tors. theta energy: -257.542 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: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2858.535170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.535170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.197762 (E_RNA) where: Base-Base interactions energy: -1991.918 where: short stacking energy: -846.324 Base-Backbone interact. energy: -2.944 local terms energy: -866.335977 where: bonds (distance) C4'-P energy: -158.699 bonds (distance) P-C4' energy: -150.304 flat angles C4'-P-C4' energy: -186.376 flat angles P-C4'-P energy: -126.449 tors. eta vs tors. theta energy: -244.509 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2716.613691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.613691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.305014 (E_RNA) where: Base-Base interactions energy: -1865.019 where: short stacking energy: -792.040 Base-Backbone interact. energy: 4.161 local terms energy: -857.446815 where: bonds (distance) C4'-P energy: -158.887 bonds (distance) P-C4' energy: -155.241 flat angles C4'-P-C4' energy: -183.997 flat angles P-C4'-P energy: -126.266 tors. eta vs tors. theta energy: -233.056 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2662.343773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.343773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.852596 (E_RNA) where: Base-Base interactions energy: -1854.780 where: short stacking energy: -768.702 Base-Backbone interact. energy: 0.468 local terms energy: -810.540375 where: bonds (distance) C4'-P energy: -155.319 bonds (distance) P-C4' energy: -132.727 flat angles C4'-P-C4' energy: -186.118 flat angles P-C4'-P energy: -113.239 tors. eta vs tors. theta energy: -223.137 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2387.255506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.255506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.346354 (E_RNA) where: Base-Base interactions energy: -1644.103 where: short stacking energy: -709.277 Base-Backbone interact. energy: -4.638 local terms energy: -740.605847 where: bonds (distance) C4'-P energy: -130.106 bonds (distance) P-C4' energy: -162.201 flat angles C4'-P-C4' energy: -154.704 flat angles P-C4'-P energy: -97.418 tors. eta vs tors. theta energy: -196.177 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2307.478989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.478989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.233705 (E_RNA) where: Base-Base interactions energy: -1595.048 where: short stacking energy: -687.997 Base-Backbone interact. energy: -3.926 local terms energy: -711.259080 where: bonds (distance) C4'-P energy: -138.965 bonds (distance) P-C4' energy: -116.562 flat angles C4'-P-C4' energy: -155.798 flat angles P-C4'-P energy: -100.069 tors. eta vs tors. theta energy: -199.865 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -2078.645243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.645243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.855522 (E_RNA) where: Base-Base interactions energy: -1381.860 where: short stacking energy: -606.704 Base-Backbone interact. energy: -1.153 local terms energy: -697.842243 where: bonds (distance) C4'-P energy: -128.779 bonds (distance) P-C4' energy: -149.430 flat angles C4'-P-C4' energy: -160.017 flat angles P-C4'-P energy: -94.964 tors. eta vs tors. theta energy: -164.653 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: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -2007.666921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.666921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.825206 (E_RNA) where: Base-Base interactions energy: -1391.078 where: short stacking energy: -559.701 Base-Backbone interact. energy: 6.461 local terms energy: -625.207970 where: bonds (distance) C4'-P energy: -126.523 bonds (distance) P-C4' energy: -135.911 flat angles C4'-P-C4' energy: -139.969 flat angles P-C4'-P energy: -79.323 tors. eta vs tors. theta energy: -143.482 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1975.603958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.603958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.685396 (E_RNA) where: Base-Base interactions energy: -1306.871 where: short stacking energy: -550.347 Base-Backbone interact. energy: 1.221 local terms energy: -673.035621 where: bonds (distance) C4'-P energy: -119.406 bonds (distance) P-C4' energy: -163.239 flat angles C4'-P-C4' energy: -144.902 flat angles P-C4'-P energy: -94.274 tors. eta vs tors. theta energy: -151.213 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: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1870.549528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.549528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.631121 (E_RNA) where: Base-Base interactions energy: -1261.738 where: short stacking energy: -507.637 Base-Backbone interact. energy: 3.432 local terms energy: -616.325378 where: bonds (distance) C4'-P energy: -129.774 bonds (distance) P-C4' energy: -123.441 flat angles C4'-P-C4' energy: -156.198 flat angles P-C4'-P energy: -85.697 tors. eta vs tors. theta energy: -121.215 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2963.576371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.576371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.714486 (E_RNA) where: Base-Base interactions energy: -2075.585 where: short stacking energy: -871.740 Base-Backbone interact. energy: -4.522 local terms energy: -886.608141 where: bonds (distance) C4'-P energy: -164.607 bonds (distance) P-C4' energy: -157.766 flat angles C4'-P-C4' energy: -184.705 flat angles P-C4'-P energy: -120.180 tors. eta vs tors. theta energy: -259.350 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: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2834.477017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.477017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.989604 (E_RNA) where: Base-Base interactions energy: -1976.062 where: short stacking energy: -825.802 Base-Backbone interact. energy: -5.889 local terms energy: -855.038789 where: bonds (distance) C4'-P energy: -142.906 bonds (distance) P-C4' energy: -160.090 flat angles C4'-P-C4' energy: -187.579 flat angles P-C4'-P energy: -120.746 tors. eta vs tors. theta energy: -243.719 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2692.629587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.629587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.984969 (E_RNA) where: Base-Base interactions energy: -1859.278 where: short stacking energy: -815.293 Base-Backbone interact. energy: -0.849 local terms energy: -833.858397 where: bonds (distance) C4'-P energy: -145.928 bonds (distance) P-C4' energy: -156.280 flat angles C4'-P-C4' energy: -169.474 flat angles P-C4'-P energy: -125.506 tors. eta vs tors. theta energy: -236.670 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2591.713861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.713861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.588524 (E_RNA) where: Base-Base interactions energy: -1798.896 where: short stacking energy: -760.920 Base-Backbone interact. energy: -0.961 local terms energy: -793.730739 where: bonds (distance) C4'-P energy: -129.110 bonds (distance) P-C4' energy: -143.395 flat angles C4'-P-C4' energy: -168.096 flat angles P-C4'-P energy: -135.853 tors. eta vs tors. theta energy: -217.277 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2408.720924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.720924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.058776 (E_RNA) where: Base-Base interactions energy: -1652.617 where: short stacking energy: -712.247 Base-Backbone interact. energy: -4.093 local terms energy: -753.349418 where: bonds (distance) C4'-P energy: -146.799 bonds (distance) P-C4' energy: -130.165 flat angles C4'-P-C4' energy: -165.084 flat angles P-C4'-P energy: -110.484 tors. eta vs tors. theta energy: -200.817 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -2347.270261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.270261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.585062 (E_RNA) where: Base-Base interactions energy: -1601.276 where: short stacking energy: -684.481 Base-Backbone interact. energy: -1.927 local terms energy: -745.381676 where: bonds (distance) C4'-P energy: -128.507 bonds (distance) P-C4' energy: -156.603 flat angles C4'-P-C4' energy: -168.727 flat angles P-C4'-P energy: -98.631 tors. eta vs tors. theta energy: -192.914 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -2083.113192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.113192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.899067 (E_RNA) where: Base-Base interactions energy: -1431.929 where: short stacking energy: -588.928 Base-Backbone interact. energy: -2.325 local terms energy: -652.644563 where: bonds (distance) C4'-P energy: -123.510 bonds (distance) P-C4' energy: -130.105 flat angles C4'-P-C4' energy: -146.509 flat angles P-C4'-P energy: -92.300 tors. eta vs tors. theta energy: -160.220 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -2071.231428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.231428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.700872 (E_RNA) where: Base-Base interactions energy: -1437.449 where: short stacking energy: -619.675 Base-Backbone interact. energy: -3.685 local terms energy: -634.566767 where: bonds (distance) C4'-P energy: -117.803 bonds (distance) P-C4' energy: -121.439 flat angles C4'-P-C4' energy: -144.389 flat angles P-C4'-P energy: -89.089 tors. eta vs tors. theta energy: -161.847 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: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1927.009950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.009950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.007301 (E_RNA) where: Base-Base interactions energy: -1331.771 where: short stacking energy: -581.744 Base-Backbone interact. energy: 2.770 local terms energy: -602.006460 where: bonds (distance) C4'-P energy: -117.396 bonds (distance) P-C4' energy: -116.289 flat angles C4'-P-C4' energy: -136.457 flat angles P-C4'-P energy: -84.551 tors. eta vs tors. theta energy: -147.314 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1885.585776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.585776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.277259 (E_RNA) where: Base-Base interactions energy: -1332.297 where: short stacking energy: -541.965 Base-Backbone interact. energy: -0.200 local terms energy: -556.780075 where: bonds (distance) C4'-P energy: -128.807 bonds (distance) P-C4' energy: -107.597 flat angles C4'-P-C4' energy: -128.047 flat angles P-C4'-P energy: -58.845 tors. eta vs tors. theta energy: -133.485 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: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2930.094088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.094088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.821527 (E_RNA) where: Base-Base interactions energy: -2040.535 where: short stacking energy: -871.045 Base-Backbone interact. energy: -4.125 local terms energy: -887.161308 where: bonds (distance) C4'-P energy: -158.831 bonds (distance) P-C4' energy: -162.842 flat angles C4'-P-C4' energy: -179.499 flat angles P-C4'-P energy: -121.904 tors. eta vs tors. theta energy: -264.085 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2816.750244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.750244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.493110 (E_RNA) where: Base-Base interactions energy: -1939.336 where: short stacking energy: -798.303 Base-Backbone interact. energy: -2.754 local terms energy: -877.402791 where: bonds (distance) C4'-P energy: -163.288 bonds (distance) P-C4' energy: -156.835 flat angles C4'-P-C4' energy: -186.963 flat angles P-C4'-P energy: -130.433 tors. eta vs tors. theta energy: -239.883 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2675.100457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.100457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.193480 (E_RNA) where: Base-Base interactions energy: -1819.003 where: short stacking energy: -789.911 Base-Backbone interact. energy: -3.428 local terms energy: -854.762725 where: bonds (distance) C4'-P energy: -142.199 bonds (distance) P-C4' energy: -160.817 flat angles C4'-P-C4' energy: -185.733 flat angles P-C4'-P energy: -124.370 tors. eta vs tors. theta energy: -241.643 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2551.653656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.653656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.070432 (E_RNA) where: Base-Base interactions energy: -1758.182 where: short stacking energy: -736.809 Base-Backbone interact. energy: -2.761 local terms energy: -792.127798 where: bonds (distance) C4'-P energy: -161.041 bonds (distance) P-C4' energy: -153.762 flat angles C4'-P-C4' energy: -160.599 flat angles P-C4'-P energy: -108.333 tors. eta vs tors. theta energy: -208.392 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2338.693753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.693753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.054106 (E_RNA) where: Base-Base interactions energy: -1571.306 where: short stacking energy: -696.907 Base-Backbone interact. energy: -4.800 local terms energy: -763.947852 where: bonds (distance) C4'-P energy: -153.001 bonds (distance) P-C4' energy: -139.121 flat angles C4'-P-C4' energy: -171.912 flat angles P-C4'-P energy: -110.036 tors. eta vs tors. theta energy: -189.878 Dist. restrs. and SS energy: 1.360 (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: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2306.972547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.972547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.008609 (E_RNA) where: Base-Base interactions energy: -1584.209 where: short stacking energy: -688.917 Base-Backbone interact. energy: -2.415 local terms energy: -722.384326 where: bonds (distance) C4'-P energy: -118.888 bonds (distance) P-C4' energy: -138.899 flat angles C4'-P-C4' energy: -184.821 flat angles P-C4'-P energy: -90.246 tors. eta vs tors. theta energy: -189.530 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: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2119.046957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.046957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.672176 (E_RNA) where: Base-Base interactions energy: -1411.793 where: short stacking energy: -616.079 Base-Backbone interact. energy: -2.431 local terms energy: -706.447927 where: bonds (distance) C4'-P energy: -142.979 bonds (distance) P-C4' energy: -130.631 flat angles C4'-P-C4' energy: -151.528 flat angles P-C4'-P energy: -109.280 tors. eta vs tors. theta energy: -172.031 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -2008.711927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.711927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.065961 (E_RNA) where: Base-Base interactions energy: -1334.423 where: short stacking energy: -572.488 Base-Backbone interact. energy: -0.485 local terms energy: -676.157905 where: bonds (distance) C4'-P energy: -125.280 bonds (distance) P-C4' energy: -134.029 flat angles C4'-P-C4' energy: -173.543 flat angles P-C4'-P energy: -98.128 tors. eta vs tors. theta energy: -145.178 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: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1970.556942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.556942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.917481 (E_RNA) where: Base-Base interactions energy: -1357.053 where: short stacking energy: -576.967 Base-Backbone interact. energy: 2.309 local terms energy: -617.173259 where: bonds (distance) C4'-P energy: -111.016 bonds (distance) P-C4' energy: -118.454 flat angles C4'-P-C4' energy: -147.603 flat angles P-C4'-P energy: -85.099 tors. eta vs tors. theta energy: -155.001 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1869.085605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.085605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.959845 (E_RNA) where: Base-Base interactions energy: -1269.238 where: short stacking energy: -514.257 Base-Backbone interact. energy: 10.321 local terms energy: -612.042252 where: bonds (distance) C4'-P energy: -134.132 bonds (distance) P-C4' energy: -121.519 flat angles C4'-P-C4' energy: -139.889 flat angles P-C4'-P energy: -90.418 tors. eta vs tors. theta energy: -126.083 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: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2936.727732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.727732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.871264 (E_RNA) where: Base-Base interactions energy: -2017.993 where: short stacking energy: -839.753 Base-Backbone interact. energy: -3.539 local terms energy: -916.339423 where: bonds (distance) C4'-P energy: -162.937 bonds (distance) P-C4' energy: -178.879 flat angles C4'-P-C4' energy: -194.182 flat angles P-C4'-P energy: -116.750 tors. eta vs tors. theta energy: -263.592 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2821.052353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.052353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.781538 (E_RNA) where: Base-Base interactions energy: -1962.827 where: short stacking energy: -812.580 Base-Backbone interact. energy: -3.442 local terms energy: -857.512547 where: bonds (distance) C4'-P energy: -154.360 bonds (distance) P-C4' energy: -155.391 flat angles C4'-P-C4' energy: -186.096 flat angles P-C4'-P energy: -130.733 tors. eta vs tors. theta energy: -230.931 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2721.329412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.329412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.616587 (E_RNA) where: Base-Base interactions energy: -1862.852 where: short stacking energy: -801.489 Base-Backbone interact. energy: 0.021 local terms energy: -859.785806 where: bonds (distance) C4'-P energy: -158.601 bonds (distance) P-C4' energy: -152.403 flat angles C4'-P-C4' energy: -193.158 flat angles P-C4'-P energy: -117.963 tors. eta vs tors. theta energy: -237.661 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2605.614556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.614556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.737139 (E_RNA) where: Base-Base interactions energy: -1786.636 where: short stacking energy: -747.847 Base-Backbone interact. energy: 2.132 local terms energy: -823.233818 where: bonds (distance) C4'-P energy: -142.241 bonds (distance) P-C4' energy: -157.056 flat angles C4'-P-C4' energy: -163.700 flat angles P-C4'-P energy: -142.072 tors. eta vs tors. theta energy: -218.165 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: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2315.493105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.493105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.186781 (E_RNA) where: Base-Base interactions energy: -1560.862 where: short stacking energy: -684.156 Base-Backbone interact. energy: -3.772 local terms energy: -752.552481 where: bonds (distance) C4'-P energy: -139.867 bonds (distance) P-C4' energy: -131.005 flat angles C4'-P-C4' energy: -166.877 flat angles P-C4'-P energy: -125.823 tors. eta vs tors. theta energy: -188.981 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2272.460196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.460196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.848216 (E_RNA) where: Base-Base interactions energy: -1549.867 where: short stacking energy: -650.602 Base-Backbone interact. energy: -2.342 local terms energy: -723.638945 where: bonds (distance) C4'-P energy: -135.521 bonds (distance) P-C4' energy: -145.717 flat angles C4'-P-C4' energy: -156.926 flat angles P-C4'-P energy: -102.605 tors. eta vs tors. theta energy: -182.871 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -2086.620661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.620661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.976201 (E_RNA) where: Base-Base interactions energy: -1414.871 where: short stacking energy: -617.805 Base-Backbone interact. energy: 1.875 local terms energy: -676.980718 where: bonds (distance) C4'-P energy: -139.033 bonds (distance) P-C4' energy: -149.475 flat angles C4'-P-C4' energy: -154.290 flat angles P-C4'-P energy: -77.839 tors. eta vs tors. theta energy: -156.343 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -2000.910415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.910415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.232138 (E_RNA) where: Base-Base interactions energy: -1330.445 where: short stacking energy: -554.601 Base-Backbone interact. energy: 5.534 local terms energy: -678.321063 where: bonds (distance) C4'-P energy: -145.530 bonds (distance) P-C4' energy: -136.984 flat angles C4'-P-C4' energy: -155.943 flat angles P-C4'-P energy: -95.503 tors. eta vs tors. theta energy: -144.362 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1932.893697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.893697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.941793 (E_RNA) where: Base-Base interactions energy: -1315.871 where: short stacking energy: -547.058 Base-Backbone interact. energy: -3.883 local terms energy: -616.187934 where: bonds (distance) C4'-P energy: -116.910 bonds (distance) P-C4' energy: -131.394 flat angles C4'-P-C4' energy: -145.689 flat angles P-C4'-P energy: -75.228 tors. eta vs tors. theta energy: -146.967 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1849.740720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.740720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.625994 (E_RNA) where: Base-Base interactions energy: -1263.326 where: short stacking energy: -515.217 Base-Backbone interact. energy: 3.738 local terms energy: -592.037828 where: bonds (distance) C4'-P energy: -123.304 bonds (distance) P-C4' energy: -112.944 flat angles C4'-P-C4' energy: -156.266 flat angles P-C4'-P energy: -65.950 tors. eta vs tors. theta energy: -133.574 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2948.775768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.775768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.543223 (E_RNA) where: Base-Base interactions energy: -2039.187 where: short stacking energy: -855.731 Base-Backbone interact. energy: -0.160 local terms energy: -911.196146 where: bonds (distance) C4'-P energy: -171.368 bonds (distance) P-C4' energy: -170.156 flat angles C4'-P-C4' energy: -193.122 flat angles P-C4'-P energy: -122.479 tors. eta vs tors. theta energy: -254.072 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2811.687029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.687029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.808673 (E_RNA) where: Base-Base interactions energy: -1959.845 where: short stacking energy: -807.824 Base-Backbone interact. energy: -0.548 local terms energy: -853.415681 where: bonds (distance) C4'-P energy: -152.702 bonds (distance) P-C4' energy: -147.720 flat angles C4'-P-C4' energy: -187.904 flat angles P-C4'-P energy: -120.627 tors. eta vs tors. theta energy: -244.462 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2712.334028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.334028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.300689 (E_RNA) where: Base-Base interactions energy: -1888.757 where: short stacking energy: -800.856 Base-Backbone interact. energy: -0.725 local terms energy: -824.819332 where: bonds (distance) C4'-P energy: -152.662 bonds (distance) P-C4' energy: -149.661 flat angles C4'-P-C4' energy: -171.264 flat angles P-C4'-P energy: -104.683 tors. eta vs tors. theta energy: -246.550 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2574.862265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.862265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.762489 (E_RNA) where: Base-Base interactions energy: -1778.103 where: short stacking energy: -711.567 Base-Backbone interact. energy: -1.666 local terms energy: -796.992625 where: bonds (distance) C4'-P energy: -159.216 bonds (distance) P-C4' energy: -147.803 flat angles C4'-P-C4' energy: -172.904 flat angles P-C4'-P energy: -101.588 tors. eta vs tors. theta energy: -215.482 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2327.011446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.011446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.300470 (E_RNA) where: Base-Base interactions energy: -1585.421 where: short stacking energy: -650.811 Base-Backbone interact. energy: 0.876 local terms energy: -743.755466 where: bonds (distance) C4'-P energy: -141.753 bonds (distance) P-C4' energy: -150.339 flat angles C4'-P-C4' energy: -165.127 flat angles P-C4'-P energy: -105.261 tors. eta vs tors. theta energy: -181.275 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2257.459319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.459319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.381770 (E_RNA) where: Base-Base interactions energy: -1519.302 where: short stacking energy: -641.172 Base-Backbone interact. energy: 0.696 local terms energy: -740.775940 where: bonds (distance) C4'-P energy: -147.925 bonds (distance) P-C4' energy: -154.534 flat angles C4'-P-C4' energy: -166.301 flat angles P-C4'-P energy: -99.390 tors. eta vs tors. theta energy: -172.626 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2101.796426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.796426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.489626 (E_RNA) where: Base-Base interactions energy: -1436.318 where: short stacking energy: -614.662 Base-Backbone interact. energy: 0.264 local terms energy: -668.435475 where: bonds (distance) C4'-P energy: -119.848 bonds (distance) P-C4' energy: -137.800 flat angles C4'-P-C4' energy: -154.328 flat angles P-C4'-P energy: -80.999 tors. eta vs tors. theta energy: -175.461 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1982.889242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.889242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.041308 (E_RNA) where: Base-Base interactions energy: -1326.158 where: short stacking energy: -557.742 Base-Backbone interact. energy: 2.753 local terms energy: -662.636297 where: bonds (distance) C4'-P energy: -136.134 bonds (distance) P-C4' energy: -138.488 flat angles C4'-P-C4' energy: -138.614 flat angles P-C4'-P energy: -101.570 tors. eta vs tors. theta energy: -147.829 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1987.613434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.613434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.709162 (E_RNA) where: Base-Base interactions energy: -1348.776 where: short stacking energy: -561.072 Base-Backbone interact. energy: 2.392 local terms energy: -643.324995 where: bonds (distance) C4'-P energy: -127.796 bonds (distance) P-C4' energy: -140.914 flat angles C4'-P-C4' energy: -141.017 flat angles P-C4'-P energy: -93.565 tors. eta vs tors. theta energy: -140.032 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1873.834279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.834279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.292462 (E_RNA) where: Base-Base interactions energy: -1258.814 where: short stacking energy: -534.470 Base-Backbone interact. energy: 5.027 local terms energy: -624.505535 where: bonds (distance) C4'-P energy: -130.525 bonds (distance) P-C4' energy: -131.685 flat angles C4'-P-C4' energy: -140.928 flat angles P-C4'-P energy: -86.285 tors. eta vs tors. theta energy: -135.082 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2927.696809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.696809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.676567 (E_RNA) where: Base-Base interactions energy: -2030.133 where: short stacking energy: -839.935 Base-Backbone interact. energy: -1.412 local terms energy: -898.131368 where: bonds (distance) C4'-P energy: -161.596 bonds (distance) P-C4' energy: -175.337 flat angles C4'-P-C4' energy: -194.840 flat angles P-C4'-P energy: -123.220 tors. eta vs tors. theta energy: -243.139 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2812.543747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.543747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.261234 (E_RNA) where: Base-Base interactions energy: -1955.339 where: short stacking energy: -802.254 Base-Backbone interact. energy: -4.841 local terms energy: -856.081492 where: bonds (distance) C4'-P energy: -156.160 bonds (distance) P-C4' energy: -168.161 flat angles C4'-P-C4' energy: -181.648 flat angles P-C4'-P energy: -111.101 tors. eta vs tors. theta energy: -239.011 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: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2695.109968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.109968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.758730 (E_RNA) where: Base-Base interactions energy: -1834.755 where: short stacking energy: -779.453 Base-Backbone interact. energy: -2.173 local terms energy: -859.830368 where: bonds (distance) C4'-P energy: -175.463 bonds (distance) P-C4' energy: -165.905 flat angles C4'-P-C4' energy: -173.971 flat angles P-C4'-P energy: -109.485 tors. eta vs tors. theta energy: -235.007 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2590.972385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.972385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.984470 (E_RNA) where: Base-Base interactions energy: -1796.164 where: short stacking energy: -757.797 Base-Backbone interact. energy: -2.055 local terms energy: -794.765039 where: bonds (distance) C4'-P energy: -148.942 bonds (distance) P-C4' energy: -138.209 flat angles C4'-P-C4' energy: -180.897 flat angles P-C4'-P energy: -106.675 tors. eta vs tors. theta energy: -220.042 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -2401.497937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.497937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.554749 (E_RNA) where: Base-Base interactions energy: -1662.182 where: short stacking energy: -696.190 Base-Backbone interact. energy: -2.718 local terms energy: -738.654615 where: bonds (distance) C4'-P energy: -148.144 bonds (distance) P-C4' energy: -136.543 flat angles C4'-P-C4' energy: -157.408 flat angles P-C4'-P energy: -104.514 tors. eta vs tors. theta energy: -192.045 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2254.090356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.090356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.586039 (E_RNA) where: Base-Base interactions energy: -1540.574 where: short stacking energy: -653.336 Base-Backbone interact. energy: 2.477 local terms energy: -717.489012 where: bonds (distance) C4'-P energy: -150.052 bonds (distance) P-C4' energy: -133.308 flat angles C4'-P-C4' energy: -147.891 flat angles P-C4'-P energy: -102.674 tors. eta vs tors. theta energy: -183.563 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -2143.788566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.788566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.071933 (E_RNA) where: Base-Base interactions energy: -1446.180 where: short stacking energy: -629.630 Base-Backbone interact. energy: -1.969 local terms energy: -698.923165 where: bonds (distance) C4'-P energy: -140.462 bonds (distance) P-C4' energy: -136.364 flat angles C4'-P-C4' energy: -155.804 flat angles P-C4'-P energy: -88.330 tors. eta vs tors. theta energy: -177.963 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: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -2045.124410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.124410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.699227 (E_RNA) where: Base-Base interactions energy: -1373.938 where: short stacking energy: -582.870 Base-Backbone interact. energy: 0.218 local terms energy: -672.979377 where: bonds (distance) C4'-P energy: -141.400 bonds (distance) P-C4' energy: -132.374 flat angles C4'-P-C4' energy: -144.618 flat angles P-C4'-P energy: -103.588 tors. eta vs tors. theta energy: -151.000 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1976.981111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.981111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.939890 (E_RNA) where: Base-Base interactions energy: -1331.597 where: short stacking energy: -577.186 Base-Backbone interact. energy: -2.710 local terms energy: -645.632937 where: bonds (distance) C4'-P energy: -124.986 bonds (distance) P-C4' energy: -161.852 flat angles C4'-P-C4' energy: -116.096 flat angles P-C4'-P energy: -99.650 tors. eta vs tors. theta energy: -143.050 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1879.290162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.290162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.291188 (E_RNA) where: Base-Base interactions energy: -1298.097 where: short stacking energy: -548.037 Base-Backbone interact. energy: -4.253 local terms energy: -579.941158 where: bonds (distance) C4'-P energy: -106.970 bonds (distance) P-C4' energy: -124.704 flat angles C4'-P-C4' energy: -136.829 flat angles P-C4'-P energy: -76.053 tors. eta vs tors. theta energy: -135.385 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2926.329984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.329984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.732763 (E_RNA) where: Base-Base interactions energy: -2062.212 where: short stacking energy: -863.475 Base-Backbone interact. energy: -0.647 local terms energy: -864.873879 where: bonds (distance) C4'-P energy: -145.645 bonds (distance) P-C4' energy: -153.636 flat angles C4'-P-C4' energy: -184.975 flat angles P-C4'-P energy: -120.740 tors. eta vs tors. theta energy: -259.877 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2800.350580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.350580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.977249 (E_RNA) where: Base-Base interactions energy: -1896.054 where: short stacking energy: -813.231 Base-Backbone interact. energy: -2.664 local terms energy: -904.259294 where: bonds (distance) C4'-P energy: -152.981 bonds (distance) P-C4' energy: -169.646 flat angles C4'-P-C4' energy: -193.735 flat angles P-C4'-P energy: -131.806 tors. eta vs tors. theta energy: -256.091 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2691.662928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.662928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.184135 (E_RNA) where: Base-Base interactions energy: -1872.360 where: short stacking energy: -788.400 Base-Backbone interact. energy: -2.321 local terms energy: -818.503231 where: bonds (distance) C4'-P energy: -148.757 bonds (distance) P-C4' energy: -148.018 flat angles C4'-P-C4' energy: -175.768 flat angles P-C4'-P energy: -111.495 tors. eta vs tors. theta energy: -234.465 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2608.496981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.496981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.916795 (E_RNA) where: Base-Base interactions energy: -1824.362 where: short stacking energy: -744.023 Base-Backbone interact. energy: 0.127 local terms energy: -787.681744 where: bonds (distance) C4'-P energy: -133.944 bonds (distance) P-C4' energy: -150.750 flat angles C4'-P-C4' energy: -158.932 flat angles P-C4'-P energy: -113.095 tors. eta vs tors. theta energy: -230.961 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2351.337604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.337604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.580699 (E_RNA) where: Base-Base interactions energy: -1630.854 where: short stacking energy: -680.871 Base-Backbone interact. energy: -0.813 local terms energy: -721.913311 where: bonds (distance) C4'-P energy: -134.574 bonds (distance) P-C4' energy: -140.996 flat angles C4'-P-C4' energy: -167.646 flat angles P-C4'-P energy: -90.168 tors. eta vs tors. theta energy: -188.530 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: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -2232.786788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.786788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.181227 (E_RNA) where: Base-Base interactions energy: -1509.069 where: short stacking energy: -663.444 Base-Backbone interact. energy: 4.836 local terms energy: -730.947593 where: bonds (distance) C4'-P energy: -129.841 bonds (distance) P-C4' energy: -142.759 flat angles C4'-P-C4' energy: -175.668 flat angles P-C4'-P energy: -96.792 tors. eta vs tors. theta energy: -185.888 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -2149.935049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.935049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.039362 (E_RNA) where: Base-Base interactions energy: -1453.780 where: short stacking energy: -624.753 Base-Backbone interact. energy: -3.277 local terms energy: -695.982584 where: bonds (distance) C4'-P energy: -118.886 bonds (distance) P-C4' energy: -136.641 flat angles C4'-P-C4' energy: -164.080 flat angles P-C4'-P energy: -112.013 tors. eta vs tors. theta energy: -164.363 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -2029.889021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.889021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.583631 (E_RNA) where: Base-Base interactions energy: -1386.947 where: short stacking energy: -554.839 Base-Backbone interact. energy: 2.533 local terms energy: -648.169089 where: bonds (distance) C4'-P energy: -108.872 bonds (distance) P-C4' energy: -147.388 flat angles C4'-P-C4' energy: -135.565 flat angles P-C4'-P energy: -104.157 tors. eta vs tors. theta energy: -152.188 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1987.665811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.665811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.690364 (E_RNA) where: Base-Base interactions energy: -1357.147 where: short stacking energy: -577.594 Base-Backbone interact. energy: -2.030 local terms energy: -631.513569 where: bonds (distance) C4'-P energy: -118.838 bonds (distance) P-C4' energy: -135.418 flat angles C4'-P-C4' energy: -131.197 flat angles P-C4'-P energy: -90.889 tors. eta vs tors. theta energy: -155.172 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: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1867.915590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.915590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.764812 (E_RNA) where: Base-Base interactions energy: -1260.368 where: short stacking energy: -511.950 Base-Backbone interact. energy: -1.563 local terms energy: -608.834115 where: bonds (distance) C4'-P energy: -135.559 bonds (distance) P-C4' energy: -121.141 flat angles C4'-P-C4' energy: -131.564 flat angles P-C4'-P energy: -91.053 tors. eta vs tors. theta energy: -129.517 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2909.391325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.391325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.060920 (E_RNA) where: Base-Base interactions energy: -2017.748 where: short stacking energy: -873.541 Base-Backbone interact. energy: -4.945 local terms energy: -888.367603 where: bonds (distance) C4'-P energy: -166.753 bonds (distance) P-C4' energy: -148.004 flat angles C4'-P-C4' energy: -189.719 flat angles P-C4'-P energy: -119.335 tors. eta vs tors. theta energy: -264.556 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2816.600206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.600206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.974169 (E_RNA) where: Base-Base interactions energy: -1963.163 where: short stacking energy: -839.450 Base-Backbone interact. energy: 6.023 local terms energy: -861.835001 where: bonds (distance) C4'-P energy: -140.728 bonds (distance) P-C4' energy: -145.843 flat angles C4'-P-C4' energy: -197.962 flat angles P-C4'-P energy: -128.914 tors. eta vs tors. theta energy: -248.388 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2700.883907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.883907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.788292 (E_RNA) where: Base-Base interactions energy: -1868.793 where: short stacking energy: -773.209 Base-Backbone interact. energy: -4.619 local terms energy: -828.376731 where: bonds (distance) C4'-P energy: -158.937 bonds (distance) P-C4' energy: -150.359 flat angles C4'-P-C4' energy: -158.231 flat angles P-C4'-P energy: -125.526 tors. eta vs tors. theta energy: -235.324 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2650.173252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.173252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.673108 (E_RNA) where: Base-Base interactions energy: -1836.933 where: short stacking energy: -763.959 Base-Backbone interact. energy: -3.830 local terms energy: -811.910884 where: bonds (distance) C4'-P energy: -147.838 bonds (distance) P-C4' energy: -142.758 flat angles C4'-P-C4' energy: -170.859 flat angles P-C4'-P energy: -120.041 tors. eta vs tors. theta energy: -230.415 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2377.109907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.109907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.117788 (E_RNA) where: Base-Base interactions energy: -1603.771 where: short stacking energy: -666.506 Base-Backbone interact. energy: -1.372 local terms energy: -774.975656 where: bonds (distance) C4'-P energy: -154.894 bonds (distance) P-C4' energy: -143.243 flat angles C4'-P-C4' energy: -181.419 flat angles P-C4'-P energy: -108.856 tors. eta vs tors. theta energy: -186.564 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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2262.657976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.657976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.959023 (E_RNA) where: Base-Base interactions energy: -1552.038 where: short stacking energy: -658.453 Base-Backbone interact. energy: -3.728 local terms energy: -709.193788 where: bonds (distance) C4'-P energy: -143.476 bonds (distance) P-C4' energy: -146.491 flat angles C4'-P-C4' energy: -146.103 flat angles P-C4'-P energy: -87.280 tors. eta vs tors. theta energy: -185.844 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -2147.490574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.490574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.865952 (E_RNA) where: Base-Base interactions energy: -1466.267 where: short stacking energy: -614.767 Base-Backbone interact. energy: -2.236 local terms energy: -681.363107 where: bonds (distance) C4'-P energy: -149.251 bonds (distance) P-C4' energy: -131.857 flat angles C4'-P-C4' energy: -145.617 flat angles P-C4'-P energy: -84.422 tors. eta vs tors. theta energy: -170.217 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -2039.499765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.499765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.175936 (E_RNA) where: Base-Base interactions energy: -1369.998 where: short stacking energy: -583.002 Base-Backbone interact. energy: 1.870 local terms energy: -673.047507 where: bonds (distance) C4'-P energy: -136.100 bonds (distance) P-C4' energy: -132.792 flat angles C4'-P-C4' energy: -144.189 flat angles P-C4'-P energy: -105.882 tors. eta vs tors. theta energy: -154.084 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: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1985.666173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.666173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.205716 (E_RNA) where: Base-Base interactions energy: -1341.911 where: short stacking energy: -575.949 Base-Backbone interact. energy: -0.781 local terms energy: -646.514208 where: bonds (distance) C4'-P energy: -141.439 bonds (distance) P-C4' energy: -131.422 flat angles C4'-P-C4' energy: -132.208 flat angles P-C4'-P energy: -89.567 tors. eta vs tors. theta energy: -151.879 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: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1853.027207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.027207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.961444 (E_RNA) where: Base-Base interactions energy: -1277.916 where: short stacking energy: -517.549 Base-Backbone interact. energy: -2.732 local terms energy: -575.313453 where: bonds (distance) C4'-P energy: -121.401 bonds (distance) P-C4' energy: -119.220 flat angles C4'-P-C4' energy: -129.826 flat angles P-C4'-P energy: -85.564 tors. eta vs tors. theta energy: -119.302 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2901.944463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.944463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.375758 (E_RNA) where: Base-Base interactions energy: -2036.188 where: short stacking energy: -834.144 Base-Backbone interact. energy: 2.066 local terms energy: -871.253935 where: bonds (distance) C4'-P energy: -166.138 bonds (distance) P-C4' energy: -157.504 flat angles C4'-P-C4' energy: -176.230 flat angles P-C4'-P energy: -120.430 tors. eta vs tors. theta energy: -250.952 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2795.936355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.936355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.967490 (E_RNA) where: Base-Base interactions energy: -1951.099 where: short stacking energy: -821.931 Base-Backbone interact. energy: 0.145 local terms energy: -847.013049 where: bonds (distance) C4'-P energy: -159.092 bonds (distance) P-C4' energy: -149.438 flat angles C4'-P-C4' energy: -180.604 flat angles P-C4'-P energy: -120.557 tors. eta vs tors. theta energy: -237.322 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2697.248820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.248820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.578163 (E_RNA) where: Base-Base interactions energy: -1896.499 where: short stacking energy: -799.102 Base-Backbone interact. energy: -2.914 local terms energy: -799.164629 where: bonds (distance) C4'-P energy: -143.153 bonds (distance) P-C4' energy: -148.024 flat angles C4'-P-C4' energy: -170.648 flat angles P-C4'-P energy: -106.082 tors. eta vs tors. theta energy: -231.258 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2610.127961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.127961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.915778 (E_RNA) where: Base-Base interactions energy: -1805.614 where: short stacking energy: -762.386 Base-Backbone interact. energy: -2.977 local terms energy: -803.324729 where: bonds (distance) C4'-P energy: -146.163 bonds (distance) P-C4' energy: -138.710 flat angles C4'-P-C4' energy: -171.532 flat angles P-C4'-P energy: -123.046 tors. eta vs tors. theta energy: -223.873 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2342.494959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.494959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.926847 (E_RNA) where: Base-Base interactions energy: -1649.808 where: short stacking energy: -691.355 Base-Backbone interact. energy: 2.395 local terms energy: -696.513427 where: bonds (distance) C4'-P energy: -143.760 bonds (distance) P-C4' energy: -131.718 flat angles C4'-P-C4' energy: -144.266 flat angles P-C4'-P energy: -93.439 tors. eta vs tors. theta energy: -183.331 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -2281.847428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.847428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.452683 (E_RNA) where: Base-Base interactions energy: -1569.462 where: short stacking energy: -652.503 Base-Backbone interact. energy: -0.637 local terms energy: -713.353721 where: bonds (distance) C4'-P energy: -139.557 bonds (distance) P-C4' energy: -139.499 flat angles C4'-P-C4' energy: -163.785 flat angles P-C4'-P energy: -87.806 tors. eta vs tors. theta energy: -182.707 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -2117.117674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.117674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.797927 (E_RNA) where: Base-Base interactions energy: -1454.475 where: short stacking energy: -623.111 Base-Backbone interact. energy: 2.456 local terms energy: -666.779282 where: bonds (distance) C4'-P energy: -112.752 bonds (distance) P-C4' energy: -117.025 flat angles C4'-P-C4' energy: -164.180 flat angles P-C4'-P energy: -94.967 tors. eta vs tors. theta energy: -177.855 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -2017.224543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.224543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.204338 (E_RNA) where: Base-Base interactions energy: -1350.579 where: short stacking energy: -559.463 Base-Backbone interact. energy: 3.227 local terms energy: -673.852426 where: bonds (distance) C4'-P energy: -127.604 bonds (distance) P-C4' energy: -148.072 flat angles C4'-P-C4' energy: -139.322 flat angles P-C4'-P energy: -107.257 tors. eta vs tors. theta energy: -151.598 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1914.283401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.283401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.476706 (E_RNA) where: Base-Base interactions energy: -1278.183 where: short stacking energy: -538.979 Base-Backbone interact. energy: 0.418 local terms energy: -640.712113 where: bonds (distance) C4'-P energy: -124.928 bonds (distance) P-C4' energy: -132.344 flat angles C4'-P-C4' energy: -144.422 flat angles P-C4'-P energy: -97.767 tors. eta vs tors. theta energy: -141.251 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1845.389050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.389050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.054696 (E_RNA) where: Base-Base interactions energy: -1279.877 where: short stacking energy: -521.986 Base-Backbone interact. energy: -3.483 local terms energy: -565.695328 where: bonds (distance) C4'-P energy: -128.737 bonds (distance) P-C4' energy: -120.776 flat angles C4'-P-C4' energy: -133.909 flat angles P-C4'-P energy: -59.507 tors. eta vs tors. theta energy: -122.766 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: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2946.797585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.797585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.057775 (E_RNA) where: Base-Base interactions energy: -2025.081 where: short stacking energy: -864.802 Base-Backbone interact. energy: -4.180 local terms energy: -920.796670 where: bonds (distance) C4'-P energy: -172.384 bonds (distance) P-C4' energy: -174.356 flat angles C4'-P-C4' energy: -191.633 flat angles P-C4'-P energy: -128.353 tors. eta vs tors. theta energy: -254.072 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2824.942039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.942039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.681269 (E_RNA) where: Base-Base interactions energy: -1968.533 where: short stacking energy: -808.651 Base-Backbone interact. energy: -3.723 local terms energy: -854.425588 where: bonds (distance) C4'-P energy: -126.984 bonds (distance) P-C4' energy: -155.646 flat angles C4'-P-C4' energy: -187.729 flat angles P-C4'-P energy: -140.770 tors. eta vs tors. theta energy: -243.297 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2665.819063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.819063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.175143 (E_RNA) where: Base-Base interactions energy: -1866.416 where: short stacking energy: -777.687 Base-Backbone interact. energy: -0.535 local terms energy: -801.224465 where: bonds (distance) C4'-P energy: -160.879 bonds (distance) P-C4' energy: -152.125 flat angles C4'-P-C4' energy: -176.156 flat angles P-C4'-P energy: -93.459 tors. eta vs tors. theta energy: -218.606 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2600.097909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.097909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.428115 (E_RNA) where: Base-Base interactions energy: -1799.988 where: short stacking energy: -762.247 Base-Backbone interact. energy: 4.350 local terms energy: -805.790166 where: bonds (distance) C4'-P energy: -145.223 bonds (distance) P-C4' energy: -145.241 flat angles C4'-P-C4' energy: -182.560 flat angles P-C4'-P energy: -120.331 tors. eta vs tors. theta energy: -212.435 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: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2369.758045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.758045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.953271 (E_RNA) where: Base-Base interactions energy: -1595.498 where: short stacking energy: -686.516 Base-Backbone interact. energy: -0.726 local terms energy: -776.729374 where: bonds (distance) C4'-P energy: -139.847 bonds (distance) P-C4' energy: -142.274 flat angles C4'-P-C4' energy: -166.986 flat angles P-C4'-P energy: -121.356 tors. eta vs tors. theta energy: -206.266 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2279.149083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.149083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.029731 (E_RNA) where: Base-Base interactions energy: -1543.092 where: short stacking energy: -679.529 Base-Backbone interact. energy: -0.386 local terms energy: -739.550977 where: bonds (distance) C4'-P energy: -138.700 bonds (distance) P-C4' energy: -145.166 flat angles C4'-P-C4' energy: -169.645 flat angles P-C4'-P energy: -93.597 tors. eta vs tors. theta energy: -192.443 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: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -2075.939310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.939310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.208854 (E_RNA) where: Base-Base interactions energy: -1389.330 where: short stacking energy: -599.541 Base-Backbone interact. energy: 0.338 local terms energy: -689.216925 where: bonds (distance) C4'-P energy: -135.427 bonds (distance) P-C4' energy: -138.358 flat angles C4'-P-C4' energy: -154.882 flat angles P-C4'-P energy: -105.775 tors. eta vs tors. theta energy: -154.775 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -2057.931652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.931652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.764417 (E_RNA) where: Base-Base interactions energy: -1404.251 where: short stacking energy: -620.067 Base-Backbone interact. energy: 1.524 local terms energy: -657.037161 where: bonds (distance) C4'-P energy: -125.937 bonds (distance) P-C4' energy: -137.316 flat angles C4'-P-C4' energy: -143.314 flat angles P-C4'-P energy: -94.020 tors. eta vs tors. theta energy: -156.451 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1982.605382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.605382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.759694 (E_RNA) where: Base-Base interactions energy: -1379.618 where: short stacking energy: -581.673 Base-Backbone interact. energy: 2.809 local terms energy: -608.950100 where: bonds (distance) C4'-P energy: -127.637 bonds (distance) P-C4' energy: -122.398 flat angles C4'-P-C4' energy: -135.785 flat angles P-C4'-P energy: -75.807 tors. eta vs tors. theta energy: -147.324 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1880.952851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.952851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.295883 (E_RNA) where: Base-Base interactions energy: -1284.784 where: short stacking energy: -541.865 Base-Backbone interact. energy: -0.676 local terms energy: -598.836098 where: bonds (distance) C4'-P energy: -107.904 bonds (distance) P-C4' energy: -123.809 flat angles C4'-P-C4' energy: -150.143 flat angles P-C4'-P energy: -80.665 tors. eta vs tors. theta energy: -136.314 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2946.090360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.090360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.810876 (E_RNA) where: Base-Base interactions energy: -2051.480 where: short stacking energy: -843.930 Base-Backbone interact. energy: -8.711 local terms energy: -888.620582 where: bonds (distance) C4'-P energy: -164.916 bonds (distance) P-C4' energy: -174.474 flat angles C4'-P-C4' energy: -177.183 flat angles P-C4'-P energy: -114.765 tors. eta vs tors. theta energy: -257.282 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2810.990518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.990518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.543730 (E_RNA) where: Base-Base interactions energy: -1935.597 where: short stacking energy: -812.317 Base-Backbone interact. energy: -1.913 local terms energy: -875.033276 where: bonds (distance) C4'-P energy: -157.465 bonds (distance) P-C4' energy: -169.249 flat angles C4'-P-C4' energy: -181.907 flat angles P-C4'-P energy: -120.825 tors. eta vs tors. theta energy: -245.588 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2688.305228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.305228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.534519 (E_RNA) where: Base-Base interactions energy: -1831.808 where: short stacking energy: -787.577 Base-Backbone interact. energy: -0.710 local terms energy: -858.016227 where: bonds (distance) C4'-P energy: -148.904 bonds (distance) P-C4' energy: -155.555 flat angles C4'-P-C4' energy: -189.614 flat angles P-C4'-P energy: -121.511 tors. eta vs tors. theta energy: -242.432 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2572.082331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.082331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.893469 (E_RNA) where: Base-Base interactions energy: -1784.148 where: short stacking energy: -738.675 Base-Backbone interact. energy: 1.445 local terms energy: -790.189774 where: bonds (distance) C4'-P energy: -132.622 bonds (distance) P-C4' energy: -160.584 flat angles C4'-P-C4' energy: -171.816 flat angles P-C4'-P energy: -112.337 tors. eta vs tors. theta energy: -212.831 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2409.437124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.437124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.968240 (E_RNA) where: Base-Base interactions energy: -1645.970 where: short stacking energy: -710.307 Base-Backbone interact. energy: 1.950 local terms energy: -766.948034 where: bonds (distance) C4'-P energy: -135.380 bonds (distance) P-C4' energy: -153.814 flat angles C4'-P-C4' energy: -173.393 flat angles P-C4'-P energy: -100.456 tors. eta vs tors. theta energy: -203.906 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2308.178394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.178394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.732794 (E_RNA) where: Base-Base interactions energy: -1607.371 where: short stacking energy: -646.778 Base-Backbone interact. energy: 2.480 local terms energy: -704.842309 where: bonds (distance) C4'-P energy: -130.314 bonds (distance) P-C4' energy: -139.130 flat angles C4'-P-C4' energy: -148.212 flat angles P-C4'-P energy: -101.165 tors. eta vs tors. theta energy: -186.022 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: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -2113.073555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.073555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.313936 (E_RNA) where: Base-Base interactions energy: -1436.618 where: short stacking energy: -614.452 Base-Backbone interact. energy: -2.924 local terms energy: -676.771902 where: bonds (distance) C4'-P energy: -125.637 bonds (distance) P-C4' energy: -136.656 flat angles C4'-P-C4' energy: -150.411 flat angles P-C4'-P energy: -93.733 tors. eta vs tors. theta energy: -170.335 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: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -2055.002693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.002693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.846638 (E_RNA) where: Base-Base interactions energy: -1384.720 where: short stacking energy: -580.914 Base-Backbone interact. energy: -4.213 local terms energy: -668.913400 where: bonds (distance) C4'-P energy: -136.229 bonds (distance) P-C4' energy: -137.180 flat angles C4'-P-C4' energy: -147.548 flat angles P-C4'-P energy: -91.256 tors. eta vs tors. theta energy: -156.700 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1901.820041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.820041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.670804 (E_RNA) where: Base-Base interactions energy: -1310.763 where: short stacking energy: -553.178 Base-Backbone interact. energy: 3.589 local terms energy: -599.497026 where: bonds (distance) C4'-P energy: -123.071 bonds (distance) P-C4' energy: -108.133 flat angles C4'-P-C4' energy: -133.716 flat angles P-C4'-P energy: -92.821 tors. eta vs tors. theta energy: -141.756 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: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1898.668335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.668335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.181046 (E_RNA) where: Base-Base interactions energy: -1298.609 where: short stacking energy: -530.958 Base-Backbone interact. energy: -3.499 local terms energy: -600.072594 where: bonds (distance) C4'-P energy: -133.058 bonds (distance) P-C4' energy: -111.866 flat angles C4'-P-C4' energy: -144.989 flat angles P-C4'-P energy: -78.573 tors. eta vs tors. theta energy: -131.586 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: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2935.108442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.108442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.668765 (E_RNA) where: Base-Base interactions energy: -2068.471 where: short stacking energy: -867.586 Base-Backbone interact. energy: -6.821 local terms energy: -862.376601 where: bonds (distance) C4'-P energy: -151.289 bonds (distance) P-C4' energy: -146.717 flat angles C4'-P-C4' energy: -196.442 flat angles P-C4'-P energy: -117.221 tors. eta vs tors. theta energy: -250.708 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2815.548975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.548975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.619861 (E_RNA) where: Base-Base interactions energy: -1919.986 where: short stacking energy: -803.199 Base-Backbone interact. energy: 0.078 local terms energy: -896.712304 where: bonds (distance) C4'-P energy: -171.203 bonds (distance) P-C4' energy: -170.282 flat angles C4'-P-C4' energy: -184.527 flat angles P-C4'-P energy: -141.377 tors. eta vs tors. theta energy: -229.324 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2705.307422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.307422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.540436 (E_RNA) where: Base-Base interactions energy: -1870.403 where: short stacking energy: -777.542 Base-Backbone interact. energy: 0.301 local terms energy: -836.438649 where: bonds (distance) C4'-P energy: -153.799 bonds (distance) P-C4' energy: -160.222 flat angles C4'-P-C4' energy: -183.481 flat angles P-C4'-P energy: -122.815 tors. eta vs tors. theta energy: -216.121 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: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2595.215892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.215892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.836403 (E_RNA) where: Base-Base interactions energy: -1818.369 where: short stacking energy: -759.586 Base-Backbone interact. energy: -0.395 local terms energy: -778.071778 where: bonds (distance) C4'-P energy: -140.900 bonds (distance) P-C4' energy: -142.331 flat angles C4'-P-C4' energy: -180.165 flat angles P-C4'-P energy: -103.230 tors. eta vs tors. theta energy: -211.447 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2437.544072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.544072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.945731 (E_RNA) where: Base-Base interactions energy: -1681.937 where: short stacking energy: -726.268 Base-Backbone interact. energy: 0.069 local terms energy: -758.077701 where: bonds (distance) C4'-P energy: -136.264 bonds (distance) P-C4' energy: -146.482 flat angles C4'-P-C4' energy: -165.215 flat angles P-C4'-P energy: -97.701 tors. eta vs tors. theta energy: -212.416 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2330.996792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.996792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.728525 (E_RNA) where: Base-Base interactions energy: -1569.670 where: short stacking energy: -665.671 Base-Backbone interact. energy: 3.596 local terms energy: -767.654423 where: bonds (distance) C4'-P energy: -144.505 bonds (distance) P-C4' energy: -141.458 flat angles C4'-P-C4' energy: -169.587 flat angles P-C4'-P energy: -109.676 tors. eta vs tors. theta energy: -202.430 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -2134.486285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.486285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.086407 (E_RNA) where: Base-Base interactions energy: -1417.157 where: short stacking energy: -613.883 Base-Backbone interact. energy: -2.763 local terms energy: -716.166794 where: bonds (distance) C4'-P energy: -143.554 bonds (distance) P-C4' energy: -153.454 flat angles C4'-P-C4' energy: -141.641 flat angles P-C4'-P energy: -109.037 tors. eta vs tors. theta energy: -168.481 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -2011.741139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.741139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.434220 (E_RNA) where: Base-Base interactions energy: -1378.634 where: short stacking energy: -579.389 Base-Backbone interact. energy: 5.520 local terms energy: -641.320491 where: bonds (distance) C4'-P energy: -112.807 bonds (distance) P-C4' energy: -127.846 flat angles C4'-P-C4' energy: -147.478 flat angles P-C4'-P energy: -104.954 tors. eta vs tors. theta energy: -148.235 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1914.632573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.632573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.274213 (E_RNA) where: Base-Base interactions energy: -1249.392 where: short stacking energy: -539.877 Base-Backbone interact. energy: -2.357 local terms energy: -668.525275 where: bonds (distance) C4'-P energy: -134.730 bonds (distance) P-C4' energy: -145.573 flat angles C4'-P-C4' energy: -147.615 flat angles P-C4'-P energy: -90.771 tors. eta vs tors. theta energy: -149.836 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1916.247665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.247665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.340111 (E_RNA) where: Base-Base interactions energy: -1292.327 where: short stacking energy: -549.328 Base-Backbone interact. energy: -2.543 local terms energy: -625.470020 where: bonds (distance) C4'-P energy: -150.744 bonds (distance) P-C4' energy: -133.124 flat angles C4'-P-C4' energy: -137.664 flat angles P-C4'-P energy: -68.160 tors. eta vs tors. theta energy: -135.778 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: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2943.737880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.737880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.990396 (E_RNA) where: Base-Base interactions energy: -2044.142 where: short stacking energy: -849.922 Base-Backbone interact. energy: -6.856 local terms energy: -895.992192 where: bonds (distance) C4'-P energy: -152.626 bonds (distance) P-C4' energy: -155.145 flat angles C4'-P-C4' energy: -200.263 flat angles P-C4'-P energy: -134.362 tors. eta vs tors. theta energy: -253.596 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2821.086106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.086106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.610026 (E_RNA) where: Base-Base interactions energy: -1943.238 where: short stacking energy: -833.992 Base-Backbone interact. energy: -3.582 local terms energy: -875.789697 where: bonds (distance) C4'-P energy: -160.041 bonds (distance) P-C4' energy: -164.371 flat angles C4'-P-C4' energy: -186.521 flat angles P-C4'-P energy: -122.771 tors. eta vs tors. theta energy: -242.086 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2680.738713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.738713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.560944 (E_RNA) where: Base-Base interactions energy: -1871.664 where: short stacking energy: -781.267 Base-Backbone interact. energy: -0.328 local terms energy: -809.568443 where: bonds (distance) C4'-P energy: -147.395 bonds (distance) P-C4' energy: -152.665 flat angles C4'-P-C4' energy: -175.314 flat angles P-C4'-P energy: -117.295 tors. eta vs tors. theta energy: -216.901 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2582.969685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.969685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.754872 (E_RNA) where: Base-Base interactions energy: -1780.057 where: short stacking energy: -744.127 Base-Backbone interact. energy: 0.639 local terms energy: -805.337227 where: bonds (distance) C4'-P energy: -146.990 bonds (distance) P-C4' energy: -142.246 flat angles C4'-P-C4' energy: -177.231 flat angles P-C4'-P energy: -114.441 tors. eta vs tors. theta energy: -224.429 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -2414.192981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.192981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.658924 (E_RNA) where: Base-Base interactions energy: -1645.492 where: short stacking energy: -698.468 Base-Backbone interact. energy: -1.244 local terms energy: -768.923742 where: bonds (distance) C4'-P energy: -137.875 bonds (distance) P-C4' energy: -158.774 flat angles C4'-P-C4' energy: -160.308 flat angles P-C4'-P energy: -115.181 tors. eta vs tors. theta energy: -196.785 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -2306.122633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.122633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.339299 (E_RNA) where: Base-Base interactions energy: -1554.859 where: short stacking energy: -662.809 Base-Backbone interact. energy: 0.511 local terms energy: -753.990978 where: bonds (distance) C4'-P energy: -138.516 bonds (distance) P-C4' energy: -158.154 flat angles C4'-P-C4' energy: -178.932 flat angles P-C4'-P energy: -104.733 tors. eta vs tors. theta energy: -173.656 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -2096.324527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.324527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.311530 (E_RNA) where: Base-Base interactions energy: -1416.466 where: short stacking energy: -613.117 Base-Backbone interact. energy: 1.773 local terms energy: -683.618504 where: bonds (distance) C4'-P energy: -135.696 bonds (distance) P-C4' energy: -132.914 flat angles C4'-P-C4' energy: -159.529 flat angles P-C4'-P energy: -101.680 tors. eta vs tors. theta energy: -153.800 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1975.242512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.242512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.842938 (E_RNA) where: Base-Base interactions energy: -1332.908 where: short stacking energy: -545.712 Base-Backbone interact. energy: -4.671 local terms energy: -641.263740 where: bonds (distance) C4'-P energy: -131.325 bonds (distance) P-C4' energy: -130.713 flat angles C4'-P-C4' energy: -157.073 flat angles P-C4'-P energy: -89.130 tors. eta vs tors. theta energy: -133.023 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1936.640647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.640647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.676940 (E_RNA) where: Base-Base interactions energy: -1312.247 where: short stacking energy: -552.232 Base-Backbone interact. energy: 2.124 local terms energy: -627.554384 where: bonds (distance) C4'-P energy: -141.501 bonds (distance) P-C4' energy: -133.819 flat angles C4'-P-C4' energy: -130.601 flat angles P-C4'-P energy: -89.142 tors. eta vs tors. theta energy: -132.491 Dist. restrs. and SS energy: 1.036 (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: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1893.690751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.690751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.516134 (E_RNA) where: Base-Base interactions energy: -1314.411 where: short stacking energy: -542.383 Base-Backbone interact. energy: -0.647 local terms energy: -581.458429 where: bonds (distance) C4'-P energy: -106.208 bonds (distance) P-C4' energy: -125.655 flat angles C4'-P-C4' energy: -146.842 flat angles P-C4'-P energy: -74.031 tors. eta vs tors. theta energy: -128.722 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: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2956.299272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.299272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.931925 (E_RNA) where: Base-Base interactions energy: -2068.843 where: short stacking energy: -834.126 Base-Backbone interact. energy: -4.047 local terms energy: -886.041955 where: bonds (distance) C4'-P energy: -146.292 bonds (distance) P-C4' energy: -166.587 flat angles C4'-P-C4' energy: -191.871 flat angles P-C4'-P energy: -123.171 tors. eta vs tors. theta energy: -258.120 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: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2839.255658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.255658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.105824 (E_RNA) where: Base-Base interactions energy: -1956.418 where: short stacking energy: -813.986 Base-Backbone interact. energy: -4.010 local terms energy: -880.678113 where: bonds (distance) C4'-P energy: -169.488 bonds (distance) P-C4' energy: -161.239 flat angles C4'-P-C4' energy: -180.075 flat angles P-C4'-P energy: -127.882 tors. eta vs tors. theta energy: -241.994 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2688.512760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.512760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.628890 (E_RNA) where: Base-Base interactions energy: -1868.051 where: short stacking energy: -775.300 Base-Backbone interact. energy: -2.299 local terms energy: -819.278521 where: bonds (distance) C4'-P energy: -165.840 bonds (distance) P-C4' energy: -130.201 flat angles C4'-P-C4' energy: -174.450 flat angles P-C4'-P energy: -115.681 tors. eta vs tors. theta energy: -233.107 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2590.505909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.505909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.303394 (E_RNA) where: Base-Base interactions energy: -1809.084 where: short stacking energy: -756.174 Base-Backbone interact. energy: -2.169 local terms energy: -781.051174 where: bonds (distance) C4'-P energy: -128.544 bonds (distance) P-C4' energy: -145.163 flat angles C4'-P-C4' energy: -181.339 flat angles P-C4'-P energy: -101.167 tors. eta vs tors. theta energy: -224.838 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2406.946245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.946245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.277428 (E_RNA) where: Base-Base interactions energy: -1671.311 where: short stacking energy: -710.524 Base-Backbone interact. energy: -5.874 local terms energy: -732.091631 where: bonds (distance) C4'-P energy: -129.253 bonds (distance) P-C4' energy: -145.260 flat angles C4'-P-C4' energy: -157.832 flat angles P-C4'-P energy: -112.684 tors. eta vs tors. theta energy: -187.063 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2280.860426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.860426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.251074 (E_RNA) where: Base-Base interactions energy: -1553.335 where: short stacking energy: -665.460 Base-Backbone interact. energy: 2.687 local terms energy: -732.603011 where: bonds (distance) C4'-P energy: -142.345 bonds (distance) P-C4' energy: -134.069 flat angles C4'-P-C4' energy: -157.660 flat angles P-C4'-P energy: -102.844 tors. eta vs tors. theta energy: -195.685 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -2082.659366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.659366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.615843 (E_RNA) where: Base-Base interactions energy: -1394.089 where: short stacking energy: -612.855 Base-Backbone interact. energy: -1.597 local terms energy: -688.929511 where: bonds (distance) C4'-P energy: -142.003 bonds (distance) P-C4' energy: -132.691 flat angles C4'-P-C4' energy: -143.876 flat angles P-C4'-P energy: -108.247 tors. eta vs tors. theta energy: -162.113 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: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1983.137105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.137105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.158498 (E_RNA) where: Base-Base interactions energy: -1338.988 where: short stacking energy: -561.286 Base-Backbone interact. energy: 7.287 local terms energy: -653.457484 where: bonds (distance) C4'-P energy: -143.097 bonds (distance) P-C4' energy: -123.003 flat angles C4'-P-C4' energy: -152.917 flat angles P-C4'-P energy: -85.340 tors. eta vs tors. theta energy: -149.101 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: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1935.666714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.666714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.799071 (E_RNA) where: Base-Base interactions energy: -1324.735 where: short stacking energy: -554.685 Base-Backbone interact. energy: -0.532 local terms energy: -614.532539 where: bonds (distance) C4'-P energy: -110.707 bonds (distance) P-C4' energy: -129.952 flat angles C4'-P-C4' energy: -159.585 flat angles P-C4'-P energy: -74.022 tors. eta vs tors. theta energy: -140.266 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: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1913.732535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.732535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.320071 (E_RNA) where: Base-Base interactions energy: -1326.355 where: short stacking energy: -554.690 Base-Backbone interact. energy: 3.011 local terms energy: -592.976109 where: bonds (distance) C4'-P energy: -130.556 bonds (distance) P-C4' energy: -113.338 flat angles C4'-P-C4' energy: -131.158 flat angles P-C4'-P energy: -87.496 tors. eta vs tors. theta energy: -130.428 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2946.917764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.917764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.907768 (E_RNA) where: Base-Base interactions energy: -2072.830 where: short stacking energy: -865.270 Base-Backbone interact. energy: 2.572 local terms energy: -878.649529 where: bonds (distance) C4'-P energy: -142.889 bonds (distance) P-C4' energy: -170.270 flat angles C4'-P-C4' energy: -198.174 flat angles P-C4'-P energy: -106.804 tors. eta vs tors. theta energy: -260.512 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2872.586245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.586245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.950527 (E_RNA) where: Base-Base interactions energy: -2003.073 where: short stacking energy: -839.121 Base-Backbone interact. energy: -0.558 local terms energy: -870.319561 where: bonds (distance) C4'-P energy: -145.498 bonds (distance) P-C4' energy: -176.024 flat angles C4'-P-C4' energy: -171.686 flat angles P-C4'-P energy: -131.354 tors. eta vs tors. theta energy: -245.758 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2667.866353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.866353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.245826 (E_RNA) where: Base-Base interactions energy: -1826.397 where: short stacking energy: -794.555 Base-Backbone interact. energy: 2.594 local terms energy: -845.443004 where: bonds (distance) C4'-P energy: -158.849 bonds (distance) P-C4' energy: -158.140 flat angles C4'-P-C4' energy: -173.148 flat angles P-C4'-P energy: -130.529 tors. eta vs tors. theta energy: -224.777 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2591.721336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.721336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.508126 (E_RNA) where: Base-Base interactions energy: -1804.392 where: short stacking energy: -774.083 Base-Backbone interact. energy: -1.142 local terms energy: -788.974616 where: bonds (distance) C4'-P energy: -150.885 bonds (distance) P-C4' energy: -133.377 flat angles C4'-P-C4' energy: -176.233 flat angles P-C4'-P energy: -118.358 tors. eta vs tors. theta energy: -210.122 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2413.949788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.949788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.864781 (E_RNA) where: Base-Base interactions energy: -1648.913 where: short stacking energy: -670.012 Base-Backbone interact. energy: 0.648 local terms energy: -767.598949 where: bonds (distance) C4'-P energy: -140.036 bonds (distance) P-C4' energy: -145.991 flat angles C4'-P-C4' energy: -182.824 flat angles P-C4'-P energy: -123.395 tors. eta vs tors. theta energy: -175.354 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -2281.955979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.955979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.307852 (E_RNA) where: Base-Base interactions energy: -1555.903 where: short stacking energy: -650.254 Base-Backbone interact. energy: 6.067 local terms energy: -734.472199 where: bonds (distance) C4'-P energy: -147.553 bonds (distance) P-C4' energy: -156.097 flat angles C4'-P-C4' energy: -163.830 flat angles P-C4'-P energy: -96.616 tors. eta vs tors. theta energy: -170.377 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -2062.426210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.426210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.894621 (E_RNA) where: Base-Base interactions energy: -1391.012 where: short stacking energy: -596.011 Base-Backbone interact. energy: 0.879 local terms energy: -673.761721 where: bonds (distance) C4'-P energy: -123.819 bonds (distance) P-C4' energy: -136.380 flat angles C4'-P-C4' energy: -168.601 flat angles P-C4'-P energy: -103.690 tors. eta vs tors. theta energy: -141.272 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1954.766884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.766884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.631530 (E_RNA) where: Base-Base interactions energy: -1301.853 where: short stacking energy: -546.082 Base-Backbone interact. energy: -4.599 local terms energy: -653.179646 where: bonds (distance) C4'-P energy: -141.303 bonds (distance) P-C4' energy: -145.584 flat angles C4'-P-C4' energy: -131.641 flat angles P-C4'-P energy: -98.407 tors. eta vs tors. theta energy: -136.245 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1967.814820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.814820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.117878 (E_RNA) where: Base-Base interactions energy: -1324.713 where: short stacking energy: -552.575 Base-Backbone interact. energy: 2.562 local terms energy: -647.966535 where: bonds (distance) C4'-P energy: -123.469 bonds (distance) P-C4' energy: -119.485 flat angles C4'-P-C4' energy: -167.944 flat angles P-C4'-P energy: -91.970 tors. eta vs tors. theta energy: -145.100 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: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1889.689694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.689694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.749714 (E_RNA) where: Base-Base interactions energy: -1263.973 where: short stacking energy: -546.375 Base-Backbone interact. energy: 0.743 local terms energy: -628.520492 where: bonds (distance) C4'-P energy: -114.401 bonds (distance) P-C4' energy: -121.673 flat angles C4'-P-C4' energy: -144.076 flat angles P-C4'-P energy: -90.228 tors. eta vs tors. theta energy: -158.143 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2955.846153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.846153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.682741 (E_RNA) where: Base-Base interactions energy: -2055.389 where: short stacking energy: -852.222 Base-Backbone interact. energy: -1.707 local terms energy: -901.586765 where: bonds (distance) C4'-P energy: -168.006 bonds (distance) P-C4' energy: -141.920 flat angles C4'-P-C4' energy: -193.830 flat angles P-C4'-P energy: -136.827 tors. eta vs tors. theta energy: -261.004 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2802.859986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.859986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.795662 (E_RNA) where: Base-Base interactions energy: -1939.981 where: short stacking energy: -819.151 Base-Backbone interact. energy: -1.577 local terms energy: -863.238089 where: bonds (distance) C4'-P energy: -144.428 bonds (distance) P-C4' energy: -170.879 flat angles C4'-P-C4' energy: -184.172 flat angles P-C4'-P energy: -131.361 tors. eta vs tors. theta energy: -232.398 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2658.988753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.988753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.552126 (E_RNA) where: Base-Base interactions energy: -1873.350 where: short stacking energy: -787.435 Base-Backbone interact. energy: -0.314 local terms energy: -787.888474 where: bonds (distance) C4'-P energy: -132.586 bonds (distance) P-C4' energy: -148.323 flat angles C4'-P-C4' energy: -166.239 flat angles P-C4'-P energy: -118.807 tors. eta vs tors. theta energy: -221.933 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2614.591859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.591859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.225732 (E_RNA) where: Base-Base interactions energy: -1833.865 where: short stacking energy: -777.618 Base-Backbone interact. energy: -0.025 local terms energy: -782.335481 where: bonds (distance) C4'-P energy: -139.893 bonds (distance) P-C4' energy: -142.418 flat angles C4'-P-C4' energy: -172.008 flat angles P-C4'-P energy: -106.187 tors. eta vs tors. theta energy: -221.829 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2412.741296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.741296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.259227 (E_RNA) where: Base-Base interactions energy: -1648.029 where: short stacking energy: -714.877 Base-Backbone interact. energy: 6.382 local terms energy: -774.611578 where: bonds (distance) C4'-P energy: -146.717 bonds (distance) P-C4' energy: -162.443 flat angles C4'-P-C4' energy: -170.326 flat angles P-C4'-P energy: -89.843 tors. eta vs tors. theta energy: -205.282 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2315.797580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.797580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.315702 (E_RNA) where: Base-Base interactions energy: -1603.575 where: short stacking energy: -693.098 Base-Backbone interact. energy: -1.599 local terms energy: -712.141841 where: bonds (distance) C4'-P energy: -131.294 bonds (distance) P-C4' energy: -128.382 flat angles C4'-P-C4' energy: -157.770 flat angles P-C4'-P energy: -101.815 tors. eta vs tors. theta energy: -192.882 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2077.799313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.799313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.860809 (E_RNA) where: Base-Base interactions energy: -1391.605 where: short stacking energy: -591.860 Base-Backbone interact. energy: 4.751 local terms energy: -693.006485 where: bonds (distance) C4'-P energy: -143.311 bonds (distance) P-C4' energy: -132.596 flat angles C4'-P-C4' energy: -150.083 flat angles P-C4'-P energy: -107.041 tors. eta vs tors. theta energy: -159.976 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: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1958.898125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.898125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.491350 (E_RNA) where: Base-Base interactions energy: -1332.818 where: short stacking energy: -555.866 Base-Backbone interact. energy: 1.131 local terms energy: -629.804416 where: bonds (distance) C4'-P energy: -137.850 bonds (distance) P-C4' energy: -125.633 flat angles C4'-P-C4' energy: -138.143 flat angles P-C4'-P energy: -95.529 tors. eta vs tors. theta energy: -132.649 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: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1901.133296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.133296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.138399 (E_RNA) where: Base-Base interactions energy: -1307.403 where: short stacking energy: -519.040 Base-Backbone interact. energy: 2.822 local terms energy: -599.557750 where: bonds (distance) C4'-P energy: -130.818 bonds (distance) P-C4' energy: -120.672 flat angles C4'-P-C4' energy: -140.120 flat angles P-C4'-P energy: -87.793 tors. eta vs tors. theta energy: -120.155 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1887.887647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.887647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.653255 (E_RNA) where: Base-Base interactions energy: -1297.555 where: short stacking energy: -536.946 Base-Backbone interact. energy: 1.552 local terms energy: -595.650100 where: bonds (distance) C4'-P energy: -121.250 bonds (distance) P-C4' energy: -131.091 flat angles C4'-P-C4' energy: -140.585 flat angles P-C4'-P energy: -73.409 tors. eta vs tors. theta energy: -129.315 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: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2954.005323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.005323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.187488 (E_RNA) where: Base-Base interactions energy: -2039.850 where: short stacking energy: -847.707 Base-Backbone interact. energy: -7.177 local terms energy: -910.160194 where: bonds (distance) C4'-P energy: -162.596 bonds (distance) P-C4' energy: -175.209 flat angles C4'-P-C4' energy: -188.093 flat angles P-C4'-P energy: -126.519 tors. eta vs tors. theta energy: -257.744 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2803.680980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.680980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.781829 (E_RNA) where: Base-Base interactions energy: -1973.674 where: short stacking energy: -823.620 Base-Backbone interact. energy: -3.084 local terms energy: -828.023040 where: bonds (distance) C4'-P energy: -140.511 bonds (distance) P-C4' energy: -154.292 flat angles C4'-P-C4' energy: -169.543 flat angles P-C4'-P energy: -125.856 tors. eta vs tors. theta energy: -237.821 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2668.335526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.335526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.901452 (E_RNA) where: Base-Base interactions energy: -1849.234 where: short stacking energy: -776.602 Base-Backbone interact. energy: -2.562 local terms energy: -818.105147 where: bonds (distance) C4'-P energy: -154.267 bonds (distance) P-C4' energy: -149.246 flat angles C4'-P-C4' energy: -174.687 flat angles P-C4'-P energy: -118.494 tors. eta vs tors. theta energy: -221.411 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2607.156745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.156745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.916640 (E_RNA) where: Base-Base interactions energy: -1816.403 where: short stacking energy: -749.413 Base-Backbone interact. energy: -3.283 local terms energy: -789.231090 where: bonds (distance) C4'-P energy: -143.167 bonds (distance) P-C4' energy: -144.570 flat angles C4'-P-C4' energy: -150.433 flat angles P-C4'-P energy: -113.527 tors. eta vs tors. theta energy: -237.534 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2402.420071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.420071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.300472 (E_RNA) where: Base-Base interactions energy: -1637.031 where: short stacking energy: -691.169 Base-Backbone interact. energy: -0.996 local terms energy: -766.273532 where: bonds (distance) C4'-P energy: -145.384 bonds (distance) P-C4' energy: -129.911 flat angles C4'-P-C4' energy: -172.625 flat angles P-C4'-P energy: -119.365 tors. eta vs tors. theta energy: -198.989 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: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -2442.250991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.250991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.506287 (E_RNA) where: Base-Base interactions energy: -1687.812 where: short stacking energy: -683.500 Base-Backbone interact. energy: -2.908 local terms energy: -753.785434 where: bonds (distance) C4'-P energy: -140.837 bonds (distance) P-C4' energy: -141.772 flat angles C4'-P-C4' energy: -157.059 flat angles P-C4'-P energy: -104.471 tors. eta vs tors. theta energy: -209.647 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2037.738950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.738950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.585457 (E_RNA) where: Base-Base interactions energy: -1386.698 where: short stacking energy: -575.207 Base-Backbone interact. energy: 5.681 local terms energy: -658.567979 where: bonds (distance) C4'-P energy: -142.657 bonds (distance) P-C4' energy: -123.235 flat angles C4'-P-C4' energy: -139.475 flat angles P-C4'-P energy: -101.890 tors. eta vs tors. theta energy: -151.311 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -2013.978512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.978512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.824052 (E_RNA) where: Base-Base interactions energy: -1336.712 where: short stacking energy: -571.908 Base-Backbone interact. energy: 4.270 local terms energy: -685.381620 where: bonds (distance) C4'-P energy: -151.566 bonds (distance) P-C4' energy: -144.508 flat angles C4'-P-C4' energy: -157.239 flat angles P-C4'-P energy: -79.794 tors. eta vs tors. theta energy: -152.276 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1956.347972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.347972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.741976 (E_RNA) where: Base-Base interactions energy: -1309.311 where: short stacking energy: -545.529 Base-Backbone interact. energy: 2.841 local terms energy: -654.271661 where: bonds (distance) C4'-P energy: -148.509 bonds (distance) P-C4' energy: -140.165 flat angles C4'-P-C4' energy: -138.400 flat angles P-C4'-P energy: -96.549 tors. eta vs tors. theta energy: -130.649 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1842.283050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.283050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.775319 (E_RNA) where: Base-Base interactions energy: -1268.977 where: short stacking energy: -521.401 Base-Backbone interact. energy: -0.503 local terms energy: -575.295826 where: bonds (distance) C4'-P energy: -97.174 bonds (distance) P-C4' energy: -122.376 flat angles C4'-P-C4' energy: -146.323 flat angles P-C4'-P energy: -81.028 tors. eta vs tors. theta energy: -128.395 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2944.274932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.274932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.940085 (E_RNA) where: Base-Base interactions energy: -2053.141 where: short stacking energy: -869.178 Base-Backbone interact. energy: 0.805 local terms energy: -893.603825 where: bonds (distance) C4'-P energy: -156.467 bonds (distance) P-C4' energy: -171.754 flat angles C4'-P-C4' energy: -196.740 flat angles P-C4'-P energy: -117.662 tors. eta vs tors. theta energy: -250.981 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2822.334661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.334661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.127643 (E_RNA) where: Base-Base interactions energy: -1963.246 where: short stacking energy: -819.540 Base-Backbone interact. energy: -4.017 local terms energy: -856.865077 where: bonds (distance) C4'-P energy: -159.149 bonds (distance) P-C4' energy: -145.390 flat angles C4'-P-C4' energy: -189.548 flat angles P-C4'-P energy: -115.603 tors. eta vs tors. theta energy: -247.175 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2658.171435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.171435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.531614 (E_RNA) where: Base-Base interactions energy: -1803.331 where: short stacking energy: -776.871 Base-Backbone interact. energy: -0.860 local terms energy: -856.340463 where: bonds (distance) C4'-P energy: -158.546 bonds (distance) P-C4' energy: -157.876 flat angles C4'-P-C4' energy: -189.731 flat angles P-C4'-P energy: -115.167 tors. eta vs tors. theta energy: -235.020 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2670.025574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.025574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.832712 (E_RNA) where: Base-Base interactions energy: -1832.766 where: short stacking energy: -793.071 Base-Backbone interact. energy: 2.077 local terms energy: -842.143223 where: bonds (distance) C4'-P energy: -131.455 bonds (distance) P-C4' energy: -177.932 flat angles C4'-P-C4' energy: -184.876 flat angles P-C4'-P energy: -116.786 tors. eta vs tors. theta energy: -231.095 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2407.238325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.238325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.393154 (E_RNA) where: Base-Base interactions energy: -1675.373 where: short stacking energy: -709.715 Base-Backbone interact. energy: 3.763 local terms energy: -736.783446 where: bonds (distance) C4'-P energy: -112.417 bonds (distance) P-C4' energy: -145.340 flat angles C4'-P-C4' energy: -167.981 flat angles P-C4'-P energy: -103.824 tors. eta vs tors. theta energy: -207.221 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2386.858120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.858120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.915055 (E_RNA) where: Base-Base interactions energy: -1637.368 where: short stacking energy: -662.936 Base-Backbone interact. energy: 1.106 local terms energy: -752.652941 where: bonds (distance) C4'-P energy: -134.500 bonds (distance) P-C4' energy: -160.609 flat angles C4'-P-C4' energy: -166.070 flat angles P-C4'-P energy: -103.346 tors. eta vs tors. theta energy: -188.129 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2054.373462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.373462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.962799 (E_RNA) where: Base-Base interactions energy: -1418.742 where: short stacking energy: -596.591 Base-Backbone interact. energy: -2.141 local terms energy: -636.079171 where: bonds (distance) C4'-P energy: -142.492 bonds (distance) P-C4' energy: -108.777 flat angles C4'-P-C4' energy: -146.521 flat angles P-C4'-P energy: -94.787 tors. eta vs tors. theta energy: -143.501 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1988.787429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.787429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.875483 (E_RNA) where: Base-Base interactions energy: -1360.916 where: short stacking energy: -567.360 Base-Backbone interact. energy: -2.493 local terms energy: -628.466547 where: bonds (distance) C4'-P energy: -133.710 bonds (distance) P-C4' energy: -136.797 flat angles C4'-P-C4' energy: -150.670 flat angles P-C4'-P energy: -62.809 tors. eta vs tors. theta energy: -144.480 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1946.892364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.892364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.842756 (E_RNA) where: Base-Base interactions energy: -1338.155 where: short stacking energy: -548.240 Base-Backbone interact. energy: 0.570 local terms energy: -612.257694 where: bonds (distance) C4'-P energy: -123.906 bonds (distance) P-C4' energy: -115.625 flat angles C4'-P-C4' energy: -149.981 flat angles P-C4'-P energy: -78.331 tors. eta vs tors. theta energy: -144.415 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: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1839.785518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.785518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.397827 (E_RNA) where: Base-Base interactions energy: -1249.497 where: short stacking energy: -518.251 Base-Backbone interact. energy: -1.819 local terms energy: -591.081548 where: bonds (distance) C4'-P energy: -103.906 bonds (distance) P-C4' energy: -139.940 flat angles C4'-P-C4' energy: -131.972 flat angles P-C4'-P energy: -82.236 tors. eta vs tors. theta energy: -133.027 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: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2946.675516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.675516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.175070 (E_RNA) where: Base-Base interactions energy: -2047.756 where: short stacking energy: -862.333 Base-Backbone interact. energy: 5.788 local terms energy: -907.207646 where: bonds (distance) C4'-P energy: -156.563 bonds (distance) P-C4' energy: -170.168 flat angles C4'-P-C4' energy: -193.393 flat angles P-C4'-P energy: -136.867 tors. eta vs tors. theta energy: -250.217 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2828.329282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.329282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.520514 (E_RNA) where: Base-Base interactions energy: -1947.881 where: short stacking energy: -813.363 Base-Backbone interact. energy: -3.870 local terms energy: -877.769626 where: bonds (distance) C4'-P energy: -151.089 bonds (distance) P-C4' energy: -166.678 flat angles C4'-P-C4' energy: -195.247 flat angles P-C4'-P energy: -132.483 tors. eta vs tors. theta energy: -232.272 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2590.477659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.477659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.805018 (E_RNA) where: Base-Base interactions energy: -1780.044 where: short stacking energy: -773.990 Base-Backbone interact. energy: -3.557 local terms energy: -808.204203 where: bonds (distance) C4'-P energy: -151.754 bonds (distance) P-C4' energy: -146.564 flat angles C4'-P-C4' energy: -178.859 flat angles P-C4'-P energy: -106.952 tors. eta vs tors. theta energy: -224.075 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2606.993671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.993671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.172654 (E_RNA) where: Base-Base interactions energy: -1785.615 where: short stacking energy: -753.464 Base-Backbone interact. energy: -4.389 local terms energy: -819.168800 where: bonds (distance) C4'-P energy: -144.595 bonds (distance) P-C4' energy: -151.458 flat angles C4'-P-C4' energy: -180.375 flat angles P-C4'-P energy: -116.843 tors. eta vs tors. theta energy: -225.898 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2465.562053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.562053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.416689 (E_RNA) where: Base-Base interactions energy: -1726.596 where: short stacking energy: -737.587 Base-Backbone interact. energy: -0.615 local terms energy: -740.206515 where: bonds (distance) C4'-P energy: -116.403 bonds (distance) P-C4' energy: -154.271 flat angles C4'-P-C4' energy: -170.605 flat angles P-C4'-P energy: -105.772 tors. eta vs tors. theta energy: -193.155 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2364.748054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.748054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.555742 (E_RNA) where: Base-Base interactions energy: -1620.598 where: short stacking energy: -695.924 Base-Backbone interact. energy: 2.884 local terms energy: -749.841884 where: bonds (distance) C4'-P energy: -151.328 bonds (distance) P-C4' energy: -141.943 flat angles C4'-P-C4' energy: -144.112 flat angles P-C4'-P energy: -102.673 tors. eta vs tors. theta energy: -209.786 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2063.362493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.362493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.044109 (E_RNA) where: Base-Base interactions energy: -1404.559 where: short stacking energy: -608.925 Base-Backbone interact. energy: -0.895 local terms energy: -659.590770 where: bonds (distance) C4'-P energy: -127.792 bonds (distance) P-C4' energy: -145.188 flat angles C4'-P-C4' energy: -159.178 flat angles P-C4'-P energy: -85.633 tors. eta vs tors. theta energy: -141.800 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: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -2002.908375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.908375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.506572 (E_RNA) where: Base-Base interactions energy: -1327.819 where: short stacking energy: -562.738 Base-Backbone interact. energy: -1.694 local terms energy: -676.994298 where: bonds (distance) C4'-P energy: -137.661 bonds (distance) P-C4' energy: -130.792 flat angles C4'-P-C4' energy: -153.739 flat angles P-C4'-P energy: -97.502 tors. eta vs tors. theta energy: -157.300 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1909.423481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.423481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.484692 (E_RNA) where: Base-Base interactions energy: -1299.116 where: short stacking energy: -517.495 Base-Backbone interact. energy: -2.952 local terms energy: -616.416739 where: bonds (distance) C4'-P energy: -139.399 bonds (distance) P-C4' energy: -128.046 flat angles C4'-P-C4' energy: -144.673 flat angles P-C4'-P energy: -82.627 tors. eta vs tors. theta energy: -121.671 Dist. restrs. and SS energy: 9.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1849.183459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.183459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.884340 (E_RNA) where: Base-Base interactions energy: -1258.473 where: short stacking energy: -520.875 Base-Backbone interact. energy: -0.406 local terms energy: -593.005134 where: bonds (distance) C4'-P energy: -91.974 bonds (distance) P-C4' energy: -137.213 flat angles C4'-P-C4' energy: -151.703 flat angles P-C4'-P energy: -84.695 tors. eta vs tors. theta energy: -127.421 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: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2942.231744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.231744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.568440 (E_RNA) where: Base-Base interactions energy: -2053.443 where: short stacking energy: -857.479 Base-Backbone interact. energy: -2.503 local terms energy: -888.622543 where: bonds (distance) C4'-P energy: -164.084 bonds (distance) P-C4' energy: -154.406 flat angles C4'-P-C4' energy: -188.233 flat angles P-C4'-P energy: -132.429 tors. eta vs tors. theta energy: -249.471 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2862.135421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.135421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.864366 (E_RNA) where: Base-Base interactions energy: -1982.927 where: short stacking energy: -805.935 Base-Backbone interact. energy: -2.586 local terms energy: -877.351184 where: bonds (distance) C4'-P energy: -158.404 bonds (distance) P-C4' energy: -161.837 flat angles C4'-P-C4' energy: -181.086 flat angles P-C4'-P energy: -140.831 tors. eta vs tors. theta energy: -235.193 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2605.071021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.071021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.228684 (E_RNA) where: Base-Base interactions energy: -1769.248 where: short stacking energy: -768.083 Base-Backbone interact. energy: -4.167 local terms energy: -833.813798 where: bonds (distance) C4'-P energy: -133.516 bonds (distance) P-C4' energy: -163.565 flat angles C4'-P-C4' energy: -179.756 flat angles P-C4'-P energy: -126.742 tors. eta vs tors. theta energy: -230.235 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2607.197685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.197685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.797321 (E_RNA) where: Base-Base interactions energy: -1812.181 where: short stacking energy: -771.175 Base-Backbone interact. energy: 0.321 local terms energy: -796.937537 where: bonds (distance) C4'-P energy: -134.323 bonds (distance) P-C4' energy: -151.025 flat angles C4'-P-C4' energy: -172.546 flat angles P-C4'-P energy: -113.500 tors. eta vs tors. theta energy: -225.545 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2426.236677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.236677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.441973 (E_RNA) where: Base-Base interactions energy: -1642.845 where: short stacking energy: -672.620 Base-Backbone interact. energy: -0.638 local terms energy: -783.958732 where: bonds (distance) C4'-P energy: -141.918 bonds (distance) P-C4' energy: -159.932 flat angles C4'-P-C4' energy: -173.380 flat angles P-C4'-P energy: -109.935 tors. eta vs tors. theta energy: -198.794 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -2341.990221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.990221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.846007 (E_RNA) where: Base-Base interactions energy: -1583.896 where: short stacking energy: -656.648 Base-Backbone interact. energy: -2.220 local terms energy: -757.730228 where: bonds (distance) C4'-P energy: -131.827 bonds (distance) P-C4' energy: -146.111 flat angles C4'-P-C4' energy: -171.303 flat angles P-C4'-P energy: -117.420 tors. eta vs tors. theta energy: -191.070 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2102.870146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.870146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.763868 (E_RNA) where: Base-Base interactions energy: -1425.811 where: short stacking energy: -595.905 Base-Backbone interact. energy: 0.854 local terms energy: -680.807247 where: bonds (distance) C4'-P energy: -120.528 bonds (distance) P-C4' energy: -128.198 flat angles C4'-P-C4' energy: -155.659 flat angles P-C4'-P energy: -117.408 tors. eta vs tors. theta energy: -159.014 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: 271 Temperature: 1.250000 Total energy: -2020.295164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.295164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.524998 (E_RNA) where: Base-Base interactions energy: -1338.324 where: short stacking energy: -566.698 Base-Backbone interact. energy: -1.423 local terms energy: -682.777445 where: bonds (distance) C4'-P energy: -137.997 bonds (distance) P-C4' energy: -148.783 flat angles C4'-P-C4' energy: -155.054 flat angles P-C4'-P energy: -92.604 tors. eta vs tors. theta energy: -148.340 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1914.090822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.090822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.087254 (E_RNA) where: Base-Base interactions energy: -1307.968 where: short stacking energy: -568.444 Base-Backbone interact. energy: -0.572 local terms energy: -608.547666 where: bonds (distance) C4'-P energy: -136.351 bonds (distance) P-C4' energy: -115.763 flat angles C4'-P-C4' energy: -142.775 flat angles P-C4'-P energy: -72.527 tors. eta vs tors. theta energy: -141.132 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1846.760214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.760214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.378840 (E_RNA) where: Base-Base interactions energy: -1264.652 where: short stacking energy: -532.954 Base-Backbone interact. energy: 7.096 local terms energy: -592.822853 where: bonds (distance) C4'-P energy: -103.961 bonds (distance) P-C4' energy: -122.389 flat angles C4'-P-C4' energy: -144.990 flat angles P-C4'-P energy: -87.401 tors. eta vs tors. theta energy: -134.083 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2980.911526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.911526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.463037 (E_RNA) where: Base-Base interactions energy: -2084.770 where: short stacking energy: -876.056 Base-Backbone interact. energy: 1.941 local terms energy: -900.634253 where: bonds (distance) C4'-P energy: -155.162 bonds (distance) P-C4' energy: -171.827 flat angles C4'-P-C4' energy: -205.311 flat angles P-C4'-P energy: -114.001 tors. eta vs tors. theta energy: -254.333 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: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2854.456000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.456000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.506204 (E_RNA) where: Base-Base interactions energy: -1973.220 where: short stacking energy: -788.433 Base-Backbone interact. energy: -6.371 local terms energy: -875.915266 where: bonds (distance) C4'-P energy: -162.360 bonds (distance) P-C4' energy: -163.359 flat angles C4'-P-C4' energy: -185.677 flat angles P-C4'-P energy: -131.812 tors. eta vs tors. theta energy: -232.707 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2608.459182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.459182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.581697 (E_RNA) where: Base-Base interactions energy: -1789.093 where: short stacking energy: -769.583 Base-Backbone interact. energy: -3.677 local terms energy: -816.811844 where: bonds (distance) C4'-P energy: -166.370 bonds (distance) P-C4' energy: -141.314 flat angles C4'-P-C4' energy: -175.299 flat angles P-C4'-P energy: -116.074 tors. eta vs tors. theta energy: -217.754 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2595.559355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.559355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.907642 (E_RNA) where: Base-Base interactions energy: -1748.379 where: short stacking energy: -763.850 Base-Backbone interact. energy: -0.866 local terms energy: -847.662106 where: bonds (distance) C4'-P energy: -166.758 bonds (distance) P-C4' energy: -166.082 flat angles C4'-P-C4' energy: -177.590 flat angles P-C4'-P energy: -117.495 tors. eta vs tors. theta energy: -219.736 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2442.016498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.016498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.836241 (E_RNA) where: Base-Base interactions energy: -1675.319 where: short stacking energy: -691.904 Base-Backbone interact. energy: -2.293 local terms energy: -766.223741 where: bonds (distance) C4'-P energy: -140.190 bonds (distance) P-C4' energy: -152.692 flat angles C4'-P-C4' energy: -161.849 flat angles P-C4'-P energy: -112.594 tors. eta vs tors. theta energy: -198.899 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2327.425474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.425474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.228047 (E_RNA) where: Base-Base interactions energy: -1584.901 where: short stacking energy: -660.866 Base-Backbone interact. energy: -0.018 local terms energy: -746.308485 where: bonds (distance) C4'-P energy: -138.119 bonds (distance) P-C4' energy: -141.896 flat angles C4'-P-C4' energy: -166.847 flat angles P-C4'-P energy: -119.833 tors. eta vs tors. theta energy: -179.613 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2124.353365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.353365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.056206 (E_RNA) where: Base-Base interactions energy: -1401.074 where: short stacking energy: -605.086 Base-Backbone interact. energy: -2.602 local terms energy: -722.380027 where: bonds (distance) C4'-P energy: -138.711 bonds (distance) P-C4' energy: -145.924 flat angles C4'-P-C4' energy: -160.654 flat angles P-C4'-P energy: -113.869 tors. eta vs tors. theta energy: -163.222 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -2019.530672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.530672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.407794 (E_RNA) where: Base-Base interactions energy: -1365.976 where: short stacking energy: -592.441 Base-Backbone interact. energy: -1.612 local terms energy: -654.819796 where: bonds (distance) C4'-P energy: -129.402 bonds (distance) P-C4' energy: -149.903 flat angles C4'-P-C4' energy: -147.032 flat angles P-C4'-P energy: -89.049 tors. eta vs tors. theta energy: -139.433 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1941.847284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.847284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.467566 (E_RNA) where: Base-Base interactions energy: -1277.325 where: short stacking energy: -545.847 Base-Backbone interact. energy: 4.024 local terms energy: -672.166060 where: bonds (distance) C4'-P energy: -145.379 bonds (distance) P-C4' energy: -127.568 flat angles C4'-P-C4' energy: -150.065 flat angles P-C4'-P energy: -112.846 tors. eta vs tors. theta energy: -136.309 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1876.636957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.636957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.851411 (E_RNA) where: Base-Base interactions energy: -1312.383 where: short stacking energy: -530.304 Base-Backbone interact. energy: 4.312 local terms energy: -572.779490 where: bonds (distance) C4'-P energy: -114.572 bonds (distance) P-C4' energy: -114.010 flat angles C4'-P-C4' energy: -137.596 flat angles P-C4'-P energy: -78.096 tors. eta vs tors. theta energy: -128.506 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: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2945.989279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.989279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.942658 (E_RNA) where: Base-Base interactions energy: -2051.315 where: short stacking energy: -857.852 Base-Backbone interact. energy: -1.862 local terms energy: -895.765574 where: bonds (distance) C4'-P energy: -153.219 bonds (distance) P-C4' energy: -172.086 flat angles C4'-P-C4' energy: -193.062 flat angles P-C4'-P energy: -120.215 tors. eta vs tors. theta energy: -257.184 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2817.566036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.566036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.635334 (E_RNA) where: Base-Base interactions energy: -1959.479 where: short stacking energy: -803.856 Base-Backbone interact. energy: -2.120 local terms energy: -858.036002 where: bonds (distance) C4'-P energy: -157.118 bonds (distance) P-C4' energy: -153.065 flat angles C4'-P-C4' energy: -186.474 flat angles P-C4'-P energy: -121.394 tors. eta vs tors. theta energy: -239.985 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: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2572.554914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.554914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.072443 (E_RNA) where: Base-Base interactions energy: -1769.694 where: short stacking energy: -771.993 Base-Backbone interact. energy: 0.847 local terms energy: -805.225905 where: bonds (distance) C4'-P energy: -150.610 bonds (distance) P-C4' energy: -139.190 flat angles C4'-P-C4' energy: -181.313 flat angles P-C4'-P energy: -103.195 tors. eta vs tors. theta energy: -230.918 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2607.411195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.411195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.755097 (E_RNA) where: Base-Base interactions energy: -1765.442 where: short stacking energy: -756.044 Base-Backbone interact. energy: -1.837 local terms energy: -842.476144 where: bonds (distance) C4'-P energy: -148.091 bonds (distance) P-C4' energy: -160.719 flat angles C4'-P-C4' energy: -184.796 flat angles P-C4'-P energy: -120.445 tors. eta vs tors. theta energy: -228.425 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2451.773096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.773096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.940677 (E_RNA) where: Base-Base interactions energy: -1691.451 where: short stacking energy: -702.670 Base-Backbone interact. energy: 4.419 local terms energy: -765.908227 where: bonds (distance) C4'-P energy: -148.143 bonds (distance) P-C4' energy: -145.046 flat angles C4'-P-C4' energy: -169.362 flat angles P-C4'-P energy: -97.044 tors. eta vs tors. theta energy: -206.313 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2304.345522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.345522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.920541 (E_RNA) where: Base-Base interactions energy: -1593.666 where: short stacking energy: -657.062 Base-Backbone interact. energy: -2.216 local terms energy: -711.038015 where: bonds (distance) C4'-P energy: -132.685 bonds (distance) P-C4' energy: -128.900 flat angles C4'-P-C4' energy: -162.304 flat angles P-C4'-P energy: -105.533 tors. eta vs tors. theta energy: -181.617 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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -2076.254909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.254909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.813686 (E_RNA) where: Base-Base interactions energy: -1416.241 where: short stacking energy: -575.056 Base-Backbone interact. energy: -2.588 local terms energy: -659.985185 where: bonds (distance) C4'-P energy: -112.999 bonds (distance) P-C4' energy: -145.914 flat angles C4'-P-C4' energy: -161.973 flat angles P-C4'-P energy: -82.865 tors. eta vs tors. theta energy: -156.234 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1982.474737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.474737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.351905 (E_RNA) where: Base-Base interactions energy: -1363.478 where: short stacking energy: -584.981 Base-Backbone interact. energy: -0.444 local terms energy: -622.430394 where: bonds (distance) C4'-P energy: -110.201 bonds (distance) P-C4' energy: -135.366 flat angles C4'-P-C4' energy: -135.420 flat angles P-C4'-P energy: -82.824 tors. eta vs tors. theta energy: -158.619 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: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1927.239704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.239704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.294441 (E_RNA) where: Base-Base interactions energy: -1310.440 where: short stacking energy: -528.372 Base-Backbone interact. energy: 2.345 local terms energy: -621.199341 where: bonds (distance) C4'-P energy: -128.843 bonds (distance) P-C4' energy: -131.387 flat angles C4'-P-C4' energy: -134.961 flat angles P-C4'-P energy: -93.489 tors. eta vs tors. theta energy: -132.519 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: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1871.631880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.631880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.264542 (E_RNA) where: Base-Base interactions energy: -1291.977 where: short stacking energy: -532.118 Base-Backbone interact. energy: 0.966 local terms energy: -584.254070 where: bonds (distance) C4'-P energy: -124.644 bonds (distance) P-C4' energy: -122.747 flat angles C4'-P-C4' energy: -129.737 flat angles P-C4'-P energy: -90.632 tors. eta vs tors. theta energy: -116.494 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2946.454771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.454771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.380120 (E_RNA) where: Base-Base interactions energy: -2042.550 where: short stacking energy: -859.792 Base-Backbone interact. energy: 3.985 local terms energy: -910.814138 where: bonds (distance) C4'-P energy: -172.503 bonds (distance) P-C4' energy: -163.838 flat angles C4'-P-C4' energy: -184.087 flat angles P-C4'-P energy: -128.155 tors. eta vs tors. theta energy: -262.231 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2791.851174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.851174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.754861 (E_RNA) where: Base-Base interactions energy: -1922.540 where: short stacking energy: -781.517 Base-Backbone interact. energy: -4.401 local terms energy: -866.813524 where: bonds (distance) C4'-P energy: -160.980 bonds (distance) P-C4' energy: -153.876 flat angles C4'-P-C4' energy: -193.368 flat angles P-C4'-P energy: -131.016 tors. eta vs tors. theta energy: -227.573 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: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2681.089683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.089683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.372258 (E_RNA) where: Base-Base interactions energy: -1832.483 where: short stacking energy: -751.380 Base-Backbone interact. energy: -0.012 local terms energy: -849.876966 where: bonds (distance) C4'-P energy: -154.040 bonds (distance) P-C4' energy: -166.836 flat angles C4'-P-C4' energy: -184.102 flat angles P-C4'-P energy: -118.681 tors. eta vs tors. theta energy: -226.218 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2522.158499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.158499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.199966 (E_RNA) where: Base-Base interactions energy: -1713.180 where: short stacking energy: -755.982 Base-Backbone interact. energy: 2.079 local terms energy: -813.099399 where: bonds (distance) C4'-P energy: -149.138 bonds (distance) P-C4' energy: -145.873 flat angles C4'-P-C4' energy: -175.490 flat angles P-C4'-P energy: -113.030 tors. eta vs tors. theta energy: -229.569 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: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2457.026825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.026825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.244736 (E_RNA) where: Base-Base interactions energy: -1688.194 where: short stacking energy: -689.465 Base-Backbone interact. energy: -0.723 local terms energy: -770.327397 where: bonds (distance) C4'-P energy: -141.517 bonds (distance) P-C4' energy: -152.080 flat angles C4'-P-C4' energy: -167.733 flat angles P-C4'-P energy: -115.116 tors. eta vs tors. theta energy: -193.882 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -2322.049852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.049852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.865549 (E_RNA) where: Base-Base interactions energy: -1612.963 where: short stacking energy: -681.341 Base-Backbone interact. energy: 5.035 local terms energy: -717.938274 where: bonds (distance) C4'-P energy: -144.171 bonds (distance) P-C4' energy: -141.601 flat angles C4'-P-C4' energy: -161.120 flat angles P-C4'-P energy: -78.086 tors. eta vs tors. theta energy: -192.959 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -2071.563084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.563084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.404853 (E_RNA) where: Base-Base interactions energy: -1369.297 where: short stacking energy: -612.019 Base-Backbone interact. energy: -1.517 local terms energy: -703.590466 where: bonds (distance) C4'-P energy: -145.629 bonds (distance) P-C4' energy: -119.720 flat angles C4'-P-C4' energy: -158.545 flat angles P-C4'-P energy: -103.686 tors. eta vs tors. theta energy: -176.010 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: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -2003.734240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.734240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.216114 (E_RNA) where: Base-Base interactions energy: -1359.145 where: short stacking energy: -570.463 Base-Backbone interact. energy: 1.155 local terms energy: -650.226464 where: bonds (distance) C4'-P energy: -129.694 bonds (distance) P-C4' energy: -123.285 flat angles C4'-P-C4' energy: -143.984 flat angles P-C4'-P energy: -111.936 tors. eta vs tors. theta energy: -141.328 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1930.241174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.241174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.223364 (E_RNA) where: Base-Base interactions energy: -1366.459 where: short stacking energy: -571.640 Base-Backbone interact. energy: 9.254 local terms energy: -575.018298 where: bonds (distance) C4'-P energy: -108.881 bonds (distance) P-C4' energy: -128.670 flat angles C4'-P-C4' energy: -137.505 flat angles P-C4'-P energy: -64.367 tors. eta vs tors. theta energy: -135.595 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: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1901.713623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.713623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.539210 (E_RNA) where: Base-Base interactions energy: -1300.230 where: short stacking energy: -526.038 Base-Backbone interact. energy: -1.315 local terms energy: -601.993703 where: bonds (distance) C4'-P energy: -136.073 bonds (distance) P-C4' energy: -139.495 flat angles C4'-P-C4' energy: -134.029 flat angles P-C4'-P energy: -66.167 tors. eta vs tors. theta energy: -126.230 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: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2939.571640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.571640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.319392 (E_RNA) where: Base-Base interactions energy: -2072.547 where: short stacking energy: -860.346 Base-Backbone interact. energy: 2.769 local terms energy: -873.541046 where: bonds (distance) C4'-P energy: -148.874 bonds (distance) P-C4' energy: -163.554 flat angles C4'-P-C4' energy: -183.355 flat angles P-C4'-P energy: -128.727 tors. eta vs tors. theta energy: -249.032 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2851.682639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.682639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.659998 (E_RNA) where: Base-Base interactions energy: -1973.437 where: short stacking energy: -814.219 Base-Backbone interact. energy: -1.063 local terms energy: -878.159503 where: bonds (distance) C4'-P energy: -156.835 bonds (distance) P-C4' energy: -170.632 flat angles C4'-P-C4' energy: -184.239 flat angles P-C4'-P energy: -131.094 tors. eta vs tors. theta energy: -235.360 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2666.181628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.181628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.871174 (E_RNA) where: Base-Base interactions energy: -1833.840 where: short stacking energy: -778.516 Base-Backbone interact. energy: 0.273 local terms energy: -834.304168 where: bonds (distance) C4'-P energy: -149.850 bonds (distance) P-C4' energy: -159.993 flat angles C4'-P-C4' energy: -181.943 flat angles P-C4'-P energy: -113.021 tors. eta vs tors. theta energy: -229.498 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2553.590693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.590693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.190626 (E_RNA) where: Base-Base interactions energy: -1766.348 where: short stacking energy: -768.893 Base-Backbone interact. energy: 0.572 local terms energy: -789.414863 where: bonds (distance) C4'-P energy: -143.293 bonds (distance) P-C4' energy: -153.775 flat angles C4'-P-C4' energy: -158.592 flat angles P-C4'-P energy: -114.698 tors. eta vs tors. theta energy: -219.058 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2465.526995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.526995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.324900 (E_RNA) where: Base-Base interactions energy: -1692.588 where: short stacking energy: -712.117 Base-Backbone interact. energy: -0.719 local terms energy: -774.018814 where: bonds (distance) C4'-P energy: -137.197 bonds (distance) P-C4' energy: -156.258 flat angles C4'-P-C4' energy: -177.501 flat angles P-C4'-P energy: -108.912 tors. eta vs tors. theta energy: -194.151 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2349.238155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.238155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.261016 (E_RNA) where: Base-Base interactions energy: -1614.722 where: short stacking energy: -662.208 Base-Backbone interact. energy: 6.626 local terms energy: -743.164862 where: bonds (distance) C4'-P energy: -146.211 bonds (distance) P-C4' energy: -143.487 flat angles C4'-P-C4' energy: -161.275 flat angles P-C4'-P energy: -105.162 tors. eta vs tors. theta energy: -187.029 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -2077.371946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.371946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.854727 (E_RNA) where: Base-Base interactions energy: -1409.713 where: short stacking energy: -619.984 Base-Backbone interact. energy: -1.957 local terms energy: -668.184923 where: bonds (distance) C4'-P energy: -118.656 bonds (distance) P-C4' energy: -149.614 flat angles C4'-P-C4' energy: -146.005 flat angles P-C4'-P energy: -105.566 tors. eta vs tors. theta energy: -148.343 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -2026.954223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.954223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.170842 (E_RNA) where: Base-Base interactions energy: -1384.184 where: short stacking energy: -589.994 Base-Backbone interact. energy: -3.389 local terms energy: -642.597454 where: bonds (distance) C4'-P energy: -128.733 bonds (distance) P-C4' energy: -136.985 flat angles C4'-P-C4' energy: -141.581 flat angles P-C4'-P energy: -90.908 tors. eta vs tors. theta energy: -144.391 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: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1961.083889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.083889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.430279 (E_RNA) where: Base-Base interactions energy: -1321.651 where: short stacking energy: -561.543 Base-Backbone interact. energy: 2.188 local terms energy: -644.967316 where: bonds (distance) C4'-P energy: -118.891 bonds (distance) P-C4' energy: -129.282 flat angles C4'-P-C4' energy: -154.466 flat angles P-C4'-P energy: -89.082 tors. eta vs tors. theta energy: -153.246 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1896.729478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.729478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.685150 (E_RNA) where: Base-Base interactions energy: -1309.838 where: short stacking energy: -536.598 Base-Backbone interact. energy: 1.192 local terms energy: -590.039303 where: bonds (distance) C4'-P energy: -136.493 bonds (distance) P-C4' energy: -107.208 flat angles C4'-P-C4' energy: -127.391 flat angles P-C4'-P energy: -91.042 tors. eta vs tors. theta energy: -127.906 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: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2914.892242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.892242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.461861 (E_RNA) where: Base-Base interactions energy: -2006.210 where: short stacking energy: -841.227 Base-Backbone interact. energy: -2.452 local terms energy: -907.799801 where: bonds (distance) C4'-P energy: -165.655 bonds (distance) P-C4' energy: -173.667 flat angles C4'-P-C4' energy: -198.193 flat angles P-C4'-P energy: -129.948 tors. eta vs tors. theta energy: -240.336 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2858.454006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2858.454006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.387639 (E_RNA) where: Base-Base interactions energy: -2006.169 where: short stacking energy: -809.947 Base-Backbone interact. energy: -5.168 local terms energy: -850.050756 where: bonds (distance) C4'-P energy: -153.547 bonds (distance) P-C4' energy: -160.945 flat angles C4'-P-C4' energy: -164.339 flat angles P-C4'-P energy: -126.869 tors. eta vs tors. theta energy: -244.352 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2666.594995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.594995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.518325 (E_RNA) where: Base-Base interactions energy: -1842.104 where: short stacking energy: -774.595 Base-Backbone interact. energy: 2.344 local terms energy: -828.758292 where: bonds (distance) C4'-P energy: -161.845 bonds (distance) P-C4' energy: -153.156 flat angles C4'-P-C4' energy: -177.716 flat angles P-C4'-P energy: -114.629 tors. eta vs tors. theta energy: -221.413 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2560.893568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.893568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.658307 (E_RNA) where: Base-Base interactions energy: -1785.706 where: short stacking energy: -745.300 Base-Backbone interact. energy: 5.013 local terms energy: -781.965724 where: bonds (distance) C4'-P energy: -139.731 bonds (distance) P-C4' energy: -152.264 flat angles C4'-P-C4' energy: -179.267 flat angles P-C4'-P energy: -104.572 tors. eta vs tors. theta energy: -206.133 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2462.142270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.142270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.919638 (E_RNA) where: Base-Base interactions energy: -1675.533 where: short stacking energy: -690.186 Base-Backbone interact. energy: -7.096 local terms energy: -781.290741 where: bonds (distance) C4'-P energy: -151.591 bonds (distance) P-C4' energy: -156.736 flat angles C4'-P-C4' energy: -164.672 flat angles P-C4'-P energy: -111.076 tors. eta vs tors. theta energy: -197.216 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2358.725575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.725575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.239930 (E_RNA) where: Base-Base interactions energy: -1667.797 where: short stacking energy: -694.117 Base-Backbone interact. energy: -1.739 local terms energy: -691.703846 where: bonds (distance) C4'-P energy: -119.571 bonds (distance) P-C4' energy: -142.536 flat angles C4'-P-C4' energy: -156.850 flat angles P-C4'-P energy: -89.783 tors. eta vs tors. theta energy: -182.965 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2063.403135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.403135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.928956 (E_RNA) where: Base-Base interactions energy: -1391.676 where: short stacking energy: -575.677 Base-Backbone interact. energy: -0.007 local terms energy: -674.246352 where: bonds (distance) C4'-P energy: -135.882 bonds (distance) P-C4' energy: -146.893 flat angles C4'-P-C4' energy: -147.996 flat angles P-C4'-P energy: -90.827 tors. eta vs tors. theta energy: -152.648 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -2007.423679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.423679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.123906 (E_RNA) where: Base-Base interactions energy: -1342.690 where: short stacking energy: -593.696 Base-Backbone interact. energy: 2.595 local terms energy: -670.028815 where: bonds (distance) C4'-P energy: -148.595 bonds (distance) P-C4' energy: -140.234 flat angles C4'-P-C4' energy: -143.744 flat angles P-C4'-P energy: -103.810 tors. eta vs tors. theta energy: -133.645 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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1935.337031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.337031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.249681 (E_RNA) where: Base-Base interactions energy: -1296.407 where: short stacking energy: -524.520 Base-Backbone interact. energy: 0.067 local terms energy: -641.909590 where: bonds (distance) C4'-P energy: -143.777 bonds (distance) P-C4' energy: -138.962 flat angles C4'-P-C4' energy: -147.878 flat angles P-C4'-P energy: -88.222 tors. eta vs tors. theta energy: -123.071 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: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1873.764876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.764876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.905761 (E_RNA) where: Base-Base interactions energy: -1277.321 where: short stacking energy: -539.108 Base-Backbone interact. energy: 1.248 local terms energy: -600.832811 where: bonds (distance) C4'-P energy: -121.939 bonds (distance) P-C4' energy: -124.033 flat angles C4'-P-C4' energy: -134.890 flat angles P-C4'-P energy: -85.082 tors. eta vs tors. theta energy: -134.889 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2884.394059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.394059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.454058 (E_RNA) where: Base-Base interactions energy: -1985.698 where: short stacking energy: -826.925 Base-Backbone interact. energy: -6.791 local terms energy: -892.964664 where: bonds (distance) C4'-P energy: -159.107 bonds (distance) P-C4' energy: -163.422 flat angles C4'-P-C4' energy: -192.546 flat angles P-C4'-P energy: -129.722 tors. eta vs tors. theta energy: -248.167 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2829.368382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.368382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.348592 (E_RNA) where: Base-Base interactions energy: -1947.009 where: short stacking energy: -816.620 Base-Backbone interact. energy: -6.665 local terms energy: -877.674665 where: bonds (distance) C4'-P energy: -162.905 bonds (distance) P-C4' energy: -160.668 flat angles C4'-P-C4' energy: -184.198 flat angles P-C4'-P energy: -129.824 tors. eta vs tors. theta energy: -240.080 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2661.674756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.674756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.466760 (E_RNA) where: Base-Base interactions energy: -1865.708 where: short stacking energy: -810.064 Base-Backbone interact. energy: 0.832 local terms energy: -798.590076 where: bonds (distance) C4'-P energy: -133.265 bonds (distance) P-C4' energy: -143.457 flat angles C4'-P-C4' energy: -179.712 flat angles P-C4'-P energy: -118.684 tors. eta vs tors. theta energy: -223.472 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: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2543.136744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.136744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.812539 (E_RNA) where: Base-Base interactions energy: -1766.416 where: short stacking energy: -724.376 Base-Backbone interact. energy: -3.975 local terms energy: -775.421370 where: bonds (distance) C4'-P energy: -148.956 bonds (distance) P-C4' energy: -147.361 flat angles C4'-P-C4' energy: -170.389 flat angles P-C4'-P energy: -107.631 tors. eta vs tors. theta energy: -201.085 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: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2473.121557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.121557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.446122 (E_RNA) where: Base-Base interactions energy: -1703.390 where: short stacking energy: -711.855 Base-Backbone interact. energy: -3.704 local terms energy: -768.351885 where: bonds (distance) C4'-P energy: -141.864 bonds (distance) P-C4' energy: -144.874 flat angles C4'-P-C4' energy: -151.376 flat angles P-C4'-P energy: -115.291 tors. eta vs tors. theta energy: -214.946 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2331.812262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.812262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.602124 (E_RNA) where: Base-Base interactions energy: -1607.381 where: short stacking energy: -664.549 Base-Backbone interact. energy: -1.459 local terms energy: -724.761920 where: bonds (distance) C4'-P energy: -127.162 bonds (distance) P-C4' energy: -142.217 flat angles C4'-P-C4' energy: -168.252 flat angles P-C4'-P energy: -101.182 tors. eta vs tors. theta energy: -185.949 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -2071.323019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.323019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.573981 (E_RNA) where: Base-Base interactions energy: -1372.126 where: short stacking energy: -584.405 Base-Backbone interact. energy: -1.194 local terms energy: -700.253453 where: bonds (distance) C4'-P energy: -145.839 bonds (distance) P-C4' energy: -156.623 flat angles C4'-P-C4' energy: -151.756 flat angles P-C4'-P energy: -99.595 tors. eta vs tors. theta energy: -146.441 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -2008.314006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.314006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.370527 (E_RNA) where: Base-Base interactions energy: -1354.965 where: short stacking energy: -589.431 Base-Backbone interact. energy: -0.511 local terms energy: -655.894263 where: bonds (distance) C4'-P energy: -126.243 bonds (distance) P-C4' energy: -141.298 flat angles C4'-P-C4' energy: -149.518 flat angles P-C4'-P energy: -98.248 tors. eta vs tors. theta energy: -140.587 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1933.733341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.733341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.803370 (E_RNA) where: Base-Base interactions energy: -1304.600 where: short stacking energy: -558.259 Base-Backbone interact. energy: 1.574 local terms energy: -634.776845 where: bonds (distance) C4'-P energy: -149.306 bonds (distance) P-C4' energy: -116.010 flat angles C4'-P-C4' energy: -131.209 flat angles P-C4'-P energy: -99.437 tors. eta vs tors. theta energy: -138.815 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: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1844.802053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.802053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.131697 (E_RNA) where: Base-Base interactions energy: -1241.084 where: short stacking energy: -514.685 Base-Backbone interact. energy: 1.890 local terms energy: -607.938080 where: bonds (distance) C4'-P energy: -134.745 bonds (distance) P-C4' energy: -136.692 flat angles C4'-P-C4' energy: -131.711 flat angles P-C4'-P energy: -82.771 tors. eta vs tors. theta energy: -122.019 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2938.299211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.299211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.500667 (E_RNA) where: Base-Base interactions energy: -2045.494 where: short stacking energy: -859.944 Base-Backbone interact. energy: -5.171 local terms energy: -888.835877 where: bonds (distance) C4'-P energy: -159.232 bonds (distance) P-C4' energy: -157.461 flat angles C4'-P-C4' energy: -187.079 flat angles P-C4'-P energy: -117.873 tors. eta vs tors. theta energy: -267.190 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2816.067644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.067644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.039106 (E_RNA) where: Base-Base interactions energy: -1945.053 where: short stacking energy: -795.426 Base-Backbone interact. energy: -4.921 local terms energy: -867.064771 where: bonds (distance) C4'-P energy: -166.120 bonds (distance) P-C4' energy: -165.460 flat angles C4'-P-C4' energy: -188.826 flat angles P-C4'-P energy: -124.071 tors. eta vs tors. theta energy: -222.588 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2704.051781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.051781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.132285 (E_RNA) where: Base-Base interactions energy: -1858.116 where: short stacking energy: -796.472 Base-Backbone interact. energy: -2.686 local terms energy: -845.330283 where: bonds (distance) C4'-P energy: -143.372 bonds (distance) P-C4' energy: -166.652 flat angles C4'-P-C4' energy: -186.900 flat angles P-C4'-P energy: -124.100 tors. eta vs tors. theta energy: -224.307 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2538.726113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.726113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.465250 (E_RNA) where: Base-Base interactions energy: -1754.849 where: short stacking energy: -765.605 Base-Backbone interact. energy: 0.321 local terms energy: -786.937694 where: bonds (distance) C4'-P energy: -136.692 bonds (distance) P-C4' energy: -166.202 flat angles C4'-P-C4' energy: -168.939 flat angles P-C4'-P energy: -97.270 tors. eta vs tors. theta energy: -217.834 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: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2491.927313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.927313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.950449 (E_RNA) where: Base-Base interactions energy: -1735.708 where: short stacking energy: -709.135 Base-Backbone interact. energy: -5.071 local terms energy: -753.171622 where: bonds (distance) C4'-P energy: -142.454 bonds (distance) P-C4' energy: -129.661 flat angles C4'-P-C4' energy: -167.786 flat angles P-C4'-P energy: -112.394 tors. eta vs tors. theta energy: -200.877 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -2326.754166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.754166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.377045 (E_RNA) where: Base-Base interactions energy: -1583.517 where: short stacking energy: -672.559 Base-Backbone interact. energy: 7.822 local terms energy: -752.682133 where: bonds (distance) C4'-P energy: -137.926 bonds (distance) P-C4' energy: -152.687 flat angles C4'-P-C4' energy: -172.122 flat angles P-C4'-P energy: -104.490 tors. eta vs tors. theta energy: -185.457 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -2037.588965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.588965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.212128 (E_RNA) where: Base-Base interactions energy: -1352.390 where: short stacking energy: -558.051 Base-Backbone interact. energy: 0.555 local terms energy: -689.377689 where: bonds (distance) C4'-P energy: -128.975 bonds (distance) P-C4' energy: -158.083 flat angles C4'-P-C4' energy: -153.117 flat angles P-C4'-P energy: -99.909 tors. eta vs tors. theta energy: -149.294 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1966.221619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.221619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.419471 (E_RNA) where: Base-Base interactions energy: -1340.054 where: short stacking energy: -567.091 Base-Backbone interact. energy: 0.109 local terms energy: -628.474719 where: bonds (distance) C4'-P energy: -132.739 bonds (distance) P-C4' energy: -121.681 flat angles C4'-P-C4' energy: -149.510 flat angles P-C4'-P energy: -75.544 tors. eta vs tors. theta energy: -149.000 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1908.159580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.159580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.832018 (E_RNA) where: Base-Base interactions energy: -1280.534 where: short stacking energy: -537.933 Base-Backbone interact. energy: -2.173 local terms energy: -629.124574 where: bonds (distance) C4'-P energy: -143.084 bonds (distance) P-C4' energy: -118.925 flat angles C4'-P-C4' energy: -139.860 flat angles P-C4'-P energy: -86.788 tors. eta vs tors. theta energy: -140.468 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1838.632088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.632088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.038851 (E_RNA) where: Base-Base interactions energy: -1252.052 where: short stacking energy: -514.547 Base-Backbone interact. energy: -3.217 local terms energy: -586.769604 where: bonds (distance) C4'-P energy: -113.257 bonds (distance) P-C4' energy: -122.537 flat angles C4'-P-C4' energy: -136.179 flat angles P-C4'-P energy: -86.710 tors. eta vs tors. theta energy: -128.086 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2951.408474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.408474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.530442 (E_RNA) where: Base-Base interactions energy: -2050.521 where: short stacking energy: -859.309 Base-Backbone interact. energy: -1.375 local terms energy: -900.634431 where: bonds (distance) C4'-P energy: -149.002 bonds (distance) P-C4' energy: -169.565 flat angles C4'-P-C4' energy: -192.649 flat angles P-C4'-P energy: -129.141 tors. eta vs tors. theta energy: -260.279 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2796.025986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.025986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.621143 (E_RNA) where: Base-Base interactions energy: -1955.214 where: short stacking energy: -826.898 Base-Backbone interact. energy: 3.216 local terms energy: -845.622981 where: bonds (distance) C4'-P energy: -155.677 bonds (distance) P-C4' energy: -152.393 flat angles C4'-P-C4' energy: -188.506 flat angles P-C4'-P energy: -116.944 tors. eta vs tors. theta energy: -232.103 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2682.263007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.263007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.393798 (E_RNA) where: Base-Base interactions energy: -1870.416 where: short stacking energy: -788.786 Base-Backbone interact. energy: 0.361 local terms energy: -814.339371 where: bonds (distance) C4'-P energy: -142.234 bonds (distance) P-C4' energy: -159.310 flat angles C4'-P-C4' energy: -164.683 flat angles P-C4'-P energy: -131.453 tors. eta vs tors. theta energy: -216.660 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2533.274357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.274357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.049482 (E_RNA) where: Base-Base interactions energy: -1759.357 where: short stacking energy: -742.055 Base-Backbone interact. energy: -0.023 local terms energy: -775.669797 where: bonds (distance) C4'-P energy: -138.241 bonds (distance) P-C4' energy: -136.532 flat angles C4'-P-C4' energy: -165.417 flat angles P-C4'-P energy: -116.683 tors. eta vs tors. theta energy: -218.796 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2500.390881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.390881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.774696 (E_RNA) where: Base-Base interactions energy: -1761.682 where: short stacking energy: -744.271 Base-Backbone interact. energy: -3.275 local terms energy: -736.817878 where: bonds (distance) C4'-P energy: -129.305 bonds (distance) P-C4' energy: -133.831 flat angles C4'-P-C4' energy: -165.730 flat angles P-C4'-P energy: -114.251 tors. eta vs tors. theta energy: -193.701 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -2305.601583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.601583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.547332 (E_RNA) where: Base-Base interactions energy: -1610.700 where: short stacking energy: -649.420 Base-Backbone interact. energy: -0.616 local terms energy: -696.231211 where: bonds (distance) C4'-P energy: -152.905 bonds (distance) P-C4' energy: -134.610 flat angles C4'-P-C4' energy: -153.731 flat angles P-C4'-P energy: -88.248 tors. eta vs tors. theta energy: -166.737 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -2054.717267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.717267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.665031 (E_RNA) where: Base-Base interactions energy: -1413.867 where: short stacking energy: -584.726 Base-Backbone interact. energy: 2.868 local terms energy: -646.665785 where: bonds (distance) C4'-P energy: -139.962 bonds (distance) P-C4' energy: -144.605 flat angles C4'-P-C4' energy: -143.769 flat angles P-C4'-P energy: -81.228 tors. eta vs tors. theta energy: -137.103 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1960.714109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.714109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.212263 (E_RNA) where: Base-Base interactions energy: -1321.937 where: short stacking energy: -555.030 Base-Backbone interact. energy: -3.403 local terms energy: -637.872696 where: bonds (distance) C4'-P energy: -126.954 bonds (distance) P-C4' energy: -138.659 flat angles C4'-P-C4' energy: -141.494 flat angles P-C4'-P energy: -88.201 tors. eta vs tors. theta energy: -142.565 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: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1966.301112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.301112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.613931 (E_RNA) where: Base-Base interactions energy: -1337.573 where: short stacking energy: -599.206 Base-Backbone interact. energy: 5.795 local terms energy: -636.835960 where: bonds (distance) C4'-P energy: -124.367 bonds (distance) P-C4' energy: -132.639 flat angles C4'-P-C4' energy: -148.805 flat angles P-C4'-P energy: -72.658 tors. eta vs tors. theta energy: -158.367 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1869.019067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.019067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.430798 (E_RNA) where: Base-Base interactions energy: -1273.239 where: short stacking energy: -512.125 Base-Backbone interact. energy: -2.266 local terms energy: -595.925969 where: bonds (distance) C4'-P energy: -119.927 bonds (distance) P-C4' energy: -142.612 flat angles C4'-P-C4' energy: -131.082 flat angles P-C4'-P energy: -77.840 tors. eta vs tors. theta energy: -124.464 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2913.989058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.989058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.070819 (E_RNA) where: Base-Base interactions energy: -2031.444 where: short stacking energy: -829.206 Base-Backbone interact. energy: -5.682 local terms energy: -877.945212 where: bonds (distance) C4'-P energy: -167.795 bonds (distance) P-C4' energy: -161.504 flat angles C4'-P-C4' energy: -184.001 flat angles P-C4'-P energy: -125.955 tors. eta vs tors. theta energy: -238.691 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2816.678988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.678988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.936516 (E_RNA) where: Base-Base interactions energy: -2000.707 where: short stacking energy: -835.601 Base-Backbone interact. energy: 1.417 local terms energy: -818.647418 where: bonds (distance) C4'-P energy: -154.582 bonds (distance) P-C4' energy: -140.279 flat angles C4'-P-C4' energy: -170.701 flat angles P-C4'-P energy: -122.449 tors. eta vs tors. theta energy: -230.636 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2710.173933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.173933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.094045 (E_RNA) where: Base-Base interactions energy: -1876.859 where: short stacking energy: -811.592 Base-Backbone interact. energy: 1.155 local terms energy: -835.389967 where: bonds (distance) C4'-P energy: -159.656 bonds (distance) P-C4' energy: -161.634 flat angles C4'-P-C4' energy: -171.777 flat angles P-C4'-P energy: -108.754 tors. eta vs tors. theta energy: -233.568 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2605.164326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.164326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.023961 (E_RNA) where: Base-Base interactions energy: -1772.789 where: short stacking energy: -756.294 Base-Backbone interact. energy: -2.454 local terms energy: -831.780777 where: bonds (distance) C4'-P energy: -153.970 bonds (distance) P-C4' energy: -161.584 flat angles C4'-P-C4' energy: -169.868 flat angles P-C4'-P energy: -121.230 tors. eta vs tors. theta energy: -225.128 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2532.989248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.989248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.116138 (E_RNA) where: Base-Base interactions energy: -1775.607 where: short stacking energy: -748.719 Base-Backbone interact. energy: -3.891 local terms energy: -754.618219 where: bonds (distance) C4'-P energy: -134.317 bonds (distance) P-C4' energy: -129.883 flat angles C4'-P-C4' energy: -161.944 flat angles P-C4'-P energy: -110.184 tors. eta vs tors. theta energy: -218.290 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: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -2274.545815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.545815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.877503 (E_RNA) where: Base-Base interactions energy: -1572.795 where: short stacking energy: -657.811 Base-Backbone interact. energy: -3.129 local terms energy: -700.954074 where: bonds (distance) C4'-P energy: -124.774 bonds (distance) P-C4' energy: -120.673 flat angles C4'-P-C4' energy: -180.051 flat angles P-C4'-P energy: -102.020 tors. eta vs tors. theta energy: -173.436 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: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -2099.937087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.937087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.863102 (E_RNA) where: Base-Base interactions energy: -1419.467 where: short stacking energy: -580.355 Base-Backbone interact. energy: -3.258 local terms energy: -680.138216 where: bonds (distance) C4'-P energy: -150.277 bonds (distance) P-C4' energy: -124.472 flat angles C4'-P-C4' energy: -158.907 flat angles P-C4'-P energy: -89.802 tors. eta vs tors. theta energy: -156.681 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: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -2084.572788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.572788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.876915 (E_RNA) where: Base-Base interactions energy: -1426.217 where: short stacking energy: -605.148 Base-Backbone interact. energy: 4.250 local terms energy: -665.909527 where: bonds (distance) C4'-P energy: -124.973 bonds (distance) P-C4' energy: -140.509 flat angles C4'-P-C4' energy: -141.378 flat angles P-C4'-P energy: -101.977 tors. eta vs tors. theta energy: -157.073 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: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1947.281429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.281429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.791836 (E_RNA) where: Base-Base interactions energy: -1315.007 where: short stacking energy: -560.742 Base-Backbone interact. energy: -0.669 local terms energy: -633.115289 where: bonds (distance) C4'-P energy: -142.548 bonds (distance) P-C4' energy: -142.395 flat angles C4'-P-C4' energy: -126.308 flat angles P-C4'-P energy: -79.485 tors. eta vs tors. theta energy: -142.379 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1846.727589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.727589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.021313 (E_RNA) where: Base-Base interactions energy: -1259.413 where: short stacking energy: -516.969 Base-Backbone interact. energy: -0.589 local terms energy: -590.018797 where: bonds (distance) C4'-P energy: -128.760 bonds (distance) P-C4' energy: -128.111 flat angles C4'-P-C4' energy: -140.336 flat angles P-C4'-P energy: -81.091 tors. eta vs tors. theta energy: -111.721 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2945.677550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.677550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.765660 (E_RNA) where: Base-Base interactions energy: -2078.167 where: short stacking energy: -865.974 Base-Backbone interact. energy: 3.977 local terms energy: -872.575323 where: bonds (distance) C4'-P energy: -165.003 bonds (distance) P-C4' energy: -148.376 flat angles C4'-P-C4' energy: -189.873 flat angles P-C4'-P energy: -117.330 tors. eta vs tors. theta energy: -251.993 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2791.654724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.654724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.495359 (E_RNA) where: Base-Base interactions energy: -1919.492 where: short stacking energy: -820.898 Base-Backbone interact. energy: -3.065 local terms energy: -870.938420 where: bonds (distance) C4'-P energy: -163.182 bonds (distance) P-C4' energy: -154.863 flat angles C4'-P-C4' energy: -170.608 flat angles P-C4'-P energy: -135.017 tors. eta vs tors. theta energy: -247.268 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2734.683650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.683650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.707076 (E_RNA) where: Base-Base interactions energy: -1920.389 where: short stacking energy: -781.593 Base-Backbone interact. energy: -2.123 local terms energy: -813.194462 where: bonds (distance) C4'-P energy: -152.640 bonds (distance) P-C4' energy: -139.372 flat angles C4'-P-C4' energy: -177.942 flat angles P-C4'-P energy: -120.655 tors. eta vs tors. theta energy: -222.585 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2529.780773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.780773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.491650 (E_RNA) where: Base-Base interactions energy: -1748.759 where: short stacking energy: -735.602 Base-Backbone interact. energy: 3.821 local terms energy: -786.553579 where: bonds (distance) C4'-P energy: -146.506 bonds (distance) P-C4' energy: -143.094 flat angles C4'-P-C4' energy: -170.179 flat angles P-C4'-P energy: -120.960 tors. eta vs tors. theta energy: -205.815 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2446.461603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.461603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.883118 (E_RNA) where: Base-Base interactions energy: -1693.496 where: short stacking energy: -732.682 Base-Backbone interact. energy: 3.697 local terms energy: -758.084125 where: bonds (distance) C4'-P energy: -153.334 bonds (distance) P-C4' energy: -139.123 flat angles C4'-P-C4' energy: -168.499 flat angles P-C4'-P energy: -107.933 tors. eta vs tors. theta energy: -189.195 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2356.599078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.599078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.125990 (E_RNA) where: Base-Base interactions energy: -1607.647 where: short stacking energy: -648.096 Base-Backbone interact. energy: -4.865 local terms energy: -745.613703 where: bonds (distance) C4'-P energy: -137.473 bonds (distance) P-C4' energy: -155.748 flat angles C4'-P-C4' energy: -151.353 flat angles P-C4'-P energy: -116.429 tors. eta vs tors. theta energy: -184.610 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -2078.018314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.018314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.206213 (E_RNA) where: Base-Base interactions energy: -1406.700 where: short stacking energy: -628.164 Base-Backbone interact. energy: 1.364 local terms energy: -675.870001 where: bonds (distance) C4'-P energy: -119.109 bonds (distance) P-C4' energy: -142.858 flat angles C4'-P-C4' energy: -156.619 flat angles P-C4'-P energy: -93.504 tors. eta vs tors. theta energy: -163.781 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -2146.636151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.636151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.496272 (E_RNA) where: Base-Base interactions energy: -1514.558 where: short stacking energy: -646.856 Base-Backbone interact. energy: 2.684 local terms energy: -637.622520 where: bonds (distance) C4'-P energy: -109.711 bonds (distance) P-C4' energy: -130.369 flat angles C4'-P-C4' energy: -154.127 flat angles P-C4'-P energy: -79.489 tors. eta vs tors. theta energy: -163.927 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1879.686021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.686021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.739973 (E_RNA) where: Base-Base interactions energy: -1305.046 where: short stacking energy: -518.675 Base-Backbone interact. energy: -2.431 local terms energy: -579.262718 where: bonds (distance) C4'-P energy: -127.942 bonds (distance) P-C4' energy: -131.869 flat angles C4'-P-C4' energy: -138.448 flat angles P-C4'-P energy: -56.606 tors. eta vs tors. theta energy: -124.398 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1858.753554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.753554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.663142 (E_RNA) where: Base-Base interactions energy: -1256.934 where: short stacking energy: -523.153 Base-Backbone interact. energy: -0.811 local terms energy: -604.917690 where: bonds (distance) C4'-P energy: -131.046 bonds (distance) P-C4' energy: -133.233 flat angles C4'-P-C4' energy: -143.004 flat angles P-C4'-P energy: -74.139 tors. eta vs tors. theta energy: -123.495 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2959.443597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.443597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.094843 (E_RNA) where: Base-Base interactions energy: -2055.246 where: short stacking energy: -855.862 Base-Backbone interact. energy: -5.775 local terms energy: -900.073140 where: bonds (distance) C4'-P energy: -164.989 bonds (distance) P-C4' energy: -171.177 flat angles C4'-P-C4' energy: -184.418 flat angles P-C4'-P energy: -119.491 tors. eta vs tors. theta energy: -259.998 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2775.408834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.408834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.832854 (E_RNA) where: Base-Base interactions energy: -1923.498 where: short stacking energy: -802.608 Base-Backbone interact. energy: -0.595 local terms energy: -852.739479 where: bonds (distance) C4'-P energy: -150.355 bonds (distance) P-C4' energy: -172.097 flat angles C4'-P-C4' energy: -190.792 flat angles P-C4'-P energy: -114.033 tors. eta vs tors. theta energy: -225.462 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2780.778073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.778073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.309284 (E_RNA) where: Base-Base interactions energy: -1919.159 where: short stacking energy: -777.806 Base-Backbone interact. energy: -1.976 local terms energy: -861.173895 where: bonds (distance) C4'-P energy: -152.358 bonds (distance) P-C4' energy: -156.113 flat angles C4'-P-C4' energy: -184.711 flat angles P-C4'-P energy: -125.174 tors. eta vs tors. theta energy: -242.818 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2533.059613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.059613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.678145 (E_RNA) where: Base-Base interactions energy: -1767.658 where: short stacking energy: -763.836 Base-Backbone interact. energy: -4.098 local terms energy: -763.921496 where: bonds (distance) C4'-P energy: -160.212 bonds (distance) P-C4' energy: -151.201 flat angles C4'-P-C4' energy: -161.938 flat angles P-C4'-P energy: -92.445 tors. eta vs tors. theta energy: -198.126 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: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2412.358268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.358268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.300952 (E_RNA) where: Base-Base interactions energy: -1652.762 where: short stacking energy: -690.994 Base-Backbone interact. energy: 3.364 local terms energy: -764.903055 where: bonds (distance) C4'-P energy: -140.335 bonds (distance) P-C4' energy: -131.471 flat angles C4'-P-C4' energy: -172.362 flat angles P-C4'-P energy: -124.667 tors. eta vs tors. theta energy: -196.068 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2355.178717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.178717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.368563 (E_RNA) where: Base-Base interactions energy: -1626.867 where: short stacking energy: -664.203 Base-Backbone interact. energy: -4.534 local terms energy: -724.967937 where: bonds (distance) C4'-P energy: -134.197 bonds (distance) P-C4' energy: -144.722 flat angles C4'-P-C4' energy: -165.705 flat angles P-C4'-P energy: -109.000 tors. eta vs tors. theta energy: -171.344 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -2164.652584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.652584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.490206 (E_RNA) where: Base-Base interactions energy: -1478.744 where: short stacking energy: -620.837 Base-Backbone interact. energy: 1.553 local terms energy: -689.300031 where: bonds (distance) C4'-P energy: -138.670 bonds (distance) P-C4' energy: -131.100 flat angles C4'-P-C4' energy: -157.449 flat angles P-C4'-P energy: -95.844 tors. eta vs tors. theta energy: -166.237 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -2001.004488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.004488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.897944 (E_RNA) where: Base-Base interactions energy: -1310.808 where: short stacking energy: -561.647 Base-Backbone interact. energy: -2.438 local terms energy: -690.651876 where: bonds (distance) C4'-P energy: -142.719 bonds (distance) P-C4' energy: -151.543 flat angles C4'-P-C4' energy: -148.919 flat angles P-C4'-P energy: -99.120 tors. eta vs tors. theta energy: -148.351 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1891.122275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.122275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.796761 (E_RNA) where: Base-Base interactions energy: -1259.326 where: short stacking energy: -518.560 Base-Backbone interact. energy: -2.142 local terms energy: -633.328087 where: bonds (distance) C4'-P energy: -103.232 bonds (distance) P-C4' energy: -150.021 flat angles C4'-P-C4' energy: -140.770 flat angles P-C4'-P energy: -102.069 tors. eta vs tors. theta energy: -137.236 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: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1833.998320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.998320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.226199 (E_RNA) where: Base-Base interactions energy: -1269.416 where: short stacking energy: -529.364 Base-Backbone interact. energy: -2.318 local terms energy: -570.492142 where: bonds (distance) C4'-P energy: -131.561 bonds (distance) P-C4' energy: -119.965 flat angles C4'-P-C4' energy: -135.810 flat angles P-C4'-P energy: -65.020 tors. eta vs tors. theta energy: -118.136 Dist. restrs. and SS energy: 8.228 (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: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2937.033224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.033224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.211378 (E_RNA) where: Base-Base interactions energy: -2032.376 where: short stacking energy: -851.335 Base-Backbone interact. energy: -7.525 local terms energy: -898.310468 where: bonds (distance) C4'-P energy: -169.286 bonds (distance) P-C4' energy: -160.798 flat angles C4'-P-C4' energy: -190.025 flat angles P-C4'-P energy: -125.984 tors. eta vs tors. theta energy: -252.218 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2811.479111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.479111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.250998 (E_RNA) where: Base-Base interactions energy: -1959.173 where: short stacking energy: -805.417 Base-Backbone interact. energy: 1.542 local terms energy: -855.619660 where: bonds (distance) C4'-P energy: -149.987 bonds (distance) P-C4' energy: -166.808 flat angles C4'-P-C4' energy: -183.251 flat angles P-C4'-P energy: -126.586 tors. eta vs tors. theta energy: -228.987 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2683.260932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.260932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.797548 (E_RNA) where: Base-Base interactions energy: -1874.787 where: short stacking energy: -781.314 Base-Backbone interact. energy: -4.239 local terms energy: -805.771440 where: bonds (distance) C4'-P energy: -143.063 bonds (distance) P-C4' energy: -156.776 flat angles C4'-P-C4' energy: -168.935 flat angles P-C4'-P energy: -113.259 tors. eta vs tors. theta energy: -223.738 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2519.846978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.846978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.689512 (E_RNA) where: Base-Base interactions energy: -1725.540 where: short stacking energy: -735.974 Base-Backbone interact. energy: -1.084 local terms energy: -796.065249 where: bonds (distance) C4'-P energy: -122.264 bonds (distance) P-C4' energy: -162.571 flat angles C4'-P-C4' energy: -176.103 flat angles P-C4'-P energy: -120.595 tors. eta vs tors. theta energy: -214.533 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2375.860320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.860320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.960415 (E_RNA) where: Base-Base interactions energy: -1620.500 where: short stacking energy: -683.963 Base-Backbone interact. energy: 1.401 local terms energy: -758.861720 where: bonds (distance) C4'-P energy: -138.474 bonds (distance) P-C4' energy: -154.396 flat angles C4'-P-C4' energy: -175.126 flat angles P-C4'-P energy: -106.083 tors. eta vs tors. theta energy: -184.782 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2353.766178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.766178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.823969 (E_RNA) where: Base-Base interactions energy: -1628.498 where: short stacking energy: -671.945 Base-Backbone interact. energy: -2.061 local terms energy: -724.265195 where: bonds (distance) C4'-P energy: -121.335 bonds (distance) P-C4' energy: -146.412 flat angles C4'-P-C4' energy: -165.429 flat angles P-C4'-P energy: -98.677 tors. eta vs tors. theta energy: -192.412 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -2199.542032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.542032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.632941 (E_RNA) where: Base-Base interactions energy: -1500.180 where: short stacking energy: -605.315 Base-Backbone interact. energy: -1.553 local terms energy: -698.899550 where: bonds (distance) C4'-P energy: -143.606 bonds (distance) P-C4' energy: -128.237 flat angles C4'-P-C4' energy: -162.486 flat angles P-C4'-P energy: -99.991 tors. eta vs tors. theta energy: -164.580 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -2064.046307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.046307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.824586 (E_RNA) where: Base-Base interactions energy: -1402.334 where: short stacking energy: -589.086 Base-Backbone interact. energy: -3.398 local terms energy: -661.092510 where: bonds (distance) C4'-P energy: -128.516 bonds (distance) P-C4' energy: -129.327 flat angles C4'-P-C4' energy: -137.970 flat angles P-C4'-P energy: -106.069 tors. eta vs tors. theta energy: -159.210 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1889.154266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.154266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.423856 (E_RNA) where: Base-Base interactions energy: -1314.590 where: short stacking energy: -561.433 Base-Backbone interact. energy: 1.597 local terms energy: -582.430750 where: bonds (distance) C4'-P energy: -133.348 bonds (distance) P-C4' energy: -124.759 flat angles C4'-P-C4' energy: -124.069 flat angles P-C4'-P energy: -77.426 tors. eta vs tors. theta energy: -122.828 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1871.736289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.736289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.168520 (E_RNA) where: Base-Base interactions energy: -1255.030 where: short stacking energy: -515.649 Base-Backbone interact. energy: -0.689 local terms energy: -620.449014 where: bonds (distance) C4'-P energy: -140.746 bonds (distance) P-C4' energy: -116.453 flat angles C4'-P-C4' energy: -143.688 flat angles P-C4'-P energy: -86.118 tors. eta vs tors. theta energy: -133.445 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2938.486021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.486021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.011959 (E_RNA) where: Base-Base interactions energy: -2057.571 where: short stacking energy: -858.279 Base-Backbone interact. energy: -4.887 local terms energy: -877.554282 where: bonds (distance) C4'-P energy: -144.935 bonds (distance) P-C4' energy: -159.851 flat angles C4'-P-C4' energy: -188.858 flat angles P-C4'-P energy: -124.278 tors. eta vs tors. theta energy: -259.632 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2813.761763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.761763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.285452 (E_RNA) where: Base-Base interactions energy: -1967.320 where: short stacking energy: -816.277 Base-Backbone interact. energy: -3.965 local terms energy: -844.000239 where: bonds (distance) C4'-P energy: -160.200 bonds (distance) P-C4' energy: -161.490 flat angles C4'-P-C4' energy: -164.064 flat angles P-C4'-P energy: -124.014 tors. eta vs tors. theta energy: -234.232 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2680.816644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.816644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.419842 (E_RNA) where: Base-Base interactions energy: -1852.128 where: short stacking energy: -786.825 Base-Backbone interact. energy: 0.294 local terms energy: -830.585559 where: bonds (distance) C4'-P energy: -156.732 bonds (distance) P-C4' energy: -152.347 flat angles C4'-P-C4' energy: -171.974 flat angles P-C4'-P energy: -118.450 tors. eta vs tors. theta energy: -231.083 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2561.272209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.272209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.724157 (E_RNA) where: Base-Base interactions energy: -1757.007 where: short stacking energy: -754.386 Base-Backbone interact. energy: -1.305 local terms energy: -804.412421 where: bonds (distance) C4'-P energy: -143.886 bonds (distance) P-C4' energy: -151.150 flat angles C4'-P-C4' energy: -172.570 flat angles P-C4'-P energy: -119.052 tors. eta vs tors. theta energy: -217.754 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2398.170376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.170376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.780162 (E_RNA) where: Base-Base interactions energy: -1631.112 where: short stacking energy: -676.022 Base-Backbone interact. energy: 0.054 local terms energy: -768.722075 where: bonds (distance) C4'-P energy: -155.465 bonds (distance) P-C4' energy: -143.752 flat angles C4'-P-C4' energy: -166.023 flat angles P-C4'-P energy: -111.511 tors. eta vs tors. theta energy: -191.971 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -2335.300478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.300478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.580326 (E_RNA) where: Base-Base interactions energy: -1626.491 where: short stacking energy: -669.960 Base-Backbone interact. energy: -0.433 local terms energy: -709.656407 where: bonds (distance) C4'-P energy: -136.399 bonds (distance) P-C4' energy: -115.049 flat angles C4'-P-C4' energy: -161.687 flat angles P-C4'-P energy: -109.334 tors. eta vs tors. theta energy: -187.187 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -2188.588934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.588934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.863916 (E_RNA) where: Base-Base interactions energy: -1517.786 where: short stacking energy: -621.877 Base-Backbone interact. energy: 2.463 local terms energy: -675.540897 where: bonds (distance) C4'-P energy: -145.159 bonds (distance) P-C4' energy: -128.019 flat angles C4'-P-C4' energy: -143.844 flat angles P-C4'-P energy: -93.800 tors. eta vs tors. theta energy: -164.719 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -2009.533897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.533897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.753926 (E_RNA) where: Base-Base interactions energy: -1362.359 where: short stacking energy: -581.996 Base-Backbone interact. energy: -1.646 local terms energy: -648.748435 where: bonds (distance) C4'-P energy: -112.190 bonds (distance) P-C4' energy: -155.512 flat angles C4'-P-C4' energy: -131.415 flat angles P-C4'-P energy: -95.430 tors. eta vs tors. theta energy: -154.200 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: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1873.609409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.609409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.655729 (E_RNA) where: Base-Base interactions energy: -1251.199 where: short stacking energy: -527.302 Base-Backbone interact. energy: 1.477 local terms energy: -627.934036 where: bonds (distance) C4'-P energy: -131.524 bonds (distance) P-C4' energy: -125.985 flat angles C4'-P-C4' energy: -138.598 flat angles P-C4'-P energy: -88.734 tors. eta vs tors. theta energy: -143.094 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1880.565832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.565832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.912889 (E_RNA) where: Base-Base interactions energy: -1302.772 where: short stacking energy: -516.873 Base-Backbone interact. energy: 1.075 local terms energy: -581.216373 where: bonds (distance) C4'-P energy: -106.436 bonds (distance) P-C4' energy: -141.683 flat angles C4'-P-C4' energy: -110.078 flat angles P-C4'-P energy: -97.792 tors. eta vs tors. theta energy: -125.228 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: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2963.158754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.158754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.418772 (E_RNA) where: Base-Base interactions energy: -2039.842 where: short stacking energy: -854.908 Base-Backbone interact. energy: -5.785 local terms energy: -919.791605 where: bonds (distance) C4'-P energy: -161.811 bonds (distance) P-C4' energy: -166.291 flat angles C4'-P-C4' energy: -191.909 flat angles P-C4'-P energy: -136.338 tors. eta vs tors. theta energy: -263.442 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2824.702974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.702974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.017765 (E_RNA) where: Base-Base interactions energy: -1971.603 where: short stacking energy: -800.186 Base-Backbone interact. energy: -1.177 local terms energy: -853.237843 where: bonds (distance) C4'-P energy: -151.480 bonds (distance) P-C4' energy: -168.071 flat angles C4'-P-C4' energy: -181.565 flat angles P-C4'-P energy: -110.315 tors. eta vs tors. theta energy: -241.807 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2721.533945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.533945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.893368 (E_RNA) where: Base-Base interactions energy: -1868.814 where: short stacking energy: -776.590 Base-Backbone interact. energy: 3.448 local terms energy: -857.526948 where: bonds (distance) C4'-P energy: -168.349 bonds (distance) P-C4' energy: -145.894 flat angles C4'-P-C4' energy: -181.231 flat angles P-C4'-P energy: -135.698 tors. eta vs tors. theta energy: -226.355 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2592.710764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.710764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.495291 (E_RNA) where: Base-Base interactions energy: -1759.103 where: short stacking energy: -771.210 Base-Backbone interact. energy: 0.429 local terms energy: -835.821328 where: bonds (distance) C4'-P energy: -163.505 bonds (distance) P-C4' energy: -154.525 flat angles C4'-P-C4' energy: -184.041 flat angles P-C4'-P energy: -109.913 tors. eta vs tors. theta energy: -223.837 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2466.859133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.859133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.401550 (E_RNA) where: Base-Base interactions energy: -1688.265 where: short stacking energy: -711.122 Base-Backbone interact. energy: -0.028 local terms energy: -781.107775 where: bonds (distance) C4'-P energy: -138.718 bonds (distance) P-C4' energy: -139.606 flat angles C4'-P-C4' energy: -189.954 flat angles P-C4'-P energy: -105.204 tors. eta vs tors. theta energy: -207.626 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -2339.463591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.463591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.371803 (E_RNA) where: Base-Base interactions energy: -1606.493 where: short stacking energy: -691.888 Base-Backbone interact. energy: -3.027 local terms energy: -731.852116 where: bonds (distance) C4'-P energy: -137.845 bonds (distance) P-C4' energy: -146.247 flat angles C4'-P-C4' energy: -163.039 flat angles P-C4'-P energy: -100.588 tors. eta vs tors. theta energy: -184.134 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -2214.192977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.192977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.151889 (E_RNA) where: Base-Base interactions energy: -1512.282 where: short stacking energy: -638.171 Base-Backbone interact. energy: -3.927 local terms energy: -699.942941 where: bonds (distance) C4'-P energy: -141.198 bonds (distance) P-C4' energy: -137.170 flat angles C4'-P-C4' energy: -142.726 flat angles P-C4'-P energy: -101.673 tors. eta vs tors. theta energy: -177.175 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: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1996.450964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.450964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.059466 (E_RNA) where: Base-Base interactions energy: -1353.177 where: short stacking energy: -561.162 Base-Backbone interact. energy: -3.034 local terms energy: -642.848320 where: bonds (distance) C4'-P energy: -111.177 bonds (distance) P-C4' energy: -143.533 flat angles C4'-P-C4' energy: -138.114 flat angles P-C4'-P energy: -87.874 tors. eta vs tors. theta energy: -162.150 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1859.870978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.870978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.003873 (E_RNA) where: Base-Base interactions energy: -1234.618 where: short stacking energy: -488.278 Base-Backbone interact. energy: -2.709 local terms energy: -627.677334 where: bonds (distance) C4'-P energy: -126.884 bonds (distance) P-C4' energy: -140.005 flat angles C4'-P-C4' energy: -159.384 flat angles P-C4'-P energy: -80.893 tors. eta vs tors. theta energy: -120.511 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1882.477483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.477483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.280772 (E_RNA) where: Base-Base interactions energy: -1278.393 where: short stacking energy: -533.035 Base-Backbone interact. energy: -2.579 local terms energy: -605.309224 where: bonds (distance) C4'-P energy: -111.600 bonds (distance) P-C4' energy: -140.730 flat angles C4'-P-C4' energy: -131.761 flat angles P-C4'-P energy: -88.179 tors. eta vs tors. theta energy: -133.038 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: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2938.065517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.065517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.724901 (E_RNA) where: Base-Base interactions energy: -2072.156 where: short stacking energy: -859.199 Base-Backbone interact. energy: 3.568 local terms energy: -871.136667 where: bonds (distance) C4'-P energy: -148.758 bonds (distance) P-C4' energy: -171.275 flat angles C4'-P-C4' energy: -187.513 flat angles P-C4'-P energy: -111.169 tors. eta vs tors. theta energy: -252.421 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2789.555845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.555845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.200356 (E_RNA) where: Base-Base interactions energy: -1921.398 where: short stacking energy: -811.882 Base-Backbone interact. energy: -4.773 local terms energy: -865.028764 where: bonds (distance) C4'-P energy: -148.968 bonds (distance) P-C4' energy: -157.440 flat angles C4'-P-C4' energy: -195.321 flat angles P-C4'-P energy: -126.703 tors. eta vs tors. theta energy: -236.597 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2721.284190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.284190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.985104 (E_RNA) where: Base-Base interactions energy: -1862.603 where: short stacking energy: -808.061 Base-Backbone interact. energy: -3.456 local terms energy: -855.925765 where: bonds (distance) C4'-P energy: -167.330 bonds (distance) P-C4' energy: -154.382 flat angles C4'-P-C4' energy: -178.971 flat angles P-C4'-P energy: -120.745 tors. eta vs tors. theta energy: -234.497 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2572.103970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.103970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.560443 (E_RNA) where: Base-Base interactions energy: -1756.104 where: short stacking energy: -771.233 Base-Backbone interact. energy: -0.910 local terms energy: -816.546899 where: bonds (distance) C4'-P energy: -150.579 bonds (distance) P-C4' energy: -148.159 flat angles C4'-P-C4' energy: -177.071 flat angles P-C4'-P energy: -102.759 tors. eta vs tors. theta energy: -237.979 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2422.616473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.616473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.725376 (E_RNA) where: Base-Base interactions energy: -1668.492 where: short stacking energy: -693.277 Base-Backbone interact. energy: 6.065 local terms energy: -762.297426 where: bonds (distance) C4'-P energy: -142.523 bonds (distance) P-C4' energy: -144.868 flat angles C4'-P-C4' energy: -159.025 flat angles P-C4'-P energy: -106.458 tors. eta vs tors. theta energy: -209.425 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -2351.703434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.703434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.777644 (E_RNA) where: Base-Base interactions energy: -1601.686 where: short stacking energy: -660.633 Base-Backbone interact. energy: 1.729 local terms energy: -754.820070 where: bonds (distance) C4'-P energy: -146.081 bonds (distance) P-C4' energy: -132.465 flat angles C4'-P-C4' energy: -172.776 flat angles P-C4'-P energy: -108.753 tors. eta vs tors. theta energy: -194.745 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2167.914197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.914197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.090457 (E_RNA) where: Base-Base interactions energy: -1498.697 where: short stacking energy: -645.023 Base-Backbone interact. energy: -2.229 local terms energy: -669.165051 where: bonds (distance) C4'-P energy: -134.275 bonds (distance) P-C4' energy: -117.521 flat angles C4'-P-C4' energy: -127.938 flat angles P-C4'-P energy: -106.106 tors. eta vs tors. theta energy: -183.325 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -2040.145734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.145734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.275739 (E_RNA) where: Base-Base interactions energy: -1413.075 where: short stacking energy: -589.671 Base-Backbone interact. energy: 6.063 local terms energy: -636.263855 where: bonds (distance) C4'-P energy: -123.579 bonds (distance) P-C4' energy: -119.391 flat angles C4'-P-C4' energy: -142.786 flat angles P-C4'-P energy: -94.293 tors. eta vs tors. theta energy: -156.213 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1898.380863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.380863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.209145 (E_RNA) where: Base-Base interactions energy: -1284.988 where: short stacking energy: -546.347 Base-Backbone interact. energy: 4.215 local terms energy: -626.436078 where: bonds (distance) C4'-P energy: -132.895 bonds (distance) P-C4' energy: -139.099 flat angles C4'-P-C4' energy: -134.616 flat angles P-C4'-P energy: -83.224 tors. eta vs tors. theta energy: -136.602 Dist. restrs. and SS energy: 8.828 (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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1851.972788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.972788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.563317 (E_RNA) where: Base-Base interactions energy: -1266.197 where: short stacking energy: -519.540 Base-Backbone interact. energy: 3.863 local terms energy: -594.230049 where: bonds (distance) C4'-P energy: -107.948 bonds (distance) P-C4' energy: -126.257 flat angles C4'-P-C4' energy: -146.429 flat angles P-C4'-P energy: -94.794 tors. eta vs tors. theta energy: -118.802 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2914.850963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.850963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.428007 (E_RNA) where: Base-Base interactions energy: -2024.157 where: short stacking energy: -840.466 Base-Backbone interact. energy: -3.989 local terms energy: -888.281694 where: bonds (distance) C4'-P energy: -159.423 bonds (distance) P-C4' energy: -163.793 flat angles C4'-P-C4' energy: -197.482 flat angles P-C4'-P energy: -125.153 tors. eta vs tors. theta energy: -242.431 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2850.046293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.046293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.447855 (E_RNA) where: Base-Base interactions energy: -1995.796 where: short stacking energy: -825.788 Base-Backbone interact. energy: -2.563 local terms energy: -853.089325 where: bonds (distance) C4'-P energy: -142.518 bonds (distance) P-C4' energy: -157.386 flat angles C4'-P-C4' energy: -198.716 flat angles P-C4'-P energy: -121.602 tors. eta vs tors. theta energy: -232.867 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2704.639762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.639762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.425236 (E_RNA) where: Base-Base interactions energy: -1874.761 where: short stacking energy: -772.226 Base-Backbone interact. energy: 2.093 local terms energy: -833.757515 where: bonds (distance) C4'-P energy: -152.719 bonds (distance) P-C4' energy: -136.685 flat angles C4'-P-C4' energy: -193.894 flat angles P-C4'-P energy: -126.491 tors. eta vs tors. theta energy: -223.968 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2580.427376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.427376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.612552 (E_RNA) where: Base-Base interactions energy: -1749.739 where: short stacking energy: -737.706 Base-Backbone interact. energy: 0.560 local terms energy: -833.434363 where: bonds (distance) C4'-P energy: -151.624 bonds (distance) P-C4' energy: -143.442 flat angles C4'-P-C4' energy: -193.012 flat angles P-C4'-P energy: -118.192 tors. eta vs tors. theta energy: -227.165 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: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2402.355114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.355114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.211985 (E_RNA) where: Base-Base interactions energy: -1643.505 where: short stacking energy: -695.333 Base-Backbone interact. energy: 0.706 local terms energy: -761.412805 where: bonds (distance) C4'-P energy: -142.303 bonds (distance) P-C4' energy: -142.474 flat angles C4'-P-C4' energy: -160.291 flat angles P-C4'-P energy: -119.983 tors. eta vs tors. theta energy: -196.361 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2299.551903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.551903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.964253 (E_RNA) where: Base-Base interactions energy: -1562.113 where: short stacking energy: -652.098 Base-Backbone interact. energy: 2.760 local terms energy: -741.610502 where: bonds (distance) C4'-P energy: -138.652 bonds (distance) P-C4' energy: -140.381 flat angles C4'-P-C4' energy: -158.110 flat angles P-C4'-P energy: -113.096 tors. eta vs tors. theta energy: -191.372 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2173.436380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.436380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.781701 (E_RNA) where: Base-Base interactions energy: -1488.897 where: short stacking energy: -627.666 Base-Backbone interact. energy: -0.521 local terms energy: -687.363849 where: bonds (distance) C4'-P energy: -143.469 bonds (distance) P-C4' energy: -142.040 flat angles C4'-P-C4' energy: -152.930 flat angles P-C4'-P energy: -83.699 tors. eta vs tors. theta energy: -165.225 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: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -2069.081421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.081421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.462530 (E_RNA) where: Base-Base interactions energy: -1388.973 where: short stacking energy: -565.174 Base-Backbone interact. energy: -2.935 local terms energy: -679.554371 where: bonds (distance) C4'-P energy: -133.810 bonds (distance) P-C4' energy: -126.527 flat angles C4'-P-C4' energy: -157.596 flat angles P-C4'-P energy: -99.772 tors. eta vs tors. theta energy: -161.848 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: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1893.249999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.249999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.550712 (E_RNA) where: Base-Base interactions energy: -1282.479 where: short stacking energy: -553.788 Base-Backbone interact. energy: 3.178 local terms energy: -624.249678 where: bonds (distance) C4'-P energy: -132.409 bonds (distance) P-C4' energy: -137.272 flat angles C4'-P-C4' energy: -127.854 flat angles P-C4'-P energy: -90.158 tors. eta vs tors. theta energy: -136.556 Dist. restrs. and SS energy: 10.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1892.480279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.480279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.003422 (E_RNA) where: Base-Base interactions energy: -1287.409 where: short stacking energy: -519.309 Base-Backbone interact. energy: 3.162 local terms energy: -611.756195 where: bonds (distance) C4'-P energy: -133.922 bonds (distance) P-C4' energy: -118.840 flat angles C4'-P-C4' energy: -150.268 flat angles P-C4'-P energy: -84.472 tors. eta vs tors. theta energy: -124.253 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2932.865943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.865943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.117800 (E_RNA) where: Base-Base interactions energy: -2025.758 where: short stacking energy: -855.748 Base-Backbone interact. energy: -6.100 local terms energy: -902.259642 where: bonds (distance) C4'-P energy: -164.660 bonds (distance) P-C4' energy: -169.904 flat angles C4'-P-C4' energy: -194.881 flat angles P-C4'-P energy: -123.626 tors. eta vs tors. theta energy: -249.188 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2806.703295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.703295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.983630 (E_RNA) where: Base-Base interactions energy: -1943.822 where: short stacking energy: -786.552 Base-Backbone interact. energy: -5.537 local terms energy: -859.625185 where: bonds (distance) C4'-P energy: -152.063 bonds (distance) P-C4' energy: -155.436 flat angles C4'-P-C4' energy: -181.527 flat angles P-C4'-P energy: -132.592 tors. eta vs tors. theta energy: -238.007 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2734.812272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.812272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.086411 (E_RNA) where: Base-Base interactions energy: -1877.943 where: short stacking energy: -792.852 Base-Backbone interact. energy: 7.044 local terms energy: -866.187860 where: bonds (distance) C4'-P energy: -143.179 bonds (distance) P-C4' energy: -165.495 flat angles C4'-P-C4' energy: -189.190 flat angles P-C4'-P energy: -122.987 tors. eta vs tors. theta energy: -245.338 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: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2516.296136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.296136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.197948 (E_RNA) where: Base-Base interactions energy: -1737.302 where: short stacking energy: -741.253 Base-Backbone interact. energy: -1.171 local terms energy: -779.724631 where: bonds (distance) C4'-P energy: -121.444 bonds (distance) P-C4' energy: -154.072 flat angles C4'-P-C4' energy: -178.796 flat angles P-C4'-P energy: -118.866 tors. eta vs tors. theta energy: -206.547 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2399.068327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.068327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.168209 (E_RNA) where: Base-Base interactions energy: -1661.913 where: short stacking energy: -702.184 Base-Backbone interact. energy: -1.221 local terms energy: -738.033906 where: bonds (distance) C4'-P energy: -133.329 bonds (distance) P-C4' energy: -138.350 flat angles C4'-P-C4' energy: -159.582 flat angles P-C4'-P energy: -106.634 tors. eta vs tors. theta energy: -200.139 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2310.342620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.342620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.226885 (E_RNA) where: Base-Base interactions energy: -1595.553 where: short stacking energy: -663.603 Base-Backbone interact. energy: -1.045 local terms energy: -715.628541 where: bonds (distance) C4'-P energy: -132.936 bonds (distance) P-C4' energy: -131.440 flat angles C4'-P-C4' energy: -148.966 flat angles P-C4'-P energy: -110.474 tors. eta vs tors. theta energy: -191.812 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -2131.176693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.176693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.847816 (E_RNA) where: Base-Base interactions energy: -1447.979 where: short stacking energy: -603.004 Base-Backbone interact. energy: 6.856 local terms energy: -693.724494 where: bonds (distance) C4'-P energy: -140.375 bonds (distance) P-C4' energy: -129.577 flat angles C4'-P-C4' energy: -161.692 flat angles P-C4'-P energy: -91.490 tors. eta vs tors. theta energy: -170.590 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -2045.842154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.842154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.151517 (E_RNA) where: Base-Base interactions energy: -1377.220 where: short stacking energy: -595.740 Base-Backbone interact. energy: -2.093 local terms energy: -668.839084 where: bonds (distance) C4'-P energy: -140.426 bonds (distance) P-C4' energy: -141.629 flat angles C4'-P-C4' energy: -135.996 flat angles P-C4'-P energy: -99.570 tors. eta vs tors. theta energy: -151.217 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: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1872.378457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.378457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.405379 (E_RNA) where: Base-Base interactions energy: -1227.085 where: short stacking energy: -510.597 Base-Backbone interact. energy: 0.512 local terms energy: -654.832869 where: bonds (distance) C4'-P energy: -121.529 bonds (distance) P-C4' energy: -153.149 flat angles C4'-P-C4' energy: -141.161 flat angles P-C4'-P energy: -104.295 tors. eta vs tors. theta energy: -134.698 Dist. restrs. and SS energy: 9.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1813.252130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.252130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.561212 (E_RNA) where: Base-Base interactions energy: -1226.520 where: short stacking energy: -494.541 Base-Backbone interact. energy: -3.234 local terms energy: -593.808102 where: bonds (distance) C4'-P energy: -117.571 bonds (distance) P-C4' energy: -122.460 flat angles C4'-P-C4' energy: -136.225 flat angles P-C4'-P energy: -88.232 tors. eta vs tors. theta energy: -129.320 Dist. restrs. and SS energy: 10.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2944.535116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.535116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.875183 (E_RNA) where: Base-Base interactions energy: -2063.530 where: short stacking energy: -864.015 Base-Backbone interact. energy: -2.575 local terms energy: -880.770024 where: bonds (distance) C4'-P energy: -150.453 bonds (distance) P-C4' energy: -179.757 flat angles C4'-P-C4' energy: -185.016 flat angles P-C4'-P energy: -124.954 tors. eta vs tors. theta energy: -240.590 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2825.001078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.001078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.545633 (E_RNA) where: Base-Base interactions energy: -1973.263 where: short stacking energy: -809.554 Base-Backbone interact. energy: -2.979 local terms energy: -850.303741 where: bonds (distance) C4'-P energy: -155.721 bonds (distance) P-C4' energy: -152.228 flat angles C4'-P-C4' energy: -184.155 flat angles P-C4'-P energy: -126.665 tors. eta vs tors. theta energy: -231.535 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2723.756053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.756053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.093294 (E_RNA) where: Base-Base interactions energy: -1889.161 where: short stacking energy: -801.541 Base-Backbone interact. energy: -1.230 local terms energy: -834.701975 where: bonds (distance) C4'-P energy: -151.497 bonds (distance) P-C4' energy: -153.663 flat angles C4'-P-C4' energy: -175.741 flat angles P-C4'-P energy: -119.883 tors. eta vs tors. theta energy: -233.917 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2544.748955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.748955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.229825 (E_RNA) where: Base-Base interactions energy: -1730.390 where: short stacking energy: -747.536 Base-Backbone interact. energy: -1.303 local terms energy: -814.537139 where: bonds (distance) C4'-P energy: -154.985 bonds (distance) P-C4' energy: -149.600 flat angles C4'-P-C4' energy: -178.907 flat angles P-C4'-P energy: -113.516 tors. eta vs tors. theta energy: -217.530 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2393.039463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.039463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.044193 (E_RNA) where: Base-Base interactions energy: -1639.408 where: short stacking energy: -692.663 Base-Backbone interact. energy: 9.128 local terms energy: -764.763671 where: bonds (distance) C4'-P energy: -153.415 bonds (distance) P-C4' energy: -163.401 flat angles C4'-P-C4' energy: -161.827 flat angles P-C4'-P energy: -104.482 tors. eta vs tors. theta energy: -181.639 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2319.809588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.809588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.817626 (E_RNA) where: Base-Base interactions energy: -1591.365 where: short stacking energy: -640.950 Base-Backbone interact. energy: 0.155 local terms energy: -729.608029 where: bonds (distance) C4'-P energy: -145.002 bonds (distance) P-C4' energy: -152.295 flat angles C4'-P-C4' energy: -151.185 flat angles P-C4'-P energy: -99.176 tors. eta vs tors. theta energy: -181.951 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -2182.879999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.879999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.298206 (E_RNA) where: Base-Base interactions energy: -1508.530 where: short stacking energy: -631.732 Base-Backbone interact. energy: 0.362 local terms energy: -678.129916 where: bonds (distance) C4'-P energy: -140.539 bonds (distance) P-C4' energy: -126.484 flat angles C4'-P-C4' energy: -144.016 flat angles P-C4'-P energy: -99.791 tors. eta vs tors. theta energy: -167.300 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -2020.720452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.720452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.240094 (E_RNA) where: Base-Base interactions energy: -1338.000 where: short stacking energy: -566.149 Base-Backbone interact. energy: 3.107 local terms energy: -688.347488 where: bonds (distance) C4'-P energy: -146.986 bonds (distance) P-C4' energy: -133.943 flat angles C4'-P-C4' energy: -159.468 flat angles P-C4'-P energy: -80.479 tors. eta vs tors. theta energy: -167.470 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1836.222161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.222161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.312393 (E_RNA) where: Base-Base interactions energy: -1240.735 where: short stacking energy: -510.951 Base-Backbone interact. energy: -2.054 local terms energy: -602.523450 where: bonds (distance) C4'-P energy: -113.984 bonds (distance) P-C4' energy: -106.949 flat angles C4'-P-C4' energy: -141.248 flat angles P-C4'-P energy: -98.649 tors. eta vs tors. theta energy: -141.694 Dist. restrs. and SS energy: 9.090 (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: 289 Temperature: 1.350000 Total energy: -1825.687633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.687633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.657223 (E_RNA) where: Base-Base interactions energy: -1262.585 where: short stacking energy: -511.213 Base-Backbone interact. energy: -1.657 local terms energy: -571.414934 where: bonds (distance) C4'-P energy: -102.308 bonds (distance) P-C4' energy: -137.624 flat angles C4'-P-C4' energy: -137.673 flat angles P-C4'-P energy: -78.985 tors. eta vs tors. theta energy: -114.826 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2941.128957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.128957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.205745 (E_RNA) where: Base-Base interactions energy: -2030.492 where: short stacking energy: -856.234 Base-Backbone interact. energy: -6.207 local terms energy: -905.506740 where: bonds (distance) C4'-P energy: -164.400 bonds (distance) P-C4' energy: -163.971 flat angles C4'-P-C4' energy: -186.484 flat angles P-C4'-P energy: -143.960 tors. eta vs tors. theta energy: -246.692 Dist. restrs. and SS energy: 1.077 (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: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2836.706627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.706627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.296631 (E_RNA) where: Base-Base interactions energy: -1988.073 where: short stacking energy: -821.630 Base-Backbone interact. energy: -2.856 local terms energy: -847.367417 where: bonds (distance) C4'-P energy: -147.875 bonds (distance) P-C4' energy: -147.619 flat angles C4'-P-C4' energy: -192.192 flat angles P-C4'-P energy: -123.407 tors. eta vs tors. theta energy: -236.274 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2711.620241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.620241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.998016 (E_RNA) where: Base-Base interactions energy: -1872.221 where: short stacking energy: -771.781 Base-Backbone interact. energy: -5.419 local terms energy: -836.358094 where: bonds (distance) C4'-P energy: -148.785 bonds (distance) P-C4' energy: -162.762 flat angles C4'-P-C4' energy: -177.024 flat angles P-C4'-P energy: -109.107 tors. eta vs tors. theta energy: -238.681 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2509.327821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.327821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.900244 (E_RNA) where: Base-Base interactions energy: -1735.914 where: short stacking energy: -746.523 Base-Backbone interact. energy: 0.328 local terms energy: -775.314183 where: bonds (distance) C4'-P energy: -140.401 bonds (distance) P-C4' energy: -155.939 flat angles C4'-P-C4' energy: -174.607 flat angles P-C4'-P energy: -88.140 tors. eta vs tors. theta energy: -216.227 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: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2394.149132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.149132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.121272 (E_RNA) where: Base-Base interactions energy: -1661.517 where: short stacking energy: -725.334 Base-Backbone interact. energy: -4.627 local terms energy: -729.976914 where: bonds (distance) C4'-P energy: -122.578 bonds (distance) P-C4' energy: -137.633 flat angles C4'-P-C4' energy: -167.762 flat angles P-C4'-P energy: -105.634 tors. eta vs tors. theta energy: -196.371 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2371.641984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.641984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.020337 (E_RNA) where: Base-Base interactions energy: -1594.324 where: short stacking energy: -688.722 Base-Backbone interact. energy: -0.607 local terms energy: -780.089298 where: bonds (distance) C4'-P energy: -144.079 bonds (distance) P-C4' energy: -158.030 flat angles C4'-P-C4' energy: -167.783 flat angles P-C4'-P energy: -106.683 tors. eta vs tors. theta energy: -203.514 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -2110.740889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.740889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.512656 (E_RNA) where: Base-Base interactions energy: -1414.709 where: short stacking energy: -596.350 Base-Backbone interact. energy: 3.330 local terms energy: -702.133362 where: bonds (distance) C4'-P energy: -133.281 bonds (distance) P-C4' energy: -137.200 flat angles C4'-P-C4' energy: -146.828 flat angles P-C4'-P energy: -117.792 tors. eta vs tors. theta energy: -167.033 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -2068.189017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.189017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.557919 (E_RNA) where: Base-Base interactions energy: -1416.770 where: short stacking energy: -588.637 Base-Backbone interact. energy: 1.801 local terms energy: -655.589685 where: bonds (distance) C4'-P energy: -140.602 bonds (distance) P-C4' energy: -136.843 flat angles C4'-P-C4' energy: -138.461 flat angles P-C4'-P energy: -90.210 tors. eta vs tors. theta energy: -149.474 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: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1958.340487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.340487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.797249 (E_RNA) where: Base-Base interactions energy: -1319.909 where: short stacking energy: -566.683 Base-Backbone interact. energy: -3.038 local terms energy: -637.850354 where: bonds (distance) C4'-P energy: -124.356 bonds (distance) P-C4' energy: -142.079 flat angles C4'-P-C4' energy: -132.025 flat angles P-C4'-P energy: -87.027 tors. eta vs tors. theta energy: -152.363 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1798.530843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.530843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.930964 (E_RNA) where: Base-Base interactions energy: -1220.066 where: short stacking energy: -537.601 Base-Backbone interact. energy: -3.744 local terms energy: -586.121068 where: bonds (distance) C4'-P energy: -119.778 bonds (distance) P-C4' energy: -118.878 flat angles C4'-P-C4' energy: -136.461 flat angles P-C4'-P energy: -69.582 tors. eta vs tors. theta energy: -141.422 Dist. restrs. and SS energy: 11.400 (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: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2967.562755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.562755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.803028 (E_RNA) where: Base-Base interactions energy: -2074.428 where: short stacking energy: -842.034 Base-Backbone interact. energy: -2.717 local terms energy: -891.657220 where: bonds (distance) C4'-P energy: -167.918 bonds (distance) P-C4' energy: -165.016 flat angles C4'-P-C4' energy: -180.912 flat angles P-C4'-P energy: -128.469 tors. eta vs tors. theta energy: -249.342 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2841.155704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.155704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.605541 (E_RNA) where: Base-Base interactions energy: -1989.385 where: short stacking energy: -824.420 Base-Backbone interact. energy: -3.374 local terms energy: -849.846488 where: bonds (distance) C4'-P energy: -160.500 bonds (distance) P-C4' energy: -154.856 flat angles C4'-P-C4' energy: -172.812 flat angles P-C4'-P energy: -123.594 tors. eta vs tors. theta energy: -238.085 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2725.164784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.164784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.246768 (E_RNA) where: Base-Base interactions energy: -1889.951 where: short stacking energy: -782.255 Base-Backbone interact. energy: -5.145 local terms energy: -832.150683 where: bonds (distance) C4'-P energy: -151.583 bonds (distance) P-C4' energy: -163.413 flat angles C4'-P-C4' energy: -178.847 flat angles P-C4'-P energy: -108.390 tors. eta vs tors. theta energy: -229.919 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: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2464.342031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.342031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.971702 (E_RNA) where: Base-Base interactions energy: -1686.266 where: short stacking energy: -714.524 Base-Backbone interact. energy: -3.573 local terms energy: -776.132934 where: bonds (distance) C4'-P energy: -138.956 bonds (distance) P-C4' energy: -153.261 flat angles C4'-P-C4' energy: -164.100 flat angles P-C4'-P energy: -123.164 tors. eta vs tors. theta energy: -196.653 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2586.242834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.242834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.667714 (E_RNA) where: Base-Base interactions energy: -1800.610 where: short stacking energy: -742.118 Base-Backbone interact. energy: -0.035 local terms energy: -788.022036 where: bonds (distance) C4'-P energy: -139.119 bonds (distance) P-C4' energy: -140.374 flat angles C4'-P-C4' energy: -182.793 flat angles P-C4'-P energy: -109.317 tors. eta vs tors. theta energy: -216.418 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2327.755617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.755617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.954169 (E_RNA) where: Base-Base interactions energy: -1565.512 where: short stacking energy: -659.529 Base-Backbone interact. energy: -2.717 local terms energy: -762.725429 where: bonds (distance) C4'-P energy: -134.804 bonds (distance) P-C4' energy: -145.033 flat angles C4'-P-C4' energy: -185.073 flat angles P-C4'-P energy: -107.169 tors. eta vs tors. theta energy: -190.646 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: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -2059.731713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.731713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.706957 (E_RNA) where: Base-Base interactions energy: -1363.195 where: short stacking energy: -600.370 Base-Backbone interact. energy: -3.727 local terms energy: -694.784753 where: bonds (distance) C4'-P energy: -152.778 bonds (distance) P-C4' energy: -150.199 flat angles C4'-P-C4' energy: -152.426 flat angles P-C4'-P energy: -82.212 tors. eta vs tors. theta energy: -157.171 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -2079.392647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.392647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.675353 (E_RNA) where: Base-Base interactions energy: -1403.935 where: short stacking energy: -601.137 Base-Backbone interact. energy: -3.878 local terms energy: -673.862571 where: bonds (distance) C4'-P energy: -128.511 bonds (distance) P-C4' energy: -128.307 flat angles C4'-P-C4' energy: -163.399 flat angles P-C4'-P energy: -90.790 tors. eta vs tors. theta energy: -162.855 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1974.790140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.790140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.900811 (E_RNA) where: Base-Base interactions energy: -1355.158 where: short stacking energy: -573.365 Base-Backbone interact. energy: 1.459 local terms energy: -624.201753 where: bonds (distance) C4'-P energy: -121.135 bonds (distance) P-C4' energy: -116.176 flat angles C4'-P-C4' energy: -147.324 flat angles P-C4'-P energy: -77.913 tors. eta vs tors. theta energy: -161.653 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: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1771.817109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.817109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.680350 (E_RNA) where: Base-Base interactions energy: -1165.693 where: short stacking energy: -505.913 Base-Backbone interact. energy: 7.668 local terms energy: -628.655588 where: bonds (distance) C4'-P energy: -142.617 bonds (distance) P-C4' energy: -128.579 flat angles C4'-P-C4' energy: -144.439 flat angles P-C4'-P energy: -84.732 tors. eta vs tors. theta energy: -128.288 Dist. restrs. and SS energy: 14.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2933.784541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.784541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.466708 (E_RNA) where: Base-Base interactions energy: -2065.642 where: short stacking energy: -838.084 Base-Backbone interact. energy: -2.132 local terms energy: -867.692168 where: bonds (distance) C4'-P energy: -168.898 bonds (distance) P-C4' energy: -151.094 flat angles C4'-P-C4' energy: -180.607 flat angles P-C4'-P energy: -119.874 tors. eta vs tors. theta energy: -247.219 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2856.234899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.234899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.190282 (E_RNA) where: Base-Base interactions energy: -1961.315 where: short stacking energy: -811.617 Base-Backbone interact. energy: -4.185 local terms energy: -892.690869 where: bonds (distance) C4'-P energy: -160.643 bonds (distance) P-C4' energy: -168.237 flat angles C4'-P-C4' energy: -193.314 flat angles P-C4'-P energy: -124.332 tors. eta vs tors. theta energy: -246.165 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: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2710.550146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.550146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.242741 (E_RNA) where: Base-Base interactions energy: -1860.751 where: short stacking energy: -783.654 Base-Backbone interact. energy: -4.245 local terms energy: -847.247115 where: bonds (distance) C4'-P energy: -160.594 bonds (distance) P-C4' energy: -137.333 flat angles C4'-P-C4' energy: -189.574 flat angles P-C4'-P energy: -117.392 tors. eta vs tors. theta energy: -242.355 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2446.110332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.110332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.799841 (E_RNA) where: Base-Base interactions energy: -1684.076 where: short stacking energy: -693.034 Base-Backbone interact. energy: -3.530 local terms energy: -760.193071 where: bonds (distance) C4'-P energy: -153.236 bonds (distance) P-C4' energy: -154.457 flat angles C4'-P-C4' energy: -168.040 flat angles P-C4'-P energy: -100.537 tors. eta vs tors. theta energy: -183.924 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2550.676948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.676948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.687796 (E_RNA) where: Base-Base interactions energy: -1762.012 where: short stacking energy: -737.017 Base-Backbone interact. energy: -2.522 local terms energy: -789.153681 where: bonds (distance) C4'-P energy: -132.520 bonds (distance) P-C4' energy: -151.903 flat angles C4'-P-C4' energy: -165.939 flat angles P-C4'-P energy: -105.940 tors. eta vs tors. theta energy: -232.852 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -2258.511114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.511114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.142197 (E_RNA) where: Base-Base interactions energy: -1558.132 where: short stacking energy: -661.582 Base-Backbone interact. energy: -2.498 local terms energy: -699.512437 where: bonds (distance) C4'-P energy: -136.963 bonds (distance) P-C4' energy: -143.445 flat angles C4'-P-C4' energy: -157.766 flat angles P-C4'-P energy: -98.080 tors. eta vs tors. theta energy: -163.259 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -2184.623216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.623216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.905049 (E_RNA) where: Base-Base interactions energy: -1483.548 where: short stacking energy: -615.762 Base-Backbone interact. energy: -1.390 local terms energy: -701.967022 where: bonds (distance) C4'-P energy: -122.031 bonds (distance) P-C4' energy: -130.546 flat angles C4'-P-C4' energy: -157.503 flat angles P-C4'-P energy: -110.236 tors. eta vs tors. theta energy: -181.651 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -2057.501464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.501464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.914323 (E_RNA) where: Base-Base interactions energy: -1381.388 where: short stacking energy: -588.642 Base-Backbone interact. energy: 1.627 local terms energy: -679.153840 where: bonds (distance) C4'-P energy: -129.842 bonds (distance) P-C4' energy: -142.316 flat angles C4'-P-C4' energy: -158.954 flat angles P-C4'-P energy: -90.957 tors. eta vs tors. theta energy: -157.085 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1944.103985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.103985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.653172 (E_RNA) where: Base-Base interactions energy: -1332.905 where: short stacking energy: -540.906 Base-Backbone interact. energy: -2.023 local terms energy: -612.725890 where: bonds (distance) C4'-P energy: -112.610 bonds (distance) P-C4' energy: -129.061 flat angles C4'-P-C4' energy: -137.619 flat angles P-C4'-P energy: -82.540 tors. eta vs tors. theta energy: -150.897 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1783.866925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.866925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.728065 (E_RNA) where: Base-Base interactions energy: -1214.587 where: short stacking energy: -503.973 Base-Backbone interact. energy: 3.707 local terms energy: -576.848258 where: bonds (distance) C4'-P energy: -100.877 bonds (distance) P-C4' energy: -116.471 flat angles C4'-P-C4' energy: -140.613 flat angles P-C4'-P energy: -87.424 tors. eta vs tors. theta energy: -131.464 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2951.274343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.274343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.947699 (E_RNA) where: Base-Base interactions energy: -2095.663 where: short stacking energy: -845.724 Base-Backbone interact. energy: -5.647 local terms energy: -850.637557 where: bonds (distance) C4'-P energy: -157.914 bonds (distance) P-C4' energy: -150.030 flat angles C4'-P-C4' energy: -175.345 flat angles P-C4'-P energy: -118.259 tors. eta vs tors. theta energy: -249.090 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2854.580463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2854.580463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.536965 (E_RNA) where: Base-Base interactions energy: -2007.439 where: short stacking energy: -829.147 Base-Backbone interact. energy: -1.685 local terms energy: -847.413296 where: bonds (distance) C4'-P energy: -149.311 bonds (distance) P-C4' energy: -160.795 flat angles C4'-P-C4' energy: -186.849 flat angles P-C4'-P energy: -114.700 tors. eta vs tors. theta energy: -235.758 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2728.004830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.004830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.563980 (E_RNA) where: Base-Base interactions energy: -1916.797 where: short stacking energy: -795.763 Base-Backbone interact. energy: 2.162 local terms energy: -815.929229 where: bonds (distance) C4'-P energy: -146.393 bonds (distance) P-C4' energy: -147.862 flat angles C4'-P-C4' energy: -183.167 flat angles P-C4'-P energy: -112.251 tors. eta vs tors. theta energy: -226.257 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2592.914628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.914628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.963067 (E_RNA) where: Base-Base interactions energy: -1810.392 where: short stacking energy: -765.650 Base-Backbone interact. energy: 0.799 local terms energy: -785.369751 where: bonds (distance) C4'-P energy: -140.055 bonds (distance) P-C4' energy: -139.626 flat angles C4'-P-C4' energy: -174.005 flat angles P-C4'-P energy: -114.736 tors. eta vs tors. theta energy: -216.949 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: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2396.898240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.898240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.783032 (E_RNA) where: Base-Base interactions energy: -1644.243 where: short stacking energy: -700.397 Base-Backbone interact. energy: -4.313 local terms energy: -750.227016 where: bonds (distance) C4'-P energy: -131.447 bonds (distance) P-C4' energy: -158.390 flat angles C4'-P-C4' energy: -168.636 flat angles P-C4'-P energy: -88.378 tors. eta vs tors. theta energy: -203.376 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2228.907810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.907810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.650001 (E_RNA) where: Base-Base interactions energy: -1528.228 where: short stacking energy: -642.008 Base-Backbone interact. energy: -3.347 local terms energy: -699.074269 where: bonds (distance) C4'-P energy: -116.780 bonds (distance) P-C4' energy: -152.029 flat angles C4'-P-C4' energy: -155.540 flat angles P-C4'-P energy: -107.757 tors. eta vs tors. theta energy: -166.969 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -2267.635659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.635659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.181271 (E_RNA) where: Base-Base interactions energy: -1559.105 where: short stacking energy: -664.424 Base-Backbone interact. energy: -1.066 local terms energy: -710.010135 where: bonds (distance) C4'-P energy: -148.674 bonds (distance) P-C4' energy: -134.047 flat angles C4'-P-C4' energy: -144.572 flat angles P-C4'-P energy: -106.737 tors. eta vs tors. theta energy: -175.980 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -2043.346895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.346895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.201016 (E_RNA) where: Base-Base interactions energy: -1396.983 where: short stacking energy: -592.924 Base-Backbone interact. energy: 0.095 local terms energy: -649.312936 where: bonds (distance) C4'-P energy: -123.807 bonds (distance) P-C4' energy: -130.980 flat angles C4'-P-C4' energy: -145.767 flat angles P-C4'-P energy: -95.946 tors. eta vs tors. theta energy: -152.813 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: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -2003.925815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.925815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.714084 (E_RNA) where: Base-Base interactions energy: -1366.809 where: short stacking energy: -580.148 Base-Backbone interact. energy: -0.827 local terms energy: -640.077604 where: bonds (distance) C4'-P energy: -141.034 bonds (distance) P-C4' energy: -135.481 flat angles C4'-P-C4' energy: -126.358 flat angles P-C4'-P energy: -93.083 tors. eta vs tors. theta energy: -144.122 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1799.439983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.439983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.661891 (E_RNA) where: Base-Base interactions energy: -1202.836 where: short stacking energy: -518.914 Base-Backbone interact. energy: -4.157 local terms energy: -600.668956 where: bonds (distance) C4'-P energy: -127.569 bonds (distance) P-C4' energy: -124.392 flat angles C4'-P-C4' energy: -122.727 flat angles P-C4'-P energy: -90.698 tors. eta vs tors. theta energy: -135.284 Dist. restrs. and SS energy: 8.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2926.450348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.450348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.356778 (E_RNA) where: Base-Base interactions energy: -2053.665 where: short stacking energy: -856.334 Base-Backbone interact. energy: -3.171 local terms energy: -870.520875 where: bonds (distance) C4'-P energy: -145.924 bonds (distance) P-C4' energy: -161.127 flat angles C4'-P-C4' energy: -179.973 flat angles P-C4'-P energy: -130.769 tors. eta vs tors. theta energy: -252.728 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2826.430909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.430909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.427177 (E_RNA) where: Base-Base interactions energy: -1946.151 where: short stacking energy: -825.822 Base-Backbone interact. energy: -2.160 local terms energy: -879.115965 where: bonds (distance) C4'-P energy: -158.031 bonds (distance) P-C4' energy: -166.520 flat angles C4'-P-C4' energy: -190.716 flat angles P-C4'-P energy: -128.061 tors. eta vs tors. theta energy: -235.788 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2685.880705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.880705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.653594 (E_RNA) where: Base-Base interactions energy: -1839.453 where: short stacking energy: -770.274 Base-Backbone interact. energy: -0.054 local terms energy: -848.146542 where: bonds (distance) C4'-P energy: -141.319 bonds (distance) P-C4' energy: -151.634 flat angles C4'-P-C4' energy: -187.022 flat angles P-C4'-P energy: -133.900 tors. eta vs tors. theta energy: -234.271 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2604.328281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.328281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.087149 (E_RNA) where: Base-Base interactions energy: -1792.077 where: short stacking energy: -765.931 Base-Backbone interact. energy: -5.673 local terms energy: -809.336986 where: bonds (distance) C4'-P energy: -145.426 bonds (distance) P-C4' energy: -137.721 flat angles C4'-P-C4' energy: -179.102 flat angles P-C4'-P energy: -111.003 tors. eta vs tors. theta energy: -236.085 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: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2373.739287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.739287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.909205 (E_RNA) where: Base-Base interactions energy: -1650.460 where: short stacking energy: -693.566 Base-Backbone interact. energy: -0.868 local terms energy: -724.581948 where: bonds (distance) C4'-P energy: -136.300 bonds (distance) P-C4' energy: -122.688 flat angles C4'-P-C4' energy: -187.831 flat angles P-C4'-P energy: -91.408 tors. eta vs tors. theta energy: -186.355 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2240.317281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.317281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.181960 (E_RNA) where: Base-Base interactions energy: -1524.208 where: short stacking energy: -644.780 Base-Backbone interact. energy: 1.237 local terms energy: -719.211017 where: bonds (distance) C4'-P energy: -122.683 bonds (distance) P-C4' energy: -158.381 flat angles C4'-P-C4' energy: -154.180 flat angles P-C4'-P energy: -98.441 tors. eta vs tors. theta energy: -185.525 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -2248.515028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.515028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.910728 (E_RNA) where: Base-Base interactions energy: -1509.220 where: short stacking energy: -652.272 Base-Backbone interact. energy: 4.995 local terms energy: -748.685959 where: bonds (distance) C4'-P energy: -128.703 bonds (distance) P-C4' energy: -152.603 flat angles C4'-P-C4' energy: -174.486 flat angles P-C4'-P energy: -102.844 tors. eta vs tors. theta energy: -190.050 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -2052.599998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.599998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.889351 (E_RNA) where: Base-Base interactions energy: -1355.570 where: short stacking energy: -575.815 Base-Backbone interact. energy: -0.179 local terms energy: -699.140495 where: bonds (distance) C4'-P energy: -138.687 bonds (distance) P-C4' energy: -146.636 flat angles C4'-P-C4' energy: -157.369 flat angles P-C4'-P energy: -98.897 tors. eta vs tors. theta energy: -157.552 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1949.574763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.574763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.158507 (E_RNA) where: Base-Base interactions energy: -1351.812 where: short stacking energy: -591.819 Base-Backbone interact. energy: -2.597 local terms energy: -598.749574 where: bonds (distance) C4'-P energy: -109.878 bonds (distance) P-C4' energy: -122.326 flat angles C4'-P-C4' energy: -119.296 flat angles P-C4'-P energy: -95.852 tors. eta vs tors. theta energy: -151.397 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: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1779.354879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.354879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.980399 (E_RNA) where: Base-Base interactions energy: -1196.105 where: short stacking energy: -486.727 Base-Backbone interact. energy: 0.242 local terms energy: -589.116573 where: bonds (distance) C4'-P energy: -130.274 bonds (distance) P-C4' energy: -144.833 flat angles C4'-P-C4' energy: -121.769 flat angles P-C4'-P energy: -85.362 tors. eta vs tors. theta energy: -106.878 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2937.405355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.405355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.964324 (E_RNA) where: Base-Base interactions energy: -2050.916 where: short stacking energy: -858.546 Base-Backbone interact. energy: -4.077 local terms energy: -883.972000 where: bonds (distance) C4'-P energy: -153.960 bonds (distance) P-C4' energy: -165.867 flat angles C4'-P-C4' energy: -190.908 flat angles P-C4'-P energy: -126.162 tors. eta vs tors. theta energy: -247.075 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2879.194407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.194407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.578791 (E_RNA) where: Base-Base interactions energy: -1988.526 where: short stacking energy: -790.884 Base-Backbone interact. energy: -5.063 local terms energy: -886.989600 where: bonds (distance) C4'-P energy: -169.952 bonds (distance) P-C4' energy: -158.069 flat angles C4'-P-C4' energy: -185.096 flat angles P-C4'-P energy: -128.974 tors. eta vs tors. theta energy: -244.899 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2672.580659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.580659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.366344 (E_RNA) where: Base-Base interactions energy: -1863.058 where: short stacking energy: -776.671 Base-Backbone interact. energy: 2.576 local terms energy: -813.884207 where: bonds (distance) C4'-P energy: -139.103 bonds (distance) P-C4' energy: -151.932 flat angles C4'-P-C4' energy: -169.857 flat angles P-C4'-P energy: -124.224 tors. eta vs tors. theta energy: -228.768 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: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2587.572238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.572238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.336610 (E_RNA) where: Base-Base interactions energy: -1774.477 where: short stacking energy: -753.958 Base-Backbone interact. energy: -0.997 local terms energy: -814.862766 where: bonds (distance) C4'-P energy: -143.099 bonds (distance) P-C4' energy: -150.969 flat angles C4'-P-C4' energy: -173.979 flat angles P-C4'-P energy: -127.622 tors. eta vs tors. theta energy: -219.194 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: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2419.905386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.905386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.277742 (E_RNA) where: Base-Base interactions energy: -1637.074 where: short stacking energy: -698.622 Base-Backbone interact. energy: -1.216 local terms energy: -783.987625 where: bonds (distance) C4'-P energy: -163.231 bonds (distance) P-C4' energy: -146.525 flat angles C4'-P-C4' energy: -165.707 flat angles P-C4'-P energy: -120.191 tors. eta vs tors. theta energy: -188.335 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: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2300.453115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.453115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.106938 (E_RNA) where: Base-Base interactions energy: -1542.304 where: short stacking energy: -651.064 Base-Backbone interact. energy: -0.618 local terms energy: -760.184434 where: bonds (distance) C4'-P energy: -137.122 bonds (distance) P-C4' energy: -153.620 flat angles C4'-P-C4' energy: -163.000 flat angles P-C4'-P energy: -124.318 tors. eta vs tors. theta energy: -182.125 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: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -2207.649390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.649390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.803148 (E_RNA) where: Base-Base interactions energy: -1496.672 where: short stacking energy: -614.364 Base-Backbone interact. energy: -2.817 local terms energy: -710.313934 where: bonds (distance) C4'-P energy: -151.052 bonds (distance) P-C4' energy: -142.592 flat angles C4'-P-C4' energy: -144.037 flat angles P-C4'-P energy: -107.279 tors. eta vs tors. theta energy: -165.353 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -2053.283071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.283071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.166675 (E_RNA) where: Base-Base interactions energy: -1401.009 where: short stacking energy: -589.670 Base-Backbone interact. energy: 0.098 local terms energy: -655.255322 where: bonds (distance) C4'-P energy: -118.079 bonds (distance) P-C4' energy: -135.683 flat angles C4'-P-C4' energy: -144.311 flat angles P-C4'-P energy: -98.533 tors. eta vs tors. theta energy: -158.648 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: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1944.657525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.657525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.919337 (E_RNA) where: Base-Base interactions energy: -1306.890 where: short stacking energy: -561.773 Base-Backbone interact. energy: -0.786 local terms energy: -641.242885 where: bonds (distance) C4'-P energy: -126.662 bonds (distance) P-C4' energy: -134.494 flat angles C4'-P-C4' energy: -145.544 flat angles P-C4'-P energy: -93.561 tors. eta vs tors. theta energy: -140.981 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1738.641093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.641093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.824249 (E_RNA) where: Base-Base interactions energy: -1162.195 where: short stacking energy: -487.129 Base-Backbone interact. energy: -4.048 local terms energy: -583.582085 where: bonds (distance) C4'-P energy: -116.153 bonds (distance) P-C4' energy: -137.993 flat angles C4'-P-C4' energy: -135.598 flat angles P-C4'-P energy: -76.456 tors. eta vs tors. theta energy: -117.382 Dist. restrs. and SS energy: 11.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2908.256547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.256547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.271216 (E_RNA) where: Base-Base interactions energy: -2026.780 where: short stacking energy: -850.304 Base-Backbone interact. energy: -4.800 local terms energy: -877.691692 where: bonds (distance) C4'-P energy: -164.260 bonds (distance) P-C4' energy: -153.898 flat angles C4'-P-C4' energy: -189.828 flat angles P-C4'-P energy: -121.988 tors. eta vs tors. theta energy: -247.718 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2869.551889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.551889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.953839 (E_RNA) where: Base-Base interactions energy: -1998.340 where: short stacking energy: -830.570 Base-Backbone interact. energy: -3.832 local terms energy: -868.782148 where: bonds (distance) C4'-P energy: -152.438 bonds (distance) P-C4' energy: -168.855 flat angles C4'-P-C4' energy: -188.120 flat angles P-C4'-P energy: -112.490 tors. eta vs tors. theta energy: -246.879 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2629.438996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.438996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.455631 (E_RNA) where: Base-Base interactions energy: -1787.088 where: short stacking energy: -746.026 Base-Backbone interact. energy: -2.403 local terms energy: -840.963992 where: bonds (distance) C4'-P energy: -175.803 bonds (distance) P-C4' energy: -155.453 flat angles C4'-P-C4' energy: -171.680 flat angles P-C4'-P energy: -114.774 tors. eta vs tors. theta energy: -223.253 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2595.852439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.852439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.932108 (E_RNA) where: Base-Base interactions energy: -1780.480 where: short stacking energy: -728.000 Base-Backbone interact. energy: -2.611 local terms energy: -815.840867 where: bonds (distance) C4'-P energy: -147.666 bonds (distance) P-C4' energy: -145.211 flat angles C4'-P-C4' energy: -173.845 flat angles P-C4'-P energy: -120.710 tors. eta vs tors. theta energy: -228.408 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2433.915574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.915574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.730087 (E_RNA) where: Base-Base interactions energy: -1693.881 where: short stacking energy: -702.911 Base-Backbone interact. energy: -1.359 local terms energy: -741.489661 where: bonds (distance) C4'-P energy: -139.145 bonds (distance) P-C4' energy: -148.051 flat angles C4'-P-C4' energy: -157.940 flat angles P-C4'-P energy: -102.762 tors. eta vs tors. theta energy: -193.592 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: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -2323.212139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.212139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.069526 (E_RNA) where: Base-Base interactions energy: -1584.757 where: short stacking energy: -656.316 Base-Backbone interact. energy: -3.437 local terms energy: -737.874637 where: bonds (distance) C4'-P energy: -121.389 bonds (distance) P-C4' energy: -157.678 flat angles C4'-P-C4' energy: -148.114 flat angles P-C4'-P energy: -110.365 tors. eta vs tors. theta energy: -200.330 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2214.795027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.795027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.189002 (E_RNA) where: Base-Base interactions energy: -1525.290 where: short stacking energy: -630.895 Base-Backbone interact. energy: 0.309 local terms energy: -692.208256 where: bonds (distance) C4'-P energy: -132.403 bonds (distance) P-C4' energy: -140.751 flat angles C4'-P-C4' energy: -164.121 flat angles P-C4'-P energy: -87.534 tors. eta vs tors. theta energy: -167.400 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -2098.205805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.205805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.728860 (E_RNA) where: Base-Base interactions energy: -1424.503 where: short stacking energy: -590.474 Base-Backbone interact. energy: -2.494 local terms energy: -673.731591 where: bonds (distance) C4'-P energy: -141.903 bonds (distance) P-C4' energy: -151.543 flat angles C4'-P-C4' energy: -157.429 flat angles P-C4'-P energy: -74.780 tors. eta vs tors. theta energy: -148.077 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: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1954.351983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.351983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.256457 (E_RNA) where: Base-Base interactions energy: -1289.692 where: short stacking energy: -530.729 Base-Backbone interact. energy: 2.419 local terms energy: -668.983050 where: bonds (distance) C4'-P energy: -125.917 bonds (distance) P-C4' energy: -145.575 flat angles C4'-P-C4' energy: -147.123 flat angles P-C4'-P energy: -94.894 tors. eta vs tors. theta energy: -155.474 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: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1783.111548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.111548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.576057 (E_RNA) where: Base-Base interactions energy: -1212.733 where: short stacking energy: -501.547 Base-Backbone interact. energy: -2.115 local terms energy: -577.727923 where: bonds (distance) C4'-P energy: -113.822 bonds (distance) P-C4' energy: -139.510 flat angles C4'-P-C4' energy: -141.598 flat angles P-C4'-P energy: -62.674 tors. eta vs tors. theta energy: -120.125 Dist. restrs. and SS energy: 9.465 (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: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2887.100261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.100261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.594481 (E_RNA) where: Base-Base interactions energy: -2044.386 where: short stacking energy: -835.763 Base-Backbone interact. energy: -4.235 local terms energy: -839.973763 where: bonds (distance) C4'-P energy: -154.362 bonds (distance) P-C4' energy: -153.394 flat angles C4'-P-C4' energy: -173.932 flat angles P-C4'-P energy: -107.691 tors. eta vs tors. theta energy: -250.594 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2846.519950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.519950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.581773 (E_RNA) where: Base-Base interactions energy: -1984.619 where: short stacking energy: -828.917 Base-Backbone interact. energy: -1.981 local terms energy: -860.981382 where: bonds (distance) C4'-P energy: -144.229 bonds (distance) P-C4' energy: -158.972 flat angles C4'-P-C4' energy: -179.560 flat angles P-C4'-P energy: -132.498 tors. eta vs tors. theta energy: -245.722 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2674.473875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.473875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.336659 (E_RNA) where: Base-Base interactions energy: -1845.266 where: short stacking energy: -801.270 Base-Backbone interact. energy: -0.935 local terms energy: -830.136187 where: bonds (distance) C4'-P energy: -151.664 bonds (distance) P-C4' energy: -160.812 flat angles C4'-P-C4' energy: -174.720 flat angles P-C4'-P energy: -116.912 tors. eta vs tors. theta energy: -226.029 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2533.352139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.352139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.534861 (E_RNA) where: Base-Base interactions energy: -1734.131 where: short stacking energy: -747.695 Base-Backbone interact. energy: 0.680 local terms energy: -802.084194 where: bonds (distance) C4'-P energy: -157.352 bonds (distance) P-C4' energy: -141.814 flat angles C4'-P-C4' energy: -163.656 flat angles P-C4'-P energy: -124.576 tors. eta vs tors. theta energy: -214.686 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2434.017949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.017949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.769608 (E_RNA) where: Base-Base interactions energy: -1663.931 where: short stacking energy: -713.740 Base-Backbone interact. energy: 1.437 local terms energy: -774.275597 where: bonds (distance) C4'-P energy: -146.514 bonds (distance) P-C4' energy: -147.641 flat angles C4'-P-C4' energy: -172.905 flat angles P-C4'-P energy: -110.400 tors. eta vs tors. theta energy: -196.815 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2295.452949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.452949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.976209 (E_RNA) where: Base-Base interactions energy: -1591.017 where: short stacking energy: -662.186 Base-Backbone interact. energy: 3.304 local terms energy: -710.262783 where: bonds (distance) C4'-P energy: -130.501 bonds (distance) P-C4' energy: -129.894 flat angles C4'-P-C4' energy: -165.281 flat angles P-C4'-P energy: -107.542 tors. eta vs tors. theta energy: -177.045 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: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -2179.448059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.448059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.036159 (E_RNA) where: Base-Base interactions energy: -1484.492 where: short stacking energy: -617.673 Base-Backbone interact. energy: -2.972 local terms energy: -693.571461 where: bonds (distance) C4'-P energy: -139.748 bonds (distance) P-C4' energy: -120.152 flat angles C4'-P-C4' energy: -165.240 flat angles P-C4'-P energy: -106.065 tors. eta vs tors. theta energy: -162.366 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -2057.042489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.042489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.585441 (E_RNA) where: Base-Base interactions energy: -1381.074 where: short stacking energy: -593.652 Base-Backbone interact. energy: 3.235 local terms energy: -682.746719 where: bonds (distance) C4'-P energy: -125.796 bonds (distance) P-C4' energy: -125.190 flat angles C4'-P-C4' energy: -149.716 flat angles P-C4'-P energy: -112.032 tors. eta vs tors. theta energy: -170.013 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: 297 Temperature: 1.300000 Total energy: -2050.814620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.814620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.449598 (E_RNA) where: Base-Base interactions energy: -1421.616 where: short stacking energy: -591.001 Base-Backbone interact. energy: -1.802 local terms energy: -630.031401 where: bonds (distance) C4'-P energy: -103.301 bonds (distance) P-C4' energy: -143.074 flat angles C4'-P-C4' energy: -142.578 flat angles P-C4'-P energy: -88.207 tors. eta vs tors. theta energy: -152.872 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1791.492968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.492968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.241766 (E_RNA) where: Base-Base interactions energy: -1183.491 where: short stacking energy: -508.546 Base-Backbone interact. energy: 1.163 local terms energy: -617.913887 where: bonds (distance) C4'-P energy: -117.353 bonds (distance) P-C4' energy: -145.498 flat angles C4'-P-C4' energy: -129.523 flat angles P-C4'-P energy: -103.094 tors. eta vs tors. theta energy: -122.446 Dist. restrs. and SS energy: 8.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2918.618379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.618379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.784348 (E_RNA) where: Base-Base interactions energy: -2043.772 where: short stacking energy: -846.637 Base-Backbone interact. energy: 0.770 local terms energy: -877.781423 where: bonds (distance) C4'-P energy: -160.058 bonds (distance) P-C4' energy: -157.610 flat angles C4'-P-C4' energy: -183.108 flat angles P-C4'-P energy: -127.536 tors. eta vs tors. theta energy: -249.469 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2804.130935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.130935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.828875 (E_RNA) where: Base-Base interactions energy: -1942.437 where: short stacking energy: -825.543 Base-Backbone interact. energy: -1.224 local terms energy: -861.167610 where: bonds (distance) C4'-P energy: -151.920 bonds (distance) P-C4' energy: -156.468 flat angles C4'-P-C4' energy: -191.717 flat angles P-C4'-P energy: -121.614 tors. eta vs tors. theta energy: -239.449 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2675.097040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.097040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.072049 (E_RNA) where: Base-Base interactions energy: -1865.735 where: short stacking energy: -769.292 Base-Backbone interact. energy: 1.185 local terms energy: -812.521503 where: bonds (distance) C4'-P energy: -146.607 bonds (distance) P-C4' energy: -145.566 flat angles C4'-P-C4' energy: -179.865 flat angles P-C4'-P energy: -130.478 tors. eta vs tors. theta energy: -210.004 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2518.272938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.272938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.304467 (E_RNA) where: Base-Base interactions energy: -1727.992 where: short stacking energy: -733.289 Base-Backbone interact. energy: 0.373 local terms energy: -792.685737 where: bonds (distance) C4'-P energy: -146.049 bonds (distance) P-C4' energy: -152.904 flat angles C4'-P-C4' energy: -185.226 flat angles P-C4'-P energy: -88.964 tors. eta vs tors. theta energy: -219.543 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2401.142116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.142116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.360374 (E_RNA) where: Base-Base interactions energy: -1645.712 where: short stacking energy: -672.621 Base-Backbone interact. energy: -1.936 local terms energy: -754.711434 where: bonds (distance) C4'-P energy: -141.731 bonds (distance) P-C4' energy: -154.264 flat angles C4'-P-C4' energy: -172.929 flat angles P-C4'-P energy: -95.293 tors. eta vs tors. theta energy: -190.493 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2308.953372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.953372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.480937 (E_RNA) where: Base-Base interactions energy: -1611.721 where: short stacking energy: -675.917 Base-Backbone interact. energy: 1.461 local terms energy: -700.221208 where: bonds (distance) C4'-P energy: -131.249 bonds (distance) P-C4' energy: -131.892 flat angles C4'-P-C4' energy: -153.736 flat angles P-C4'-P energy: -102.391 tors. eta vs tors. theta energy: -180.952 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -2170.021099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.021099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.233581 (E_RNA) where: Base-Base interactions energy: -1465.118 where: short stacking energy: -639.674 Base-Backbone interact. energy: -3.705 local terms energy: -705.411179 where: bonds (distance) C4'-P energy: -139.069 bonds (distance) P-C4' energy: -133.477 flat angles C4'-P-C4' energy: -161.200 flat angles P-C4'-P energy: -92.540 tors. eta vs tors. theta energy: -179.126 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: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -2059.626386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.626386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.455406 (E_RNA) where: Base-Base interactions energy: -1385.059 where: short stacking energy: -593.104 Base-Backbone interact. energy: 0.145 local terms energy: -678.541657 where: bonds (distance) C4'-P energy: -133.885 bonds (distance) P-C4' energy: -144.859 flat angles C4'-P-C4' energy: -140.630 flat angles P-C4'-P energy: -95.146 tors. eta vs tors. theta energy: -164.021 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1935.953414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.953414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.204428 (E_RNA) where: Base-Base interactions energy: -1306.603 where: short stacking energy: -561.363 Base-Backbone interact. energy: -3.387 local terms energy: -629.214637 where: bonds (distance) C4'-P energy: -126.078 bonds (distance) P-C4' energy: -134.011 flat angles C4'-P-C4' energy: -149.644 flat angles P-C4'-P energy: -79.539 tors. eta vs tors. theta energy: -139.942 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1774.467223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.467223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.504847 (E_RNA) where: Base-Base interactions energy: -1198.647 where: short stacking energy: -499.625 Base-Backbone interact. energy: 0.586 local terms energy: -590.444000 where: bonds (distance) C4'-P energy: -131.957 bonds (distance) P-C4' energy: -126.385 flat angles C4'-P-C4' energy: -139.374 flat angles P-C4'-P energy: -75.960 tors. eta vs tors. theta energy: -116.769 Dist. restrs. and SS energy: 14.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2898.562674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.562674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.872634 (E_RNA) where: Base-Base interactions energy: -2031.203 where: short stacking energy: -838.220 Base-Backbone interact. energy: 3.831 local terms energy: -872.500294 where: bonds (distance) C4'-P energy: -153.157 bonds (distance) P-C4' energy: -146.152 flat angles C4'-P-C4' energy: -196.948 flat angles P-C4'-P energy: -137.634 tors. eta vs tors. theta energy: -238.610 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2828.904647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.904647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.226176 (E_RNA) where: Base-Base interactions energy: -1944.377 where: short stacking energy: -825.693 Base-Backbone interact. energy: -4.149 local terms energy: -882.700666 where: bonds (distance) C4'-P energy: -173.053 bonds (distance) P-C4' energy: -160.705 flat angles C4'-P-C4' energy: -179.084 flat angles P-C4'-P energy: -113.995 tors. eta vs tors. theta energy: -255.864 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: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2705.570417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.570417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.893344 (E_RNA) where: Base-Base interactions energy: -1883.667 where: short stacking energy: -809.530 Base-Backbone interact. energy: 2.280 local terms energy: -825.505961 where: bonds (distance) C4'-P energy: -141.591 bonds (distance) P-C4' energy: -152.035 flat angles C4'-P-C4' energy: -170.367 flat angles P-C4'-P energy: -125.697 tors. eta vs tors. theta energy: -235.817 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2507.515097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.515097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.547492 (E_RNA) where: Base-Base interactions energy: -1733.081 where: short stacking energy: -690.382 Base-Backbone interact. energy: -2.021 local terms energy: -773.445409 where: bonds (distance) C4'-P energy: -138.951 bonds (distance) P-C4' energy: -151.861 flat angles C4'-P-C4' energy: -179.597 flat angles P-C4'-P energy: -107.571 tors. eta vs tors. theta energy: -195.465 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2370.102185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.102185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.471512 (E_RNA) where: Base-Base interactions energy: -1638.381 where: short stacking energy: -689.820 Base-Backbone interact. energy: 6.596 local terms energy: -739.686822 where: bonds (distance) C4'-P energy: -129.762 bonds (distance) P-C4' energy: -142.674 flat angles C4'-P-C4' energy: -160.878 flat angles P-C4'-P energy: -110.314 tors. eta vs tors. theta energy: -196.059 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -2288.374328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.374328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.352501 (E_RNA) where: Base-Base interactions energy: -1595.580 where: short stacking energy: -661.616 Base-Backbone interact. energy: 0.119 local terms energy: -694.891254 where: bonds (distance) C4'-P energy: -134.858 bonds (distance) P-C4' energy: -135.124 flat angles C4'-P-C4' energy: -139.797 flat angles P-C4'-P energy: -97.216 tors. eta vs tors. theta energy: -187.895 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2190.587656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.587656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.038424 (E_RNA) where: Base-Base interactions energy: -1496.784 where: short stacking energy: -647.272 Base-Backbone interact. energy: 0.562 local terms energy: -695.816373 where: bonds (distance) C4'-P energy: -130.126 bonds (distance) P-C4' energy: -123.073 flat angles C4'-P-C4' energy: -167.688 flat angles P-C4'-P energy: -88.024 tors. eta vs tors. theta energy: -186.905 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -2065.165773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.165773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.150213 (E_RNA) where: Base-Base interactions energy: -1397.834 where: short stacking energy: -591.941 Base-Backbone interact. energy: 0.261 local terms energy: -670.577421 where: bonds (distance) C4'-P energy: -136.273 bonds (distance) P-C4' energy: -139.091 flat angles C4'-P-C4' energy: -141.347 flat angles P-C4'-P energy: -90.917 tors. eta vs tors. theta energy: -162.949 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1906.356674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.356674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.152449 (E_RNA) where: Base-Base interactions energy: -1308.226 where: short stacking energy: -539.408 Base-Backbone interact. energy: -2.112 local terms energy: -598.813826 where: bonds (distance) C4'-P energy: -114.971 bonds (distance) P-C4' energy: -116.949 flat angles C4'-P-C4' energy: -139.831 flat angles P-C4'-P energy: -93.395 tors. eta vs tors. theta energy: -133.668 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1776.848562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.848562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.103850 (E_RNA) where: Base-Base interactions energy: -1239.794 where: short stacking energy: -516.166 Base-Backbone interact. energy: 3.093 local terms energy: -554.402374 where: bonds (distance) C4'-P energy: -104.326 bonds (distance) P-C4' energy: -133.421 flat angles C4'-P-C4' energy: -130.811 flat angles P-C4'-P energy: -60.340 tors. eta vs tors. theta energy: -125.505 Dist. restrs. and SS energy: 14.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2892.109665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.109665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.475250 (E_RNA) where: Base-Base interactions energy: -2037.585 where: short stacking energy: -843.474 Base-Backbone interact. energy: -3.327 local terms energy: -852.563548 where: bonds (distance) C4'-P energy: -153.541 bonds (distance) P-C4' energy: -164.651 flat angles C4'-P-C4' energy: -174.093 flat angles P-C4'-P energy: -117.840 tors. eta vs tors. theta energy: -242.439 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: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2823.329370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.329370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.016306 (E_RNA) where: Base-Base interactions energy: -1966.235 where: short stacking energy: -823.512 Base-Backbone interact. energy: -2.020 local terms energy: -856.761877 where: bonds (distance) C4'-P energy: -146.209 bonds (distance) P-C4' energy: -162.137 flat angles C4'-P-C4' energy: -182.839 flat angles P-C4'-P energy: -115.753 tors. eta vs tors. theta energy: -249.824 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: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2700.102718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.102718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.410591 (E_RNA) where: Base-Base interactions energy: -1871.647 where: short stacking energy: -787.422 Base-Backbone interact. energy: 3.543 local terms energy: -833.307272 where: bonds (distance) C4'-P energy: -146.296 bonds (distance) P-C4' energy: -139.280 flat angles C4'-P-C4' energy: -188.486 flat angles P-C4'-P energy: -125.351 tors. eta vs tors. theta energy: -233.894 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2518.524821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.524821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.581037 (E_RNA) where: Base-Base interactions energy: -1739.461 where: short stacking energy: -733.617 Base-Backbone interact. energy: -1.751 local terms energy: -778.368696 where: bonds (distance) C4'-P energy: -138.225 bonds (distance) P-C4' energy: -138.927 flat angles C4'-P-C4' energy: -172.093 flat angles P-C4'-P energy: -116.614 tors. eta vs tors. theta energy: -212.510 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2395.587787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.587787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.930312 (E_RNA) where: Base-Base interactions energy: -1608.990 where: short stacking energy: -702.641 Base-Backbone interact. energy: -0.761 local terms energy: -788.179438 where: bonds (distance) C4'-P energy: -149.043 bonds (distance) P-C4' energy: -143.089 flat angles C4'-P-C4' energy: -166.248 flat angles P-C4'-P energy: -120.291 tors. eta vs tors. theta energy: -209.509 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -2331.390697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.390697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.828138 (E_RNA) where: Base-Base interactions energy: -1611.555 where: short stacking energy: -664.212 Base-Backbone interact. energy: 4.210 local terms energy: -725.482948 where: bonds (distance) C4'-P energy: -135.862 bonds (distance) P-C4' energy: -145.671 flat angles C4'-P-C4' energy: -156.496 flat angles P-C4'-P energy: -109.509 tors. eta vs tors. theta energy: -177.944 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -2224.490138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.490138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.120440 (E_RNA) where: Base-Base interactions energy: -1538.857 where: short stacking energy: -626.384 Base-Backbone interact. energy: 4.035 local terms energy: -691.298509 where: bonds (distance) C4'-P energy: -128.646 bonds (distance) P-C4' energy: -148.206 flat angles C4'-P-C4' energy: -153.143 flat angles P-C4'-P energy: -102.332 tors. eta vs tors. theta energy: -158.972 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1990.486304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.486304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.777786 (E_RNA) where: Base-Base interactions energy: -1346.893 where: short stacking energy: -559.559 Base-Backbone interact. energy: 1.296 local terms energy: -647.180446 where: bonds (distance) C4'-P energy: -104.980 bonds (distance) P-C4' energy: -128.560 flat angles C4'-P-C4' energy: -159.313 flat angles P-C4'-P energy: -104.848 tors. eta vs tors. theta energy: -149.479 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: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1952.505060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.505060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.919084 (E_RNA) where: Base-Base interactions energy: -1311.341 where: short stacking energy: -560.528 Base-Backbone interact. energy: 1.994 local terms energy: -646.571749 where: bonds (distance) C4'-P energy: -133.764 bonds (distance) P-C4' energy: -135.674 flat angles C4'-P-C4' energy: -132.369 flat angles P-C4'-P energy: -94.852 tors. eta vs tors. theta energy: -149.913 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1819.552785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.552785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.794301 (E_RNA) where: Base-Base interactions energy: -1227.924 where: short stacking energy: -530.816 Base-Backbone interact. energy: 12.724 local terms energy: -621.594516 where: bonds (distance) C4'-P energy: -132.469 bonds (distance) P-C4' energy: -128.982 flat angles C4'-P-C4' energy: -138.507 flat angles P-C4'-P energy: -85.553 tors. eta vs tors. theta energy: -136.083 Dist. restrs. and SS energy: 17.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2888.742068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.742068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.887807 (E_RNA) where: Base-Base interactions energy: -2007.120 where: short stacking energy: -852.305 Base-Backbone interact. energy: -3.764 local terms energy: -880.003142 where: bonds (distance) C4'-P energy: -148.196 bonds (distance) P-C4' energy: -162.373 flat angles C4'-P-C4' energy: -188.247 flat angles P-C4'-P energy: -132.085 tors. eta vs tors. theta energy: -249.101 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2819.265122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.265122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.872737 (E_RNA) where: Base-Base interactions energy: -1963.208 where: short stacking energy: -811.587 Base-Backbone interact. energy: -0.925 local terms energy: -856.739183 where: bonds (distance) C4'-P energy: -166.726 bonds (distance) P-C4' energy: -148.573 flat angles C4'-P-C4' energy: -169.447 flat angles P-C4'-P energy: -128.375 tors. eta vs tors. theta energy: -243.617 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2739.156255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.156255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.241044 (E_RNA) where: Base-Base interactions energy: -1895.862 where: short stacking energy: -812.038 Base-Backbone interact. energy: -0.293 local terms energy: -845.086132 where: bonds (distance) C4'-P energy: -148.287 bonds (distance) P-C4' energy: -164.280 flat angles C4'-P-C4' energy: -169.847 flat angles P-C4'-P energy: -120.234 tors. eta vs tors. theta energy: -242.439 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2560.875414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.875414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.433366 (E_RNA) where: Base-Base interactions energy: -1771.780 where: short stacking energy: -741.684 Base-Backbone interact. energy: -2.856 local terms energy: -788.797955 where: bonds (distance) C4'-P energy: -133.529 bonds (distance) P-C4' energy: -148.197 flat angles C4'-P-C4' energy: -180.327 flat angles P-C4'-P energy: -115.393 tors. eta vs tors. theta energy: -211.352 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2364.821734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.821734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.521073 (E_RNA) where: Base-Base interactions energy: -1612.920 where: short stacking energy: -674.494 Base-Backbone interact. energy: -0.288 local terms energy: -754.312764 where: bonds (distance) C4'-P energy: -157.962 bonds (distance) P-C4' energy: -148.189 flat angles C4'-P-C4' energy: -152.020 flat angles P-C4'-P energy: -103.344 tors. eta vs tors. theta energy: -192.798 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -2291.167193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.167193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.435225 (E_RNA) where: Base-Base interactions energy: -1570.433 where: short stacking energy: -629.343 Base-Backbone interact. energy: -2.903 local terms energy: -720.099608 where: bonds (distance) C4'-P energy: -148.343 bonds (distance) P-C4' energy: -141.389 flat angles C4'-P-C4' energy: -149.308 flat angles P-C4'-P energy: -111.497 tors. eta vs tors. theta energy: -169.563 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -2221.838598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.838598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.598264 (E_RNA) where: Base-Base interactions energy: -1526.354 where: short stacking energy: -664.394 Base-Backbone interact. energy: 2.216 local terms energy: -700.459924 where: bonds (distance) C4'-P energy: -146.923 bonds (distance) P-C4' energy: -128.418 flat angles C4'-P-C4' energy: -158.325 flat angles P-C4'-P energy: -84.515 tors. eta vs tors. theta energy: -182.279 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -2030.692698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.692698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.797650 (E_RNA) where: Base-Base interactions energy: -1389.291 where: short stacking energy: -569.453 Base-Backbone interact. energy: -1.068 local terms energy: -642.438558 where: bonds (distance) C4'-P energy: -139.066 bonds (distance) P-C4' energy: -128.692 flat angles C4'-P-C4' energy: -154.336 flat angles P-C4'-P energy: -79.243 tors. eta vs tors. theta energy: -141.101 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1945.295961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.295961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.101640 (E_RNA) where: Base-Base interactions energy: -1322.171 where: short stacking energy: -564.968 Base-Backbone interact. energy: 3.687 local terms energy: -628.616799 where: bonds (distance) C4'-P energy: -122.748 bonds (distance) P-C4' energy: -128.872 flat angles C4'-P-C4' energy: -155.248 flat angles P-C4'-P energy: -80.098 tors. eta vs tors. theta energy: -141.650 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: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1753.735203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.735203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.472892 (E_RNA) where: Base-Base interactions energy: -1217.548 where: short stacking energy: -495.958 Base-Backbone interact. energy: -2.849 local terms energy: -546.076533 where: bonds (distance) C4'-P energy: -105.808 bonds (distance) P-C4' energy: -100.000 flat angles C4'-P-C4' energy: -139.151 flat angles P-C4'-P energy: -83.192 tors. eta vs tors. theta energy: -117.925 Dist. restrs. and SS energy: 12.738 (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: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2896.073665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.073665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.583975 (E_RNA) where: Base-Base interactions energy: -1995.563 where: short stacking energy: -838.605 Base-Backbone interact. energy: -1.654 local terms energy: -900.366304 where: bonds (distance) C4'-P energy: -175.968 bonds (distance) P-C4' energy: -154.182 flat angles C4'-P-C4' energy: -192.782 flat angles P-C4'-P energy: -125.291 tors. eta vs tors. theta energy: -252.142 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2843.374333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.374333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.581530 (E_RNA) where: Base-Base interactions energy: -1955.099 where: short stacking energy: -848.976 Base-Backbone interact. energy: -2.569 local terms energy: -887.913912 where: bonds (distance) C4'-P energy: -159.527 bonds (distance) P-C4' energy: -160.097 flat angles C4'-P-C4' energy: -183.680 flat angles P-C4'-P energy: -133.760 tors. eta vs tors. theta energy: -250.849 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2729.276836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.276836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.718869 (E_RNA) where: Base-Base interactions energy: -1898.446 where: short stacking energy: -793.243 Base-Backbone interact. energy: -4.087 local terms energy: -829.185923 where: bonds (distance) C4'-P energy: -148.694 bonds (distance) P-C4' energy: -147.009 flat angles C4'-P-C4' energy: -173.123 flat angles P-C4'-P energy: -127.471 tors. eta vs tors. theta energy: -232.889 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2579.576878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.576878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.595256 (E_RNA) where: Base-Base interactions energy: -1760.511 where: short stacking energy: -732.413 Base-Backbone interact. energy: -2.422 local terms energy: -817.661890 where: bonds (distance) C4'-P energy: -150.376 bonds (distance) P-C4' energy: -146.470 flat angles C4'-P-C4' energy: -177.652 flat angles P-C4'-P energy: -125.850 tors. eta vs tors. theta energy: -217.314 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2359.261117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.261117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.056528 (E_RNA) where: Base-Base interactions energy: -1597.798 where: short stacking energy: -665.598 Base-Backbone interact. energy: -0.956 local terms energy: -762.301997 where: bonds (distance) C4'-P energy: -156.355 bonds (distance) P-C4' energy: -137.239 flat angles C4'-P-C4' energy: -159.469 flat angles P-C4'-P energy: -118.877 tors. eta vs tors. theta energy: -190.362 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -2309.597852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.597852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.896549 (E_RNA) where: Base-Base interactions energy: -1565.635 where: short stacking energy: -660.545 Base-Backbone interact. energy: 2.593 local terms energy: -747.854693 where: bonds (distance) C4'-P energy: -136.241 bonds (distance) P-C4' energy: -148.715 flat angles C4'-P-C4' energy: -168.181 flat angles P-C4'-P energy: -103.395 tors. eta vs tors. theta energy: -191.323 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -2213.848826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.848826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.644577 (E_RNA) where: Base-Base interactions energy: -1513.375 where: short stacking energy: -619.162 Base-Backbone interact. energy: -2.539 local terms energy: -700.730986 where: bonds (distance) C4'-P energy: -129.646 bonds (distance) P-C4' energy: -149.510 flat angles C4'-P-C4' energy: -158.655 flat angles P-C4'-P energy: -90.844 tors. eta vs tors. theta energy: -172.076 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: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1996.781166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.781166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.226059 (E_RNA) where: Base-Base interactions energy: -1349.987 where: short stacking energy: -562.432 Base-Backbone interact. energy: -2.804 local terms energy: -646.435209 where: bonds (distance) C4'-P energy: -127.440 bonds (distance) P-C4' energy: -127.734 flat angles C4'-P-C4' energy: -152.214 flat angles P-C4'-P energy: -83.191 tors. eta vs tors. theta energy: -155.856 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: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1958.241049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.241049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.971631 (E_RNA) where: Base-Base interactions energy: -1336.307 where: short stacking energy: -557.742 Base-Backbone interact. energy: 7.383 local terms energy: -632.047039 where: bonds (distance) C4'-P energy: -118.743 bonds (distance) P-C4' energy: -151.337 flat angles C4'-P-C4' energy: -133.516 flat angles P-C4'-P energy: -94.146 tors. eta vs tors. theta energy: -134.305 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1743.613875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.613875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.458244 (E_RNA) where: Base-Base interactions energy: -1158.142 where: short stacking energy: -474.218 Base-Backbone interact. energy: 6.651 local terms energy: -604.966934 where: bonds (distance) C4'-P energy: -106.862 bonds (distance) P-C4' energy: -156.239 flat angles C4'-P-C4' energy: -139.407 flat angles P-C4'-P energy: -101.133 tors. eta vs tors. theta energy: -101.325 Dist. restrs. and SS energy: 12.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2900.869356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.869356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.209456 (E_RNA) where: Base-Base interactions energy: -1998.165 where: short stacking energy: -820.391 Base-Backbone interact. energy: -2.840 local terms energy: -901.204156 where: bonds (distance) C4'-P energy: -168.584 bonds (distance) P-C4' energy: -158.622 flat angles C4'-P-C4' energy: -191.834 flat angles P-C4'-P energy: -135.846 tors. eta vs tors. theta energy: -246.319 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2801.639240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.639240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.307228 (E_RNA) where: Base-Base interactions energy: -1927.842 where: short stacking energy: -823.690 Base-Backbone interact. energy: -4.014 local terms energy: -872.450614 where: bonds (distance) C4'-P energy: -145.600 bonds (distance) P-C4' energy: -177.330 flat angles C4'-P-C4' energy: -184.565 flat angles P-C4'-P energy: -130.332 tors. eta vs tors. theta energy: -234.623 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2754.192424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.192424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.619394 (E_RNA) where: Base-Base interactions energy: -1940.909 where: short stacking energy: -789.137 Base-Backbone interact. energy: -3.215 local terms energy: -811.495001 where: bonds (distance) C4'-P energy: -146.071 bonds (distance) P-C4' energy: -136.029 flat angles C4'-P-C4' energy: -177.321 flat angles P-C4'-P energy: -114.274 tors. eta vs tors. theta energy: -237.800 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2580.634872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.634872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.824181 (E_RNA) where: Base-Base interactions energy: -1803.786 where: short stacking energy: -746.850 Base-Backbone interact. energy: 6.663 local terms energy: -785.701614 where: bonds (distance) C4'-P energy: -141.078 bonds (distance) P-C4' energy: -136.092 flat angles C4'-P-C4' energy: -175.816 flat angles P-C4'-P energy: -107.724 tors. eta vs tors. theta energy: -224.991 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2372.528785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.528785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.683314 (E_RNA) where: Base-Base interactions energy: -1616.547 where: short stacking energy: -681.458 Base-Backbone interact. energy: -2.974 local terms energy: -755.161999 where: bonds (distance) C4'-P energy: -146.107 bonds (distance) P-C4' energy: -130.482 flat angles C4'-P-C4' energy: -184.401 flat angles P-C4'-P energy: -112.016 tors. eta vs tors. theta energy: -182.157 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2282.978209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.978209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.703033 (E_RNA) where: Base-Base interactions energy: -1567.945 where: short stacking energy: -679.663 Base-Backbone interact. energy: 4.415 local terms energy: -722.173204 where: bonds (distance) C4'-P energy: -137.057 bonds (distance) P-C4' energy: -131.757 flat angles C4'-P-C4' energy: -155.629 flat angles P-C4'-P energy: -109.287 tors. eta vs tors. theta energy: -188.442 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: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -2117.867632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.867632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.662169 (E_RNA) where: Base-Base interactions energy: -1451.792 where: short stacking energy: -594.092 Base-Backbone interact. energy: 2.119 local terms energy: -669.988567 where: bonds (distance) C4'-P energy: -144.219 bonds (distance) P-C4' energy: -137.644 flat angles C4'-P-C4' energy: -132.891 flat angles P-C4'-P energy: -95.559 tors. eta vs tors. theta energy: -159.676 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -2006.392508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.392508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.091622 (E_RNA) where: Base-Base interactions energy: -1360.099 where: short stacking energy: -580.953 Base-Backbone interact. energy: -0.029 local terms energy: -648.963821 where: bonds (distance) C4'-P energy: -124.903 bonds (distance) P-C4' energy: -120.779 flat angles C4'-P-C4' energy: -151.831 flat angles P-C4'-P energy: -93.908 tors. eta vs tors. theta energy: -157.543 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: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1967.278060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.278060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.658967 (E_RNA) where: Base-Base interactions energy: -1317.771 where: short stacking energy: -560.188 Base-Backbone interact. energy: 1.654 local terms energy: -654.541947 where: bonds (distance) C4'-P energy: -122.959 bonds (distance) P-C4' energy: -134.879 flat angles C4'-P-C4' energy: -151.736 flat angles P-C4'-P energy: -100.786 tors. eta vs tors. theta energy: -144.182 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1737.683026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.683026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.676857 (E_RNA) where: Base-Base interactions energy: -1172.891 where: short stacking energy: -497.946 Base-Backbone interact. energy: 2.983 local terms energy: -575.769122 where: bonds (distance) C4'-P energy: -121.010 bonds (distance) P-C4' energy: -128.481 flat angles C4'-P-C4' energy: -142.986 flat angles P-C4'-P energy: -72.482 tors. eta vs tors. theta energy: -110.811 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2945.357654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.357654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.802709 (E_RNA) where: Base-Base interactions energy: -2063.292 where: short stacking energy: -840.366 Base-Backbone interact. energy: -3.613 local terms energy: -879.897762 where: bonds (distance) C4'-P energy: -154.144 bonds (distance) P-C4' energy: -155.803 flat angles C4'-P-C4' energy: -194.645 flat angles P-C4'-P energy: -132.043 tors. eta vs tors. theta energy: -243.264 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2764.944786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.944786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.467486 (E_RNA) where: Base-Base interactions energy: -1912.283 where: short stacking energy: -811.948 Base-Backbone interact. energy: 5.483 local terms energy: -860.667515 where: bonds (distance) C4'-P energy: -156.441 bonds (distance) P-C4' energy: -153.022 flat angles C4'-P-C4' energy: -193.712 flat angles P-C4'-P energy: -116.626 tors. eta vs tors. theta energy: -240.867 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2766.178815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.178815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.308676 (E_RNA) where: Base-Base interactions energy: -1939.320 where: short stacking energy: -787.211 Base-Backbone interact. energy: -4.752 local terms energy: -825.236932 where: bonds (distance) C4'-P energy: -158.619 bonds (distance) P-C4' energy: -167.428 flat angles C4'-P-C4' energy: -167.358 flat angles P-C4'-P energy: -104.388 tors. eta vs tors. theta energy: -227.444 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: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2525.669947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.669947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.634562 (E_RNA) where: Base-Base interactions energy: -1755.859 where: short stacking energy: -743.115 Base-Backbone interact. energy: -1.345 local terms energy: -770.430867 where: bonds (distance) C4'-P energy: -146.933 bonds (distance) P-C4' energy: -132.710 flat angles C4'-P-C4' energy: -164.059 flat angles P-C4'-P energy: -112.240 tors. eta vs tors. theta energy: -214.489 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -2354.957351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.957351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.220432 (E_RNA) where: Base-Base interactions energy: -1613.079 where: short stacking energy: -692.375 Base-Backbone interact. energy: 0.355 local terms energy: -743.496407 where: bonds (distance) C4'-P energy: -124.129 bonds (distance) P-C4' energy: -156.119 flat angles C4'-P-C4' energy: -146.455 flat angles P-C4'-P energy: -122.331 tors. eta vs tors. theta energy: -194.462 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -2310.138512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.138512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.778193 (E_RNA) where: Base-Base interactions energy: -1552.218 where: short stacking energy: -648.774 Base-Backbone interact. energy: -1.017 local terms energy: -757.542684 where: bonds (distance) C4'-P energy: -140.103 bonds (distance) P-C4' energy: -160.253 flat angles C4'-P-C4' energy: -172.631 flat angles P-C4'-P energy: -101.758 tors. eta vs tors. theta energy: -182.797 Dist. restrs. and SS energy: 0.640 (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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -2159.444782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.444782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.491448 (E_RNA) where: Base-Base interactions energy: -1469.434 where: short stacking energy: -616.447 Base-Backbone interact. energy: 0.627 local terms energy: -692.684001 where: bonds (distance) C4'-P energy: -142.537 bonds (distance) P-C4' energy: -137.100 flat angles C4'-P-C4' energy: -155.760 flat angles P-C4'-P energy: -94.949 tors. eta vs tors. theta energy: -162.338 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -2000.024786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.024786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.675035 (E_RNA) where: Base-Base interactions energy: -1352.676 where: short stacking energy: -566.397 Base-Backbone interact. energy: 0.648 local terms energy: -650.647152 where: bonds (distance) C4'-P energy: -141.232 bonds (distance) P-C4' energy: -142.791 flat angles C4'-P-C4' energy: -135.194 flat angles P-C4'-P energy: -91.452 tors. eta vs tors. theta energy: -139.978 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1951.777263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.777263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.374457 (E_RNA) where: Base-Base interactions energy: -1321.343 where: short stacking energy: -530.269 Base-Backbone interact. energy: 2.410 local terms energy: -636.441619 where: bonds (distance) C4'-P energy: -125.020 bonds (distance) P-C4' energy: -130.634 flat angles C4'-P-C4' energy: -147.769 flat angles P-C4'-P energy: -89.968 tors. eta vs tors. theta energy: -143.051 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: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1741.511960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.511960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.305369 (E_RNA) where: Base-Base interactions energy: -1160.431 where: short stacking energy: -490.955 Base-Backbone interact. energy: -0.364 local terms energy: -596.510796 where: bonds (distance) C4'-P energy: -131.122 bonds (distance) P-C4' energy: -119.808 flat angles C4'-P-C4' energy: -135.525 flat angles P-C4'-P energy: -76.525 tors. eta vs tors. theta energy: -133.530 Dist. restrs. and SS energy: 15.793 (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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2919.763072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.763072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.845999 (E_RNA) where: Base-Base interactions energy: -2026.103 where: short stacking energy: -822.170 Base-Backbone interact. energy: -5.050 local terms energy: -889.692763 where: bonds (distance) C4'-P energy: -145.958 bonds (distance) P-C4' energy: -171.185 flat angles C4'-P-C4' energy: -193.143 flat angles P-C4'-P energy: -140.470 tors. eta vs tors. theta energy: -238.937 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2803.121124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.121124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.093305 (E_RNA) where: Base-Base interactions energy: -1952.962 where: short stacking energy: -822.350 Base-Backbone interact. energy: -4.209 local terms energy: -847.921738 where: bonds (distance) C4'-P energy: -153.644 bonds (distance) P-C4' energy: -157.255 flat angles C4'-P-C4' energy: -188.481 flat angles P-C4'-P energy: -110.544 tors. eta vs tors. theta energy: -237.997 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2735.786970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.786970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.357231 (E_RNA) where: Base-Base interactions energy: -1900.064 where: short stacking energy: -796.719 Base-Backbone interact. energy: 3.358 local terms energy: -841.651282 where: bonds (distance) C4'-P energy: -168.086 bonds (distance) P-C4' energy: -152.207 flat angles C4'-P-C4' energy: -179.743 flat angles P-C4'-P energy: -107.193 tors. eta vs tors. theta energy: -234.422 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2561.969129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.969129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.384418 (E_RNA) where: Base-Base interactions energy: -1734.580 where: short stacking energy: -719.229 Base-Backbone interact. energy: -2.124 local terms energy: -826.680008 where: bonds (distance) C4'-P energy: -148.490 bonds (distance) P-C4' energy: -160.143 flat angles C4'-P-C4' energy: -172.362 flat angles P-C4'-P energy: -116.488 tors. eta vs tors. theta energy: -229.196 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2453.572381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.572381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.037112 (E_RNA) where: Base-Base interactions energy: -1697.811 where: short stacking energy: -703.232 Base-Backbone interact. energy: 3.079 local terms energy: -760.305345 where: bonds (distance) C4'-P energy: -144.196 bonds (distance) P-C4' energy: -155.040 flat angles C4'-P-C4' energy: -159.285 flat angles P-C4'-P energy: -103.600 tors. eta vs tors. theta energy: -198.184 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2366.245861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.245861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.021475 (E_RNA) where: Base-Base interactions energy: -1612.130 where: short stacking energy: -653.276 Base-Backbone interact. energy: -2.147 local terms energy: -754.744489 where: bonds (distance) C4'-P energy: -152.328 bonds (distance) P-C4' energy: -157.267 flat angles C4'-P-C4' energy: -158.370 flat angles P-C4'-P energy: -107.201 tors. eta vs tors. theta energy: -179.578 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -2130.088320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.088320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.070757 (E_RNA) where: Base-Base interactions energy: -1468.131 where: short stacking energy: -597.322 Base-Backbone interact. energy: 11.907 local terms energy: -677.846552 where: bonds (distance) C4'-P energy: -116.658 bonds (distance) P-C4' energy: -135.132 flat angles C4'-P-C4' energy: -158.468 flat angles P-C4'-P energy: -105.993 tors. eta vs tors. theta energy: -161.596 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -2027.899020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.899020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.126047 (E_RNA) where: Base-Base interactions energy: -1359.324 where: short stacking energy: -555.176 Base-Backbone interact. energy: 0.127 local terms energy: -670.928820 where: bonds (distance) C4'-P energy: -142.922 bonds (distance) P-C4' energy: -150.192 flat angles C4'-P-C4' energy: -140.647 flat angles P-C4'-P energy: -80.017 tors. eta vs tors. theta energy: -157.151 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1941.605621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.605621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.339059 (E_RNA) where: Base-Base interactions energy: -1318.736 where: short stacking energy: -519.939 Base-Backbone interact. energy: 0.193 local terms energy: -625.796627 where: bonds (distance) C4'-P energy: -129.548 bonds (distance) P-C4' energy: -135.675 flat angles C4'-P-C4' energy: -149.759 flat angles P-C4'-P energy: -85.450 tors. eta vs tors. theta energy: -125.364 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: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1777.442732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.442732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.778868 (E_RNA) where: Base-Base interactions energy: -1196.065 where: short stacking energy: -488.921 Base-Backbone interact. energy: 0.272 local terms energy: -587.985629 where: bonds (distance) C4'-P energy: -126.275 bonds (distance) P-C4' energy: -132.895 flat angles C4'-P-C4' energy: -118.159 flat angles P-C4'-P energy: -79.375 tors. eta vs tors. theta energy: -131.282 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2902.122015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.122015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.338944 (E_RNA) where: Base-Base interactions energy: -2023.082 where: short stacking energy: -837.847 Base-Backbone interact. energy: 0.644 local terms energy: -880.900587 where: bonds (distance) C4'-P energy: -157.288 bonds (distance) P-C4' energy: -168.933 flat angles C4'-P-C4' energy: -177.760 flat angles P-C4'-P energy: -124.239 tors. eta vs tors. theta energy: -252.680 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2821.482392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.482392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.432923 (E_RNA) where: Base-Base interactions energy: -1983.752 where: short stacking energy: -822.248 Base-Backbone interact. energy: -4.994 local terms energy: -833.686882 where: bonds (distance) C4'-P energy: -158.148 bonds (distance) P-C4' energy: -163.141 flat angles C4'-P-C4' energy: -165.553 flat angles P-C4'-P energy: -113.716 tors. eta vs tors. theta energy: -233.129 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2718.304177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.304177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.120370 (E_RNA) where: Base-Base interactions energy: -1872.790 where: short stacking energy: -796.471 Base-Backbone interact. energy: -1.777 local terms energy: -846.553922 where: bonds (distance) C4'-P energy: -155.541 bonds (distance) P-C4' energy: -152.150 flat angles C4'-P-C4' energy: -182.394 flat angles P-C4'-P energy: -119.761 tors. eta vs tors. theta energy: -236.707 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2604.652536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.652536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.896531 (E_RNA) where: Base-Base interactions energy: -1780.060 where: short stacking energy: -757.477 Base-Backbone interact. energy: -1.674 local terms energy: -825.162008 where: bonds (distance) C4'-P energy: -148.962 bonds (distance) P-C4' energy: -156.139 flat angles C4'-P-C4' energy: -172.500 flat angles P-C4'-P energy: -119.770 tors. eta vs tors. theta energy: -227.790 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2463.061913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.061913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.467504 (E_RNA) where: Base-Base interactions energy: -1702.710 where: short stacking energy: -697.320 Base-Backbone interact. energy: -3.033 local terms energy: -759.724495 where: bonds (distance) C4'-P energy: -140.915 bonds (distance) P-C4' energy: -144.099 flat angles C4'-P-C4' energy: -158.443 flat angles P-C4'-P energy: -115.504 tors. eta vs tors. theta energy: -200.764 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: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2318.375884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.375884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.971496 (E_RNA) where: Base-Base interactions energy: -1601.621 where: short stacking energy: -676.806 Base-Backbone interact. energy: 0.789 local terms energy: -719.139009 where: bonds (distance) C4'-P energy: -142.693 bonds (distance) P-C4' energy: -145.930 flat angles C4'-P-C4' energy: -156.417 flat angles P-C4'-P energy: -89.440 tors. eta vs tors. theta energy: -184.660 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -2177.121167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.121167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.727550 (E_RNA) where: Base-Base interactions energy: -1494.100 where: short stacking energy: -624.889 Base-Backbone interact. energy: 0.565 local terms energy: -687.193067 where: bonds (distance) C4'-P energy: -124.167 bonds (distance) P-C4' energy: -149.763 flat angles C4'-P-C4' energy: -159.028 flat angles P-C4'-P energy: -90.505 tors. eta vs tors. theta energy: -163.730 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -2049.741725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.741725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.403572 (E_RNA) where: Base-Base interactions energy: -1408.390 where: short stacking energy: -588.089 Base-Backbone interact. energy: 4.337 local terms energy: -647.350811 where: bonds (distance) C4'-P energy: -127.742 bonds (distance) P-C4' energy: -143.327 flat angles C4'-P-C4' energy: -142.937 flat angles P-C4'-P energy: -95.337 tors. eta vs tors. theta energy: -138.008 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1932.332910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.332910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.667646 (E_RNA) where: Base-Base interactions energy: -1313.892 where: short stacking energy: -545.095 Base-Backbone interact. energy: -3.563 local terms energy: -617.213461 where: bonds (distance) C4'-P energy: -127.601 bonds (distance) P-C4' energy: -135.177 flat angles C4'-P-C4' energy: -138.281 flat angles P-C4'-P energy: -76.909 tors. eta vs tors. theta energy: -139.245 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1738.503675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.503675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.012740 (E_RNA) where: Base-Base interactions energy: -1179.247 where: short stacking energy: -497.769 Base-Backbone interact. energy: -4.317 local terms energy: -572.448249 where: bonds (distance) C4'-P energy: -131.904 bonds (distance) P-C4' energy: -150.865 flat angles C4'-P-C4' energy: -136.225 flat angles P-C4'-P energy: -54.127 tors. eta vs tors. theta energy: -99.326 Dist. restrs. and SS energy: 17.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2897.050455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.050455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.175896 (E_RNA) where: Base-Base interactions energy: -2037.965 where: short stacking energy: -854.150 Base-Backbone interact. energy: 2.401 local terms energy: -863.612312 where: bonds (distance) C4'-P energy: -148.823 bonds (distance) P-C4' energy: -151.554 flat angles C4'-P-C4' energy: -195.896 flat angles P-C4'-P energy: -128.274 tors. eta vs tors. theta energy: -239.064 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2834.214065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.214065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.574093 (E_RNA) where: Base-Base interactions energy: -1969.729 where: short stacking energy: -820.869 Base-Backbone interact. energy: -6.341 local terms energy: -859.503715 where: bonds (distance) C4'-P energy: -155.860 bonds (distance) P-C4' energy: -162.080 flat angles C4'-P-C4' energy: -184.116 flat angles P-C4'-P energy: -125.984 tors. eta vs tors. theta energy: -231.463 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2735.804734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.804734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.790403 (E_RNA) where: Base-Base interactions energy: -1906.281 where: short stacking energy: -789.733 Base-Backbone interact. energy: -2.080 local terms energy: -830.429426 where: bonds (distance) C4'-P energy: -163.167 bonds (distance) P-C4' energy: -143.481 flat angles C4'-P-C4' energy: -174.844 flat angles P-C4'-P energy: -112.547 tors. eta vs tors. theta energy: -236.390 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2582.984818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.984818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.402381 (E_RNA) where: Base-Base interactions energy: -1786.368 where: short stacking energy: -733.705 Base-Backbone interact. energy: -3.797 local terms energy: -794.237823 where: bonds (distance) C4'-P energy: -148.121 bonds (distance) P-C4' energy: -140.328 flat angles C4'-P-C4' energy: -170.272 flat angles P-C4'-P energy: -114.228 tors. eta vs tors. theta energy: -221.290 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2481.037643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.037643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.419230 (E_RNA) where: Base-Base interactions energy: -1733.845 where: short stacking energy: -717.317 Base-Backbone interact. energy: -1.438 local terms energy: -747.136004 where: bonds (distance) C4'-P energy: -139.156 bonds (distance) P-C4' energy: -114.014 flat angles C4'-P-C4' energy: -168.800 flat angles P-C4'-P energy: -120.956 tors. eta vs tors. theta energy: -204.210 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2334.324811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.324811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.651181 (E_RNA) where: Base-Base interactions energy: -1591.796 where: short stacking energy: -674.405 Base-Backbone interact. energy: 0.320 local terms energy: -746.174688 where: bonds (distance) C4'-P energy: -140.476 bonds (distance) P-C4' energy: -155.179 flat angles C4'-P-C4' energy: -168.339 flat angles P-C4'-P energy: -91.651 tors. eta vs tors. theta energy: -190.529 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -2166.570852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.570852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.826446 (E_RNA) where: Base-Base interactions energy: -1499.490 where: short stacking energy: -649.083 Base-Backbone interact. energy: 3.531 local terms energy: -672.867720 where: bonds (distance) C4'-P energy: -119.241 bonds (distance) P-C4' energy: -143.996 flat angles C4'-P-C4' energy: -158.937 flat angles P-C4'-P energy: -84.783 tors. eta vs tors. theta energy: -165.910 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: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -2037.503839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.503839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.876417 (E_RNA) where: Base-Base interactions energy: -1387.214 where: short stacking energy: -588.602 Base-Backbone interact. energy: 3.897 local terms energy: -655.560043 where: bonds (distance) C4'-P energy: -146.636 bonds (distance) P-C4' energy: -127.821 flat angles C4'-P-C4' energy: -145.806 flat angles P-C4'-P energy: -83.145 tors. eta vs tors. theta energy: -152.153 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1944.621418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.621418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.479560 (E_RNA) where: Base-Base interactions energy: -1324.877 where: short stacking energy: -549.542 Base-Backbone interact. energy: -1.151 local terms energy: -622.451901 where: bonds (distance) C4'-P energy: -122.757 bonds (distance) P-C4' energy: -123.583 flat angles C4'-P-C4' energy: -155.899 flat angles P-C4'-P energy: -70.405 tors. eta vs tors. theta energy: -149.808 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1816.005274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.005274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.166971 (E_RNA) where: Base-Base interactions energy: -1255.802 where: short stacking energy: -533.283 Base-Backbone interact. energy: -1.349 local terms energy: -570.016048 where: bonds (distance) C4'-P energy: -131.595 bonds (distance) P-C4' energy: -131.248 flat angles C4'-P-C4' energy: -120.753 flat angles P-C4'-P energy: -57.293 tors. eta vs tors. theta energy: -129.127 Dist. restrs. and SS energy: 11.162 (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: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2885.212825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.212825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.377322 (E_RNA) where: Base-Base interactions energy: -2028.378 where: short stacking energy: -830.682 Base-Backbone interact. energy: 2.998 local terms energy: -861.997982 where: bonds (distance) C4'-P energy: -154.135 bonds (distance) P-C4' energy: -161.123 flat angles C4'-P-C4' energy: -187.644 flat angles P-C4'-P energy: -116.079 tors. eta vs tors. theta energy: -243.016 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: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2823.754041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.754041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.336853 (E_RNA) where: Base-Base interactions energy: -1978.501 where: short stacking energy: -813.243 Base-Backbone interact. energy: -4.460 local terms energy: -842.375818 where: bonds (distance) C4'-P energy: -158.866 bonds (distance) P-C4' energy: -148.149 flat angles C4'-P-C4' energy: -183.822 flat angles P-C4'-P energy: -114.731 tors. eta vs tors. theta energy: -236.808 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: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2704.270783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.270783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.585949 (E_RNA) where: Base-Base interactions energy: -1870.088 where: short stacking energy: -770.314 Base-Backbone interact. energy: -4.017 local terms energy: -832.480430 where: bonds (distance) C4'-P energy: -160.541 bonds (distance) P-C4' energy: -166.784 flat angles C4'-P-C4' energy: -165.682 flat angles P-C4'-P energy: -113.267 tors. eta vs tors. theta energy: -226.208 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2622.184858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.184858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.291410 (E_RNA) where: Base-Base interactions energy: -1817.302 where: short stacking energy: -745.257 Base-Backbone interact. energy: 3.169 local terms energy: -809.158672 where: bonds (distance) C4'-P energy: -168.074 bonds (distance) P-C4' energy: -143.367 flat angles C4'-P-C4' energy: -172.673 flat angles P-C4'-P energy: -111.606 tors. eta vs tors. theta energy: -213.439 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2446.799533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.799533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.490195 (E_RNA) where: Base-Base interactions energy: -1697.177 where: short stacking energy: -730.584 Base-Backbone interact. energy: -2.947 local terms energy: -748.366931 where: bonds (distance) C4'-P energy: -122.408 bonds (distance) P-C4' energy: -153.247 flat angles C4'-P-C4' energy: -173.387 flat angles P-C4'-P energy: -114.709 tors. eta vs tors. theta energy: -184.616 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2319.312701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.312701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.065534 (E_RNA) where: Base-Base interactions energy: -1594.138 where: short stacking energy: -662.272 Base-Backbone interact. energy: 6.205 local terms energy: -734.132443 where: bonds (distance) C4'-P energy: -132.074 bonds (distance) P-C4' energy: -160.398 flat angles C4'-P-C4' energy: -151.743 flat angles P-C4'-P energy: -107.716 tors. eta vs tors. theta energy: -182.202 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -2142.887515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.887515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.768084 (E_RNA) where: Base-Base interactions energy: -1442.103 where: short stacking energy: -614.944 Base-Backbone interact. energy: -4.090 local terms energy: -701.575044 where: bonds (distance) C4'-P energy: -133.814 bonds (distance) P-C4' energy: -132.030 flat angles C4'-P-C4' energy: -165.082 flat angles P-C4'-P energy: -107.478 tors. eta vs tors. theta energy: -163.170 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -2028.320176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.320176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.058086 (E_RNA) where: Base-Base interactions energy: -1385.633 where: short stacking energy: -599.365 Base-Backbone interact. energy: -1.563 local terms energy: -643.862263 where: bonds (distance) C4'-P energy: -125.535 bonds (distance) P-C4' energy: -129.356 flat angles C4'-P-C4' energy: -148.055 flat angles P-C4'-P energy: -93.391 tors. eta vs tors. theta energy: -147.525 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: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1924.418828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.418828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.538539 (E_RNA) where: Base-Base interactions energy: -1293.749 where: short stacking energy: -524.313 Base-Backbone interact. energy: 1.009 local terms energy: -635.798717 where: bonds (distance) C4'-P energy: -136.029 bonds (distance) P-C4' energy: -151.302 flat angles C4'-P-C4' energy: -133.148 flat angles P-C4'-P energy: -91.937 tors. eta vs tors. theta energy: -123.383 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1871.191789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.191789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.813921 (E_RNA) where: Base-Base interactions energy: -1299.328 where: short stacking energy: -499.145 Base-Backbone interact. energy: 2.931 local terms energy: -577.416960 where: bonds (distance) C4'-P energy: -145.308 bonds (distance) P-C4' energy: -110.440 flat angles C4'-P-C4' energy: -131.634 flat angles P-C4'-P energy: -79.904 tors. eta vs tors. theta energy: -110.132 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: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2869.781284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.781284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.239598 (E_RNA) where: Base-Base interactions energy: -2035.224 where: short stacking energy: -843.905 Base-Backbone interact. energy: -2.596 local terms energy: -833.419756 where: bonds (distance) C4'-P energy: -151.012 bonds (distance) P-C4' energy: -159.648 flat angles C4'-P-C4' energy: -172.138 flat angles P-C4'-P energy: -104.255 tors. eta vs tors. theta energy: -246.367 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2836.884040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.884040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.436686 (E_RNA) where: Base-Base interactions energy: -1971.931 where: short stacking energy: -827.532 Base-Backbone interact. energy: -2.093 local terms energy: -864.412628 where: bonds (distance) C4'-P energy: -147.326 bonds (distance) P-C4' energy: -158.234 flat angles C4'-P-C4' energy: -186.626 flat angles P-C4'-P energy: -130.028 tors. eta vs tors. theta energy: -242.199 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2702.777693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.777693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.616684 (E_RNA) where: Base-Base interactions energy: -1877.712 where: short stacking energy: -780.510 Base-Backbone interact. energy: -1.514 local terms energy: -826.390833 where: bonds (distance) C4'-P energy: -156.264 bonds (distance) P-C4' energy: -139.832 flat angles C4'-P-C4' energy: -182.413 flat angles P-C4'-P energy: -114.008 tors. eta vs tors. theta energy: -233.875 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2584.242013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.242013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.249963 (E_RNA) where: Base-Base interactions energy: -1790.012 where: short stacking energy: -732.389 Base-Backbone interact. energy: -0.277 local terms energy: -794.960898 where: bonds (distance) C4'-P energy: -138.629 bonds (distance) P-C4' energy: -153.933 flat angles C4'-P-C4' energy: -179.781 flat angles P-C4'-P energy: -105.291 tors. eta vs tors. theta energy: -217.326 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2485.191764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.191764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.893746 (E_RNA) where: Base-Base interactions energy: -1720.598 where: short stacking energy: -708.674 Base-Backbone interact. energy: -4.047 local terms energy: -763.249062 where: bonds (distance) C4'-P energy: -122.847 bonds (distance) P-C4' energy: -146.917 flat angles C4'-P-C4' energy: -169.457 flat angles P-C4'-P energy: -109.640 tors. eta vs tors. theta energy: -214.388 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -2296.023706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.023706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.250706 (E_RNA) where: Base-Base interactions energy: -1584.985 where: short stacking energy: -672.159 Base-Backbone interact. energy: 5.716 local terms energy: -718.981638 where: bonds (distance) C4'-P energy: -131.451 bonds (distance) P-C4' energy: -122.612 flat angles C4'-P-C4' energy: -179.417 flat angles P-C4'-P energy: -94.024 tors. eta vs tors. theta energy: -191.478 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -2097.416581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.416581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.974881 (E_RNA) where: Base-Base interactions energy: -1428.215 where: short stacking energy: -597.486 Base-Backbone interact. energy: -1.812 local terms energy: -669.948104 where: bonds (distance) C4'-P energy: -152.508 bonds (distance) P-C4' energy: -138.482 flat angles C4'-P-C4' energy: -134.922 flat angles P-C4'-P energy: -89.196 tors. eta vs tors. theta energy: -154.841 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: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1994.179666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.179666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.996548 (E_RNA) where: Base-Base interactions energy: -1301.721 where: short stacking energy: -564.466 Base-Backbone interact. energy: 0.773 local terms energy: -697.048929 where: bonds (distance) C4'-P energy: -143.166 bonds (distance) P-C4' energy: -148.037 flat angles C4'-P-C4' energy: -152.550 flat angles P-C4'-P energy: -97.209 tors. eta vs tors. theta energy: -156.088 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: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1951.756522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.756522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.854089 (E_RNA) where: Base-Base interactions energy: -1331.583 where: short stacking energy: -577.111 Base-Backbone interact. energy: 4.819 local terms energy: -630.090189 where: bonds (distance) C4'-P energy: -116.349 bonds (distance) P-C4' energy: -144.801 flat angles C4'-P-C4' energy: -151.843 flat angles P-C4'-P energy: -74.246 tors. eta vs tors. theta energy: -142.851 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: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1848.480945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.480945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.033951 (E_RNA) where: Base-Base interactions energy: -1275.820 where: short stacking energy: -536.905 Base-Backbone interact. energy: -2.046 local terms energy: -573.167431 where: bonds (distance) C4'-P energy: -111.837 bonds (distance) P-C4' energy: -119.708 flat angles C4'-P-C4' energy: -130.834 flat angles P-C4'-P energy: -67.890 tors. eta vs tors. theta energy: -142.899 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: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2921.046939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.046939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.530930 (E_RNA) where: Base-Base interactions energy: -2024.840 where: short stacking energy: -844.922 Base-Backbone interact. energy: -2.545 local terms energy: -895.145744 where: bonds (distance) C4'-P energy: -157.933 bonds (distance) P-C4' energy: -158.033 flat angles C4'-P-C4' energy: -198.489 flat angles P-C4'-P energy: -137.993 tors. eta vs tors. theta energy: -242.699 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2818.844625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.844625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.338559 (E_RNA) where: Base-Base interactions energy: -1979.699 where: short stacking energy: -812.524 Base-Backbone interact. energy: -0.703 local terms energy: -839.936764 where: bonds (distance) C4'-P energy: -134.615 bonds (distance) P-C4' energy: -148.636 flat angles C4'-P-C4' energy: -183.169 flat angles P-C4'-P energy: -131.678 tors. eta vs tors. theta energy: -241.838 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2695.546876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.546876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.745310 (E_RNA) where: Base-Base interactions energy: -1869.019 where: short stacking energy: -802.168 Base-Backbone interact. energy: 1.157 local terms energy: -829.883337 where: bonds (distance) C4'-P energy: -141.233 bonds (distance) P-C4' energy: -163.073 flat angles C4'-P-C4' energy: -175.178 flat angles P-C4'-P energy: -120.549 tors. eta vs tors. theta energy: -229.851 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2550.370782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.370782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.224835 (E_RNA) where: Base-Base interactions energy: -1785.099 where: short stacking energy: -738.417 Base-Backbone interact. energy: 5.197 local terms energy: -772.322930 where: bonds (distance) C4'-P energy: -154.069 bonds (distance) P-C4' energy: -145.007 flat angles C4'-P-C4' energy: -163.709 flat angles P-C4'-P energy: -99.466 tors. eta vs tors. theta energy: -210.072 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: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2486.678522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.678522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.469529 (E_RNA) where: Base-Base interactions energy: -1741.199 where: short stacking energy: -707.375 Base-Backbone interact. energy: -1.837 local terms energy: -745.433811 where: bonds (distance) C4'-P energy: -128.540 bonds (distance) P-C4' energy: -141.695 flat angles C4'-P-C4' energy: -167.660 flat angles P-C4'-P energy: -97.739 tors. eta vs tors. theta energy: -209.800 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: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -2262.914810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.914810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.079003 (E_RNA) where: Base-Base interactions energy: -1548.069 where: short stacking energy: -649.412 Base-Backbone interact. energy: 1.797 local terms energy: -718.806395 where: bonds (distance) C4'-P energy: -125.056 bonds (distance) P-C4' energy: -143.257 flat angles C4'-P-C4' energy: -176.740 flat angles P-C4'-P energy: -98.335 tors. eta vs tors. theta energy: -175.417 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: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -2055.287325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.287325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.032584 (E_RNA) where: Base-Base interactions energy: -1395.396 where: short stacking energy: -590.112 Base-Backbone interact. energy: 2.743 local terms energy: -666.379063 where: bonds (distance) C4'-P energy: -131.700 bonds (distance) P-C4' energy: -152.798 flat angles C4'-P-C4' energy: -149.138 flat angles P-C4'-P energy: -93.498 tors. eta vs tors. theta energy: -139.245 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -2093.096689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.096689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.119923 (E_RNA) where: Base-Base interactions energy: -1436.101 where: short stacking energy: -591.235 Base-Backbone interact. energy: -0.437 local terms energy: -658.582119 where: bonds (distance) C4'-P energy: -135.446 bonds (distance) P-C4' energy: -140.090 flat angles C4'-P-C4' energy: -143.294 flat angles P-C4'-P energy: -90.182 tors. eta vs tors. theta energy: -149.570 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1893.486769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.486769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.257848 (E_RNA) where: Base-Base interactions energy: -1278.541 where: short stacking energy: -532.344 Base-Backbone interact. energy: -0.891 local terms energy: -619.825571 where: bonds (distance) C4'-P energy: -131.800 bonds (distance) P-C4' energy: -136.035 flat angles C4'-P-C4' energy: -136.055 flat angles P-C4'-P energy: -79.803 tors. eta vs tors. theta energy: -136.134 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: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1868.525327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.525327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.825564 (E_RNA) where: Base-Base interactions energy: -1251.924 where: short stacking energy: -521.727 Base-Backbone interact. energy: -6.222 local terms energy: -612.679592 where: bonds (distance) C4'-P energy: -131.959 bonds (distance) P-C4' energy: -126.502 flat angles C4'-P-C4' energy: -145.640 flat angles P-C4'-P energy: -77.275 tors. eta vs tors. theta energy: -131.304 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: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2899.733969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.733969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.376954 (E_RNA) where: Base-Base interactions energy: -2015.594 where: short stacking energy: -852.169 Base-Backbone interact. energy: -2.258 local terms energy: -883.525786 where: bonds (distance) C4'-P energy: -159.682 bonds (distance) P-C4' energy: -169.574 flat angles C4'-P-C4' energy: -179.691 flat angles P-C4'-P energy: -125.971 tors. eta vs tors. theta energy: -248.608 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2853.346630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.346630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.898459 (E_RNA) where: Base-Base interactions energy: -1990.378 where: short stacking energy: -859.223 Base-Backbone interact. energy: -6.562 local terms energy: -857.958791 where: bonds (distance) C4'-P energy: -158.825 bonds (distance) P-C4' energy: -154.736 flat angles C4'-P-C4' energy: -182.390 flat angles P-C4'-P energy: -116.004 tors. eta vs tors. theta energy: -246.003 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2685.232470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.232470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.036264 (E_RNA) where: Base-Base interactions energy: -1876.241 where: short stacking energy: -800.645 Base-Backbone interact. energy: 0.001 local terms energy: -810.796157 where: bonds (distance) C4'-P energy: -152.156 bonds (distance) P-C4' energy: -148.343 flat angles C4'-P-C4' energy: -162.473 flat angles P-C4'-P energy: -114.106 tors. eta vs tors. theta energy: -233.717 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2594.381153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.381153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.811735 (E_RNA) where: Base-Base interactions energy: -1805.112 where: short stacking energy: -749.729 Base-Backbone interact. energy: 5.068 local terms energy: -795.767789 where: bonds (distance) C4'-P energy: -164.326 bonds (distance) P-C4' energy: -133.987 flat angles C4'-P-C4' energy: -168.004 flat angles P-C4'-P energy: -115.835 tors. eta vs tors. theta energy: -213.615 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2455.338162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.338162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.964737 (E_RNA) where: Base-Base interactions energy: -1680.065 where: short stacking energy: -692.104 Base-Backbone interact. energy: 1.132 local terms energy: -778.031053 where: bonds (distance) C4'-P energy: -155.821 bonds (distance) P-C4' energy: -149.443 flat angles C4'-P-C4' energy: -163.682 flat angles P-C4'-P energy: -116.573 tors. eta vs tors. theta energy: -192.512 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2295.040673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.040673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.415770 (E_RNA) where: Base-Base interactions energy: -1558.335 where: short stacking energy: -650.166 Base-Backbone interact. energy: 0.285 local terms energy: -741.365742 where: bonds (distance) C4'-P energy: -144.463 bonds (distance) P-C4' energy: -140.561 flat angles C4'-P-C4' energy: -165.696 flat angles P-C4'-P energy: -103.116 tors. eta vs tors. theta energy: -187.530 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -2033.195283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.195283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.139961 (E_RNA) where: Base-Base interactions energy: -1355.925 where: short stacking energy: -590.215 Base-Backbone interact. energy: 1.238 local terms energy: -680.452677 where: bonds (distance) C4'-P energy: -135.211 bonds (distance) P-C4' energy: -136.743 flat angles C4'-P-C4' energy: -159.453 flat angles P-C4'-P energy: -90.728 tors. eta vs tors. theta energy: -158.318 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -2081.867693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.867693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.896367 (E_RNA) where: Base-Base interactions energy: -1420.287 where: short stacking energy: -596.887 Base-Backbone interact. energy: -0.477 local terms energy: -665.132650 where: bonds (distance) C4'-P energy: -128.918 bonds (distance) P-C4' energy: -129.775 flat angles C4'-P-C4' energy: -154.324 flat angles P-C4'-P energy: -88.766 tors. eta vs tors. theta energy: -163.349 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1910.628224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.628224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.418967 (E_RNA) where: Base-Base interactions energy: -1310.658 where: short stacking energy: -551.921 Base-Backbone interact. energy: -0.765 local terms energy: -604.996114 where: bonds (distance) C4'-P energy: -116.819 bonds (distance) P-C4' energy: -104.868 flat angles C4'-P-C4' energy: -147.356 flat angles P-C4'-P energy: -95.748 tors. eta vs tors. theta energy: -140.205 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1893.426601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.426601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.219081 (E_RNA) where: Base-Base interactions energy: -1297.916 where: short stacking energy: -543.475 Base-Backbone interact. energy: -2.103 local terms energy: -596.200541 where: bonds (distance) C4'-P energy: -120.400 bonds (distance) P-C4' energy: -118.420 flat angles C4'-P-C4' energy: -129.176 flat angles P-C4'-P energy: -91.788 tors. eta vs tors. theta energy: -136.417 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: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2886.810212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.810212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.848667 (E_RNA) where: Base-Base interactions energy: -2009.629 where: short stacking energy: -810.185 Base-Backbone interact. energy: -2.680 local terms energy: -875.539553 where: bonds (distance) C4'-P energy: -155.376 bonds (distance) P-C4' energy: -168.964 flat angles C4'-P-C4' energy: -185.146 flat angles P-C4'-P energy: -130.233 tors. eta vs tors. theta energy: -235.820 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2847.837755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.837755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.468500 (E_RNA) where: Base-Base interactions energy: -1972.622 where: short stacking energy: -825.571 Base-Backbone interact. energy: -3.594 local terms energy: -873.252449 where: bonds (distance) C4'-P energy: -153.023 bonds (distance) P-C4' energy: -159.724 flat angles C4'-P-C4' energy: -191.645 flat angles P-C4'-P energy: -124.199 tors. eta vs tors. theta energy: -244.661 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2697.048628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.048628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.194896 (E_RNA) where: Base-Base interactions energy: -1872.391 where: short stacking energy: -788.378 Base-Backbone interact. energy: -2.561 local terms energy: -823.242402 where: bonds (distance) C4'-P energy: -172.189 bonds (distance) P-C4' energy: -141.076 flat angles C4'-P-C4' energy: -177.465 flat angles P-C4'-P energy: -96.880 tors. eta vs tors. theta energy: -235.633 Dist. restrs. and SS energy: 1.146 (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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2586.978725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.978725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.080254 (E_RNA) where: Base-Base interactions energy: -1803.968 where: short stacking energy: -751.383 Base-Backbone interact. energy: -2.566 local terms energy: -782.546514 where: bonds (distance) C4'-P energy: -134.480 bonds (distance) P-C4' energy: -133.336 flat angles C4'-P-C4' energy: -189.647 flat angles P-C4'-P energy: -101.030 tors. eta vs tors. theta energy: -224.053 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2347.270222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.270222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.298762 (E_RNA) where: Base-Base interactions energy: -1597.580 where: short stacking energy: -689.313 Base-Backbone interact. energy: 3.649 local terms energy: -756.367500 where: bonds (distance) C4'-P energy: -136.913 bonds (distance) P-C4' energy: -161.480 flat angles C4'-P-C4' energy: -168.344 flat angles P-C4'-P energy: -105.730 tors. eta vs tors. theta energy: -183.900 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2348.263757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.263757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.540221 (E_RNA) where: Base-Base interactions energy: -1583.047 where: short stacking energy: -674.088 Base-Backbone interact. energy: -2.130 local terms energy: -766.362412 where: bonds (distance) C4'-P energy: -142.426 bonds (distance) P-C4' energy: -155.914 flat angles C4'-P-C4' energy: -161.597 flat angles P-C4'-P energy: -113.483 tors. eta vs tors. theta energy: -192.943 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2220.797049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.797049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.693983 (E_RNA) where: Base-Base interactions energy: -1521.183 where: short stacking energy: -630.705 Base-Backbone interact. energy: -1.027 local terms energy: -701.484405 where: bonds (distance) C4'-P energy: -138.123 bonds (distance) P-C4' energy: -144.416 flat angles C4'-P-C4' energy: -148.000 flat angles P-C4'-P energy: -105.131 tors. eta vs tors. theta energy: -165.814 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1977.511378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.511378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.155546 (E_RNA) where: Base-Base interactions energy: -1348.839 where: short stacking energy: -574.136 Base-Backbone interact. energy: -5.550 local terms energy: -625.766494 where: bonds (distance) C4'-P energy: -122.641 bonds (distance) P-C4' energy: -119.015 flat angles C4'-P-C4' energy: -132.435 flat angles P-C4'-P energy: -114.353 tors. eta vs tors. theta energy: -137.322 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1954.153082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.153082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.249726 (E_RNA) where: Base-Base interactions energy: -1293.725 where: short stacking energy: -561.231 Base-Backbone interact. energy: -1.785 local terms energy: -661.740446 where: bonds (distance) C4'-P energy: -134.643 bonds (distance) P-C4' energy: -119.362 flat angles C4'-P-C4' energy: -149.788 flat angles P-C4'-P energy: -105.779 tors. eta vs tors. theta energy: -152.169 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1801.892585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.892585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.525622 (E_RNA) where: Base-Base interactions energy: -1217.001 where: short stacking energy: -514.176 Base-Backbone interact. energy: 0.519 local terms energy: -590.043864 where: bonds (distance) C4'-P energy: -123.168 bonds (distance) P-C4' energy: -123.989 flat angles C4'-P-C4' energy: -157.890 flat angles P-C4'-P energy: -70.189 tors. eta vs tors. theta energy: -114.808 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: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2903.342192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.342192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.668045 (E_RNA) where: Base-Base interactions energy: -2012.405 where: short stacking energy: -830.152 Base-Backbone interact. energy: -2.213 local terms energy: -890.050743 where: bonds (distance) C4'-P energy: -164.833 bonds (distance) P-C4' energy: -165.279 flat angles C4'-P-C4' energy: -188.187 flat angles P-C4'-P energy: -126.499 tors. eta vs tors. theta energy: -245.253 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2833.334052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.334052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.561380 (E_RNA) where: Base-Base interactions energy: -1982.199 where: short stacking energy: -808.569 Base-Backbone interact. energy: -1.381 local terms energy: -851.981767 where: bonds (distance) C4'-P energy: -146.034 bonds (distance) P-C4' energy: -163.183 flat angles C4'-P-C4' energy: -182.153 flat angles P-C4'-P energy: -115.397 tors. eta vs tors. theta energy: -245.215 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2678.905557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.905557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.726124 (E_RNA) where: Base-Base interactions energy: -1867.935 where: short stacking energy: -794.583 Base-Backbone interact. energy: -2.638 local terms energy: -809.153274 where: bonds (distance) C4'-P energy: -137.306 bonds (distance) P-C4' energy: -139.698 flat angles C4'-P-C4' energy: -179.728 flat angles P-C4'-P energy: -117.863 tors. eta vs tors. theta energy: -234.557 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2540.689532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.689532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.423761 (E_RNA) where: Base-Base interactions energy: -1753.669 where: short stacking energy: -717.682 Base-Backbone interact. energy: 2.012 local terms energy: -790.766548 where: bonds (distance) C4'-P energy: -157.157 bonds (distance) P-C4' energy: -127.578 flat angles C4'-P-C4' energy: -168.784 flat angles P-C4'-P energy: -121.791 tors. eta vs tors. theta energy: -215.456 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2417.225979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.225979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.328335 (E_RNA) where: Base-Base interactions energy: -1673.238 where: short stacking energy: -697.596 Base-Backbone interact. energy: -5.467 local terms energy: -740.622960 where: bonds (distance) C4'-P energy: -144.100 bonds (distance) P-C4' energy: -138.700 flat angles C4'-P-C4' energy: -152.697 flat angles P-C4'-P energy: -104.513 tors. eta vs tors. theta energy: -200.613 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2280.201038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.201038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.157852 (E_RNA) where: Base-Base interactions energy: -1591.989 where: short stacking energy: -669.113 Base-Backbone interact. energy: -1.516 local terms energy: -689.652911 where: bonds (distance) C4'-P energy: -136.417 bonds (distance) P-C4' energy: -125.919 flat angles C4'-P-C4' energy: -156.598 flat angles P-C4'-P energy: -87.703 tors. eta vs tors. theta energy: -183.015 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: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -2188.199517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.199517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.247021 (E_RNA) where: Base-Base interactions energy: -1485.778 where: short stacking energy: -602.887 Base-Backbone interact. energy: -1.326 local terms energy: -704.143269 where: bonds (distance) C4'-P energy: -133.091 bonds (distance) P-C4' energy: -157.153 flat angles C4'-P-C4' energy: -149.521 flat angles P-C4'-P energy: -100.560 tors. eta vs tors. theta energy: -163.817 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1982.908217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.908217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.226219 (E_RNA) where: Base-Base interactions energy: -1383.915 where: short stacking energy: -579.693 Base-Backbone interact. energy: 5.111 local terms energy: -607.422535 where: bonds (distance) C4'-P energy: -132.626 bonds (distance) P-C4' energy: -134.402 flat angles C4'-P-C4' energy: -144.881 flat angles P-C4'-P energy: -69.695 tors. eta vs tors. theta energy: -125.818 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1888.326935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.326935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.742193 (E_RNA) where: Base-Base interactions energy: -1289.432 where: short stacking energy: -526.679 Base-Backbone interact. energy: 6.991 local terms energy: -621.300970 where: bonds (distance) C4'-P energy: -133.184 bonds (distance) P-C4' energy: -129.079 flat angles C4'-P-C4' energy: -143.203 flat angles P-C4'-P energy: -76.461 tors. eta vs tors. theta energy: -139.374 Dist. restrs. and SS energy: 15.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1821.116450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.116450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.476203 (E_RNA) where: Base-Base interactions energy: -1214.137 where: short stacking energy: -494.634 Base-Backbone interact. energy: 0.585 local terms energy: -612.924591 where: bonds (distance) C4'-P energy: -105.789 bonds (distance) P-C4' energy: -143.095 flat angles C4'-P-C4' energy: -138.119 flat angles P-C4'-P energy: -100.384 tors. eta vs tors. theta energy: -125.538 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2943.378837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.378837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.426572 (E_RNA) where: Base-Base interactions energy: -2041.038 where: short stacking energy: -862.101 Base-Backbone interact. energy: -2.700 local terms energy: -900.688356 where: bonds (distance) C4'-P energy: -171.906 bonds (distance) P-C4' energy: -154.068 flat angles C4'-P-C4' energy: -197.737 flat angles P-C4'-P energy: -130.524 tors. eta vs tors. theta energy: -246.454 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2841.021453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.021453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.104859 (E_RNA) where: Base-Base interactions energy: -1970.911 where: short stacking energy: -826.901 Base-Backbone interact. energy: 0.988 local terms energy: -873.181318 where: bonds (distance) C4'-P energy: -162.705 bonds (distance) P-C4' energy: -156.273 flat angles C4'-P-C4' energy: -191.444 flat angles P-C4'-P energy: -126.384 tors. eta vs tors. theta energy: -236.375 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2709.321494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.321494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.205282 (E_RNA) where: Base-Base interactions energy: -1887.999 where: short stacking energy: -795.494 Base-Backbone interact. energy: 0.322 local terms energy: -823.528170 where: bonds (distance) C4'-P energy: -137.341 bonds (distance) P-C4' energy: -157.217 flat angles C4'-P-C4' energy: -182.595 flat angles P-C4'-P energy: -121.340 tors. eta vs tors. theta energy: -225.036 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2537.846975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.846975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.734280 (E_RNA) where: Base-Base interactions energy: -1752.959 where: short stacking energy: -742.209 Base-Backbone interact. energy: -4.768 local terms energy: -782.006592 where: bonds (distance) C4'-P energy: -133.720 bonds (distance) P-C4' energy: -144.105 flat angles C4'-P-C4' energy: -170.561 flat angles P-C4'-P energy: -118.803 tors. eta vs tors. theta energy: -214.817 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2364.674035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.674035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.775560 (E_RNA) where: Base-Base interactions energy: -1609.935 where: short stacking energy: -647.078 Base-Backbone interact. energy: 4.288 local terms energy: -761.128894 where: bonds (distance) C4'-P energy: -150.636 bonds (distance) P-C4' energy: -161.364 flat angles C4'-P-C4' energy: -162.701 flat angles P-C4'-P energy: -106.570 tors. eta vs tors. theta energy: -179.859 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: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -2261.437036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.437036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.419749 (E_RNA) where: Base-Base interactions energy: -1565.740 where: short stacking energy: -668.157 Base-Backbone interact. energy: -0.028 local terms energy: -697.651849 where: bonds (distance) C4'-P energy: -125.284 bonds (distance) P-C4' energy: -128.811 flat angles C4'-P-C4' energy: -157.597 flat angles P-C4'-P energy: -105.597 tors. eta vs tors. theta energy: -180.363 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -2218.012758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.012758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.608068 (E_RNA) where: Base-Base interactions energy: -1521.282 where: short stacking energy: -654.165 Base-Backbone interact. energy: -0.995 local terms energy: -697.331406 where: bonds (distance) C4'-P energy: -146.776 bonds (distance) P-C4' energy: -147.060 flat angles C4'-P-C4' energy: -148.682 flat angles P-C4'-P energy: -85.763 tors. eta vs tors. theta energy: -169.050 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1962.161795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.161795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.774247 (E_RNA) where: Base-Base interactions energy: -1328.976 where: short stacking energy: -560.300 Base-Backbone interact. energy: 4.735 local terms energy: -640.533100 where: bonds (distance) C4'-P energy: -136.297 bonds (distance) P-C4' energy: -132.306 flat angles C4'-P-C4' energy: -129.988 flat angles P-C4'-P energy: -96.561 tors. eta vs tors. theta energy: -145.381 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: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1921.313833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.313833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.033477 (E_RNA) where: Base-Base interactions energy: -1292.523 where: short stacking energy: -552.716 Base-Backbone interact. energy: 2.144 local terms energy: -633.654870 where: bonds (distance) C4'-P energy: -137.761 bonds (distance) P-C4' energy: -138.449 flat angles C4'-P-C4' energy: -138.064 flat angles P-C4'-P energy: -79.418 tors. eta vs tors. theta energy: -139.963 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1807.982150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.982150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.540415 (E_RNA) where: Base-Base interactions energy: -1249.355 where: short stacking energy: -516.919 Base-Backbone interact. energy: 0.347 local terms energy: -564.532818 where: bonds (distance) C4'-P energy: -119.786 bonds (distance) P-C4' energy: -128.829 flat angles C4'-P-C4' energy: -113.290 flat angles P-C4'-P energy: -74.916 tors. eta vs tors. theta energy: -127.712 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2922.928629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.928629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.535018 (E_RNA) where: Base-Base interactions energy: -2016.561 where: short stacking energy: -839.893 Base-Backbone interact. energy: -2.128 local terms energy: -905.846188 where: bonds (distance) C4'-P energy: -172.366 bonds (distance) P-C4' energy: -169.122 flat angles C4'-P-C4' energy: -185.812 flat angles P-C4'-P energy: -136.275 tors. eta vs tors. theta energy: -242.271 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2807.043263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.043263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.432800 (E_RNA) where: Base-Base interactions energy: -1963.698 where: short stacking energy: -826.372 Base-Backbone interact. energy: -2.502 local terms energy: -842.232582 where: bonds (distance) C4'-P energy: -138.634 bonds (distance) P-C4' energy: -161.486 flat angles C4'-P-C4' energy: -177.409 flat angles P-C4'-P energy: -123.276 tors. eta vs tors. theta energy: -241.428 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2715.747582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.747582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.834169 (E_RNA) where: Base-Base interactions energy: -1864.956 where: short stacking energy: -784.876 Base-Backbone interact. energy: 1.860 local terms energy: -854.738422 where: bonds (distance) C4'-P energy: -139.826 bonds (distance) P-C4' energy: -172.683 flat angles C4'-P-C4' energy: -183.894 flat angles P-C4'-P energy: -127.679 tors. eta vs tors. theta energy: -230.657 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: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2536.954606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.954606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.856777 (E_RNA) where: Base-Base interactions energy: -1732.100 where: short stacking energy: -723.850 Base-Backbone interact. energy: -4.550 local terms energy: -802.206447 where: bonds (distance) C4'-P energy: -148.145 bonds (distance) P-C4' energy: -146.052 flat angles C4'-P-C4' energy: -173.473 flat angles P-C4'-P energy: -115.311 tors. eta vs tors. theta energy: -219.225 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2357.332598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.332598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.259913 (E_RNA) where: Base-Base interactions energy: -1617.510 where: short stacking energy: -666.286 Base-Backbone interact. energy: -1.827 local terms energy: -740.923154 where: bonds (distance) C4'-P energy: -124.493 bonds (distance) P-C4' energy: -156.195 flat angles C4'-P-C4' energy: -160.537 flat angles P-C4'-P energy: -112.976 tors. eta vs tors. theta energy: -186.722 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -2269.404401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.404401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.943779 (E_RNA) where: Base-Base interactions energy: -1538.014 where: short stacking energy: -641.508 Base-Backbone interact. energy: 3.695 local terms energy: -736.624882 where: bonds (distance) C4'-P energy: -141.511 bonds (distance) P-C4' energy: -137.188 flat angles C4'-P-C4' energy: -156.679 flat angles P-C4'-P energy: -116.068 tors. eta vs tors. theta energy: -185.178 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: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -2214.185588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.185588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.240690 (E_RNA) where: Base-Base interactions energy: -1492.121 where: short stacking energy: -634.239 Base-Backbone interact. energy: 1.925 local terms energy: -727.044587 where: bonds (distance) C4'-P energy: -151.388 bonds (distance) P-C4' energy: -147.160 flat angles C4'-P-C4' energy: -147.768 flat angles P-C4'-P energy: -99.574 tors. eta vs tors. theta energy: -181.154 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1936.115738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.115738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.355932 (E_RNA) where: Base-Base interactions energy: -1329.850 where: short stacking energy: -573.999 Base-Backbone interact. energy: -1.411 local terms energy: -607.094916 where: bonds (distance) C4'-P energy: -114.258 bonds (distance) P-C4' energy: -129.691 flat angles C4'-P-C4' energy: -143.458 flat angles P-C4'-P energy: -88.067 tors. eta vs tors. theta energy: -131.621 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1897.511268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.511268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.679773 (E_RNA) where: Base-Base interactions energy: -1303.664 where: short stacking energy: -555.896 Base-Backbone interact. energy: -0.279 local terms energy: -595.736428 where: bonds (distance) C4'-P energy: -105.899 bonds (distance) P-C4' energy: -134.594 flat angles C4'-P-C4' energy: -127.280 flat angles P-C4'-P energy: -91.936 tors. eta vs tors. theta energy: -136.027 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1848.311870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.311870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.536304 (E_RNA) where: Base-Base interactions energy: -1270.130 where: short stacking energy: -554.071 Base-Backbone interact. energy: -2.589 local terms energy: -583.817325 where: bonds (distance) C4'-P energy: -108.823 bonds (distance) P-C4' energy: -117.600 flat angles C4'-P-C4' energy: -145.314 flat angles P-C4'-P energy: -86.218 tors. eta vs tors. theta energy: -125.863 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2901.009336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.009336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.102724 (E_RNA) where: Base-Base interactions energy: -1998.019 where: short stacking energy: -833.117 Base-Backbone interact. energy: -2.798 local terms energy: -901.285874 where: bonds (distance) C4'-P energy: -159.769 bonds (distance) P-C4' energy: -175.007 flat angles C4'-P-C4' energy: -191.766 flat angles P-C4'-P energy: -131.128 tors. eta vs tors. theta energy: -243.616 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2793.211441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.211441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.085963 (E_RNA) where: Base-Base interactions energy: -1946.321 where: short stacking energy: -817.478 Base-Backbone interact. energy: 4.803 local terms energy: -853.568291 where: bonds (distance) C4'-P energy: -151.496 bonds (distance) P-C4' energy: -149.787 flat angles C4'-P-C4' energy: -189.204 flat angles P-C4'-P energy: -120.086 tors. eta vs tors. theta energy: -242.995 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2695.759319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.759319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.923948 (E_RNA) where: Base-Base interactions energy: -1891.724 where: short stacking energy: -778.715 Base-Backbone interact. energy: 5.148 local terms energy: -811.347771 where: bonds (distance) C4'-P energy: -158.304 bonds (distance) P-C4' energy: -150.916 flat angles C4'-P-C4' energy: -176.628 flat angles P-C4'-P energy: -105.580 tors. eta vs tors. theta energy: -219.920 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: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2518.746058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.746058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.135452 (E_RNA) where: Base-Base interactions energy: -1712.006 where: short stacking energy: -708.385 Base-Backbone interact. energy: -1.832 local terms energy: -806.296951 where: bonds (distance) C4'-P energy: -141.214 bonds (distance) P-C4' energy: -162.804 flat angles C4'-P-C4' energy: -170.756 flat angles P-C4'-P energy: -121.512 tors. eta vs tors. theta energy: -210.011 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2348.497673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.497673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.403264 (E_RNA) where: Base-Base interactions energy: -1622.638 where: short stacking energy: -674.917 Base-Backbone interact. energy: 7.790 local terms energy: -736.554953 where: bonds (distance) C4'-P energy: -137.261 bonds (distance) P-C4' energy: -159.354 flat angles C4'-P-C4' energy: -138.738 flat angles P-C4'-P energy: -124.189 tors. eta vs tors. theta energy: -177.013 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: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2301.134671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.134671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.111506 (E_RNA) where: Base-Base interactions energy: -1595.863 where: short stacking energy: -672.710 Base-Backbone interact. energy: 0.351 local terms energy: -707.599620 where: bonds (distance) C4'-P energy: -142.939 bonds (distance) P-C4' energy: -119.049 flat angles C4'-P-C4' energy: -162.569 flat angles P-C4'-P energy: -100.377 tors. eta vs tors. theta energy: -182.665 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -2163.432114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.432114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.023272 (E_RNA) where: Base-Base interactions energy: -1485.178 where: short stacking energy: -618.750 Base-Backbone interact. energy: 5.052 local terms energy: -685.896560 where: bonds (distance) C4'-P energy: -138.873 bonds (distance) P-C4' energy: -148.509 flat angles C4'-P-C4' energy: -157.284 flat angles P-C4'-P energy: -91.163 tors. eta vs tors. theta energy: -150.068 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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1947.949969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.949969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.291088 (E_RNA) where: Base-Base interactions energy: -1342.492 where: short stacking energy: -586.255 Base-Backbone interact. energy: 1.074 local terms energy: -609.872512 where: bonds (distance) C4'-P energy: -134.401 bonds (distance) P-C4' energy: -120.136 flat angles C4'-P-C4' energy: -121.584 flat angles P-C4'-P energy: -75.663 tors. eta vs tors. theta energy: -158.088 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1896.001512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.001512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.521005 (E_RNA) where: Base-Base interactions energy: -1283.273 where: short stacking energy: -539.946 Base-Backbone interact. energy: -0.837 local terms energy: -614.411126 where: bonds (distance) C4'-P energy: -124.440 bonds (distance) P-C4' energy: -145.759 flat angles C4'-P-C4' energy: -140.332 flat angles P-C4'-P energy: -80.909 tors. eta vs tors. theta energy: -122.971 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1879.290608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.290608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.789824 (E_RNA) where: Base-Base interactions energy: -1272.773 where: short stacking energy: -542.065 Base-Backbone interact. energy: -0.779 local terms energy: -613.237822 where: bonds (distance) C4'-P energy: -134.889 bonds (distance) P-C4' energy: -122.106 flat angles C4'-P-C4' energy: -156.969 flat angles P-C4'-P energy: -80.363 tors. eta vs tors. theta energy: -118.911 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2913.781716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.781716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.067461 (E_RNA) where: Base-Base interactions energy: -2034.743 where: short stacking energy: -867.864 Base-Backbone interact. energy: -4.795 local terms energy: -876.529218 where: bonds (distance) C4'-P energy: -150.094 bonds (distance) P-C4' energy: -165.917 flat angles C4'-P-C4' energy: -187.885 flat angles P-C4'-P energy: -132.816 tors. eta vs tors. theta energy: -239.817 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: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2802.126242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.126242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.150514 (E_RNA) where: Base-Base interactions energy: -1921.741 where: short stacking energy: -800.633 Base-Backbone interact. energy: -3.451 local terms energy: -877.958507 where: bonds (distance) C4'-P energy: -158.574 bonds (distance) P-C4' energy: -163.755 flat angles C4'-P-C4' energy: -181.934 flat angles P-C4'-P energy: -120.100 tors. eta vs tors. theta energy: -253.595 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2685.761054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.761054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.025450 (E_RNA) where: Base-Base interactions energy: -1851.695 where: short stacking energy: -768.335 Base-Backbone interact. energy: 5.940 local terms energy: -842.270798 where: bonds (distance) C4'-P energy: -149.857 bonds (distance) P-C4' energy: -144.695 flat angles C4'-P-C4' energy: -187.788 flat angles P-C4'-P energy: -126.128 tors. eta vs tors. theta energy: -233.804 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2519.590160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.590160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.046540 (E_RNA) where: Base-Base interactions energy: -1751.393 where: short stacking energy: -733.102 Base-Backbone interact. energy: -3.543 local terms energy: -766.111154 where: bonds (distance) C4'-P energy: -141.507 bonds (distance) P-C4' energy: -140.459 flat angles C4'-P-C4' energy: -159.864 flat angles P-C4'-P energy: -109.465 tors. eta vs tors. theta energy: -214.816 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2385.325238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.325238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.040361 (E_RNA) where: Base-Base interactions energy: -1635.514 where: short stacking energy: -680.724 Base-Backbone interact. energy: 4.304 local terms energy: -755.830175 where: bonds (distance) C4'-P energy: -132.324 bonds (distance) P-C4' energy: -144.328 flat angles C4'-P-C4' energy: -166.789 flat angles P-C4'-P energy: -116.214 tors. eta vs tors. theta energy: -196.174 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -2301.941596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.941596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.341367 (E_RNA) where: Base-Base interactions energy: -1586.898 where: short stacking energy: -682.646 Base-Backbone interact. energy: -0.382 local terms energy: -718.061366 where: bonds (distance) C4'-P energy: -146.124 bonds (distance) P-C4' energy: -128.239 flat angles C4'-P-C4' energy: -156.052 flat angles P-C4'-P energy: -104.241 tors. eta vs tors. theta energy: -183.406 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -2163.606202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.606202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.627070 (E_RNA) where: Base-Base interactions energy: -1459.699 where: short stacking energy: -623.177 Base-Backbone interact. energy: 2.185 local terms energy: -709.112959 where: bonds (distance) C4'-P energy: -115.137 bonds (distance) P-C4' energy: -148.172 flat angles C4'-P-C4' energy: -156.520 flat angles P-C4'-P energy: -121.335 tors. eta vs tors. theta energy: -167.949 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -2011.128522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.128522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.709460 (E_RNA) where: Base-Base interactions energy: -1362.365 where: short stacking energy: -586.830 Base-Backbone interact. energy: 6.976 local terms energy: -658.320225 where: bonds (distance) C4'-P energy: -127.870 bonds (distance) P-C4' energy: -128.851 flat angles C4'-P-C4' energy: -138.214 flat angles P-C4'-P energy: -107.219 tors. eta vs tors. theta energy: -156.166 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1922.068381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.068381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.206793 (E_RNA) where: Base-Base interactions energy: -1286.698 where: short stacking energy: -545.626 Base-Backbone interact. energy: -0.930 local terms energy: -636.578676 where: bonds (distance) C4'-P energy: -117.589 bonds (distance) P-C4' energy: -134.673 flat angles C4'-P-C4' energy: -146.454 flat angles P-C4'-P energy: -91.181 tors. eta vs tors. theta energy: -146.682 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1890.510697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.510697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.622682 (E_RNA) where: Base-Base interactions energy: -1276.366 where: short stacking energy: -524.577 Base-Backbone interact. energy: -2.486 local terms energy: -614.770549 where: bonds (distance) C4'-P energy: -121.874 bonds (distance) P-C4' energy: -134.297 flat angles C4'-P-C4' energy: -135.741 flat angles P-C4'-P energy: -82.534 tors. eta vs tors. theta energy: -140.324 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: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2904.039755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.039755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.094722 (E_RNA) where: Base-Base interactions energy: -2020.145 where: short stacking energy: -835.840 Base-Backbone interact. energy: -5.232 local terms energy: -879.717706 where: bonds (distance) C4'-P energy: -148.127 bonds (distance) P-C4' energy: -167.827 flat angles C4'-P-C4' energy: -184.991 flat angles P-C4'-P energy: -129.022 tors. eta vs tors. theta energy: -249.750 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2780.585209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.585209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.671258 (E_RNA) where: Base-Base interactions energy: -1941.779 where: short stacking energy: -798.508 Base-Backbone interact. energy: 5.553 local terms energy: -845.445383 where: bonds (distance) C4'-P energy: -154.499 bonds (distance) P-C4' energy: -160.011 flat angles C4'-P-C4' energy: -172.253 flat angles P-C4'-P energy: -121.191 tors. eta vs tors. theta energy: -237.492 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2610.986839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.986839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.854031 (E_RNA) where: Base-Base interactions energy: -1805.643 where: short stacking energy: -738.445 Base-Backbone interact. energy: 2.086 local terms energy: -808.297657 where: bonds (distance) C4'-P energy: -144.935 bonds (distance) P-C4' energy: -150.376 flat angles C4'-P-C4' energy: -167.750 flat angles P-C4'-P energy: -124.053 tors. eta vs tors. theta energy: -221.184 Dist. restrs. and SS energy: 0.867 (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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2570.899987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.899987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.171236 (E_RNA) where: Base-Base interactions energy: -1764.041 where: short stacking energy: -732.262 Base-Backbone interact. energy: 2.776 local terms energy: -811.905489 where: bonds (distance) C4'-P energy: -145.124 bonds (distance) P-C4' energy: -155.834 flat angles C4'-P-C4' energy: -169.114 flat angles P-C4'-P energy: -119.916 tors. eta vs tors. theta energy: -221.918 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: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2369.808128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.808128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.900055 (E_RNA) where: Base-Base interactions energy: -1611.482 where: short stacking energy: -689.180 Base-Backbone interact. energy: -3.224 local terms energy: -757.194305 where: bonds (distance) C4'-P energy: -139.132 bonds (distance) P-C4' energy: -159.249 flat angles C4'-P-C4' energy: -160.417 flat angles P-C4'-P energy: -96.083 tors. eta vs tors. theta energy: -202.314 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -2246.487861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.487861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.194747 (E_RNA) where: Base-Base interactions energy: -1523.595 where: short stacking energy: -654.662 Base-Backbone interact. energy: -2.610 local terms energy: -722.990112 where: bonds (distance) C4'-P energy: -150.118 bonds (distance) P-C4' energy: -141.818 flat angles C4'-P-C4' energy: -160.755 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -180.433 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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2042.262768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.262768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.510952 (E_RNA) where: Base-Base interactions energy: -1404.432 where: short stacking energy: -596.441 Base-Backbone interact. energy: 2.513 local terms energy: -643.592367 where: bonds (distance) C4'-P energy: -126.666 bonds (distance) P-C4' energy: -129.108 flat angles C4'-P-C4' energy: -147.868 flat angles P-C4'-P energy: -83.671 tors. eta vs tors. theta energy: -156.280 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -2081.166453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.166453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.351144 (E_RNA) where: Base-Base interactions energy: -1424.437 where: short stacking energy: -579.050 Base-Backbone interact. energy: 1.350 local terms energy: -661.263573 where: bonds (distance) C4'-P energy: -120.954 bonds (distance) P-C4' energy: -131.870 flat angles C4'-P-C4' energy: -153.038 flat angles P-C4'-P energy: -92.920 tors. eta vs tors. theta energy: -162.483 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1897.244772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.244772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.709187 (E_RNA) where: Base-Base interactions energy: -1294.973 where: short stacking energy: -539.526 Base-Backbone interact. energy: 2.013 local terms energy: -605.749223 where: bonds (distance) C4'-P energy: -109.599 bonds (distance) P-C4' energy: -123.138 flat angles C4'-P-C4' energy: -155.264 flat angles P-C4'-P energy: -82.513 tors. eta vs tors. theta energy: -135.236 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1869.561736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.561736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.317893 (E_RNA) where: Base-Base interactions energy: -1244.843 where: short stacking energy: -518.067 Base-Backbone interact. energy: 4.212 local terms energy: -632.687126 where: bonds (distance) C4'-P energy: -147.806 bonds (distance) P-C4' energy: -113.085 flat angles C4'-P-C4' energy: -136.790 flat angles P-C4'-P energy: -100.945 tors. eta vs tors. theta energy: -134.063 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: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2900.351625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.351625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.341786 (E_RNA) where: Base-Base interactions energy: -1997.861 where: short stacking energy: -831.771 Base-Backbone interact. energy: -5.118 local terms energy: -898.362923 where: bonds (distance) C4'-P energy: -166.607 bonds (distance) P-C4' energy: -163.876 flat angles C4'-P-C4' energy: -191.880 flat angles P-C4'-P energy: -136.099 tors. eta vs tors. theta energy: -239.900 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2793.987434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.987434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.546733 (E_RNA) where: Base-Base interactions energy: -1925.530 where: short stacking energy: -815.295 Base-Backbone interact. energy: -2.630 local terms energy: -867.387488 where: bonds (distance) C4'-P energy: -163.776 bonds (distance) P-C4' energy: -154.698 flat angles C4'-P-C4' energy: -180.665 flat angles P-C4'-P energy: -116.181 tors. eta vs tors. theta energy: -252.068 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2629.720364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.720364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.193831 (E_RNA) where: Base-Base interactions energy: -1780.129 where: short stacking energy: -746.591 Base-Backbone interact. energy: 2.080 local terms energy: -853.145216 where: bonds (distance) C4'-P energy: -166.476 bonds (distance) P-C4' energy: -170.949 flat angles C4'-P-C4' energy: -175.501 flat angles P-C4'-P energy: -116.034 tors. eta vs tors. theta energy: -224.186 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2602.358804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.358804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.266711 (E_RNA) where: Base-Base interactions energy: -1779.484 where: short stacking energy: -751.168 Base-Backbone interact. energy: 1.300 local terms energy: -826.082444 where: bonds (distance) C4'-P energy: -147.920 bonds (distance) P-C4' energy: -160.276 flat angles C4'-P-C4' energy: -180.170 flat angles P-C4'-P energy: -130.454 tors. eta vs tors. theta energy: -207.262 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -2372.765437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.765437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.801012 (E_RNA) where: Base-Base interactions energy: -1625.172 where: short stacking energy: -677.163 Base-Backbone interact. energy: -0.309 local terms energy: -749.319618 where: bonds (distance) C4'-P energy: -138.813 bonds (distance) P-C4' energy: -140.737 flat angles C4'-P-C4' energy: -165.067 flat angles P-C4'-P energy: -105.715 tors. eta vs tors. theta energy: -198.987 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -2271.673796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.673796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.135570 (E_RNA) where: Base-Base interactions energy: -1544.882 where: short stacking energy: -672.640 Base-Backbone interact. energy: -4.128 local terms energy: -725.125578 where: bonds (distance) C4'-P energy: -132.217 bonds (distance) P-C4' energy: -148.427 flat angles C4'-P-C4' energy: -156.420 flat angles P-C4'-P energy: -103.996 tors. eta vs tors. theta energy: -184.066 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -2035.585088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.585088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.963264 (E_RNA) where: Base-Base interactions energy: -1371.870 where: short stacking energy: -578.449 Base-Backbone interact. energy: -2.265 local terms energy: -663.828114 where: bonds (distance) C4'-P energy: -138.296 bonds (distance) P-C4' energy: -122.851 flat angles C4'-P-C4' energy: -169.171 flat angles P-C4'-P energy: -93.429 tors. eta vs tors. theta energy: -140.082 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -2108.047298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.047298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.569078 (E_RNA) where: Base-Base interactions energy: -1465.068 where: short stacking energy: -609.625 Base-Backbone interact. energy: -3.065 local terms energy: -642.436476 where: bonds (distance) C4'-P energy: -127.552 bonds (distance) P-C4' energy: -122.176 flat angles C4'-P-C4' energy: -155.784 flat angles P-C4'-P energy: -69.737 tors. eta vs tors. theta energy: -167.187 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1935.624423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.624423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.141624 (E_RNA) where: Base-Base interactions energy: -1310.605 where: short stacking energy: -525.479 Base-Backbone interact. energy: 1.130 local terms energy: -628.666330 where: bonds (distance) C4'-P energy: -138.963 bonds (distance) P-C4' energy: -121.398 flat angles C4'-P-C4' energy: -126.951 flat angles P-C4'-P energy: -87.920 tors. eta vs tors. theta energy: -153.434 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: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1836.606816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.606816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.613698 (E_RNA) where: Base-Base interactions energy: -1230.981 where: short stacking energy: -507.231 Base-Backbone interact. energy: 3.613 local terms energy: -611.245892 where: bonds (distance) C4'-P energy: -129.840 bonds (distance) P-C4' energy: -128.745 flat angles C4'-P-C4' energy: -129.526 flat angles P-C4'-P energy: -93.288 tors. eta vs tors. theta energy: -129.848 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2895.109460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.109460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.555227 (E_RNA) where: Base-Base interactions energy: -2014.149 where: short stacking energy: -822.070 Base-Backbone interact. energy: -3.636 local terms energy: -878.770081 where: bonds (distance) C4'-P energy: -143.431 bonds (distance) P-C4' energy: -169.468 flat angles C4'-P-C4' energy: -188.783 flat angles P-C4'-P energy: -136.230 tors. eta vs tors. theta energy: -240.857 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2837.159362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.159362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.298754 (E_RNA) where: Base-Base interactions energy: -1959.680 where: short stacking energy: -826.214 Base-Backbone interact. energy: -3.538 local terms energy: -875.080885 where: bonds (distance) C4'-P energy: -169.078 bonds (distance) P-C4' energy: -164.645 flat angles C4'-P-C4' energy: -189.658 flat angles P-C4'-P energy: -113.517 tors. eta vs tors. theta energy: -238.183 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2662.986680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.986680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.145968 (E_RNA) where: Base-Base interactions energy: -1825.341 where: short stacking energy: -758.175 Base-Backbone interact. energy: -0.228 local terms energy: -838.577500 where: bonds (distance) C4'-P energy: -140.541 bonds (distance) P-C4' energy: -170.535 flat angles C4'-P-C4' energy: -189.506 flat angles P-C4'-P energy: -123.658 tors. eta vs tors. theta energy: -214.338 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2608.391264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.391264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.528214 (E_RNA) where: Base-Base interactions energy: -1761.007 where: short stacking energy: -764.775 Base-Backbone interact. energy: 1.830 local terms energy: -851.350647 where: bonds (distance) C4'-P energy: -149.516 bonds (distance) P-C4' energy: -160.024 flat angles C4'-P-C4' energy: -190.088 flat angles P-C4'-P energy: -122.306 tors. eta vs tors. theta energy: -229.417 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2394.106308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.106308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.411249 (E_RNA) where: Base-Base interactions energy: -1650.724 where: short stacking energy: -682.490 Base-Backbone interact. energy: -0.720 local terms energy: -744.967230 where: bonds (distance) C4'-P energy: -139.826 bonds (distance) P-C4' energy: -137.050 flat angles C4'-P-C4' energy: -168.160 flat angles P-C4'-P energy: -109.902 tors. eta vs tors. theta energy: -190.030 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: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -2282.634156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.634156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.250192 (E_RNA) where: Base-Base interactions energy: -1542.665 where: short stacking energy: -648.643 Base-Backbone interact. energy: 1.067 local terms energy: -743.652538 where: bonds (distance) C4'-P energy: -152.731 bonds (distance) P-C4' energy: -142.950 flat angles C4'-P-C4' energy: -162.049 flat angles P-C4'-P energy: -98.696 tors. eta vs tors. theta energy: -187.227 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: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -2144.529336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.529336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.476969 (E_RNA) where: Base-Base interactions energy: -1467.678 where: short stacking energy: -622.409 Base-Backbone interact. energy: -1.302 local terms energy: -677.497459 where: bonds (distance) C4'-P energy: -140.234 bonds (distance) P-C4' energy: -127.691 flat angles C4'-P-C4' energy: -145.992 flat angles P-C4'-P energy: -105.086 tors. eta vs tors. theta energy: -158.494 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: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1957.641080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.641080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.806101 (E_RNA) where: Base-Base interactions energy: -1344.998 where: short stacking energy: -571.422 Base-Backbone interact. energy: 2.017 local terms energy: -617.825328 where: bonds (distance) C4'-P energy: -124.868 bonds (distance) P-C4' energy: -126.374 flat angles C4'-P-C4' energy: -157.090 flat angles P-C4'-P energy: -82.174 tors. eta vs tors. theta energy: -127.319 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: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1939.908675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.908675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.184420 (E_RNA) where: Base-Base interactions energy: -1309.901 where: short stacking energy: -567.329 Base-Backbone interact. energy: -2.351 local terms energy: -629.932874 where: bonds (distance) C4'-P energy: -133.434 bonds (distance) P-C4' energy: -126.708 flat angles C4'-P-C4' energy: -128.079 flat angles P-C4'-P energy: -90.575 tors. eta vs tors. theta energy: -151.137 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: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1767.134529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.134529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.313919 (E_RNA) where: Base-Base interactions energy: -1233.615 where: short stacking energy: -522.944 Base-Backbone interact. energy: -1.915 local terms energy: -538.784211 where: bonds (distance) C4'-P energy: -90.864 bonds (distance) P-C4' energy: -129.948 flat angles C4'-P-C4' energy: -110.807 flat angles P-C4'-P energy: -87.566 tors. eta vs tors. theta energy: -119.599 Dist. restrs. and SS energy: 7.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2899.533403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.533403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.305104 (E_RNA) where: Base-Base interactions energy: -2009.297 where: short stacking energy: -843.712 Base-Backbone interact. energy: -3.200 local terms energy: -888.808161 where: bonds (distance) C4'-P energy: -160.732 bonds (distance) P-C4' energy: -150.978 flat angles C4'-P-C4' energy: -198.693 flat angles P-C4'-P energy: -138.431 tors. eta vs tors. theta energy: -239.975 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2796.843315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.843315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.210038 (E_RNA) where: Base-Base interactions energy: -1942.111 where: short stacking energy: -816.062 Base-Backbone interact. energy: -4.635 local terms energy: -851.463888 where: bonds (distance) C4'-P energy: -150.632 bonds (distance) P-C4' energy: -153.640 flat angles C4'-P-C4' energy: -191.028 flat angles P-C4'-P energy: -116.830 tors. eta vs tors. theta energy: -239.333 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2734.353819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.353819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.432803 (E_RNA) where: Base-Base interactions energy: -1889.160 where: short stacking energy: -785.264 Base-Backbone interact. energy: 3.640 local terms energy: -850.912650 where: bonds (distance) C4'-P energy: -165.149 bonds (distance) P-C4' energy: -146.517 flat angles C4'-P-C4' energy: -180.210 flat angles P-C4'-P energy: -122.379 tors. eta vs tors. theta energy: -236.658 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: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2557.076950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.076950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.844948 (E_RNA) where: Base-Base interactions energy: -1756.608 where: short stacking energy: -753.386 Base-Backbone interact. energy: 0.053 local terms energy: -803.290004 where: bonds (distance) C4'-P energy: -167.087 bonds (distance) P-C4' energy: -137.614 flat angles C4'-P-C4' energy: -161.770 flat angles P-C4'-P energy: -119.637 tors. eta vs tors. theta energy: -217.181 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2400.232757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.232757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.267450 (E_RNA) where: Base-Base interactions energy: -1636.987 where: short stacking energy: -683.651 Base-Backbone interact. energy: -1.686 local terms energy: -763.595054 where: bonds (distance) C4'-P energy: -118.816 bonds (distance) P-C4' energy: -143.204 flat angles C4'-P-C4' energy: -177.865 flat angles P-C4'-P energy: -118.482 tors. eta vs tors. theta energy: -205.227 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -2240.994251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.994251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.549731 (E_RNA) where: Base-Base interactions energy: -1532.676 where: short stacking energy: -644.592 Base-Backbone interact. energy: -2.001 local terms energy: -708.873101 where: bonds (distance) C4'-P energy: -142.911 bonds (distance) P-C4' energy: -129.047 flat angles C4'-P-C4' energy: -154.689 flat angles P-C4'-P energy: -99.004 tors. eta vs tors. theta energy: -183.222 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: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2157.925871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.925871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.028933 (E_RNA) where: Base-Base interactions energy: -1443.690 where: short stacking energy: -599.052 Base-Backbone interact. energy: -3.743 local terms energy: -711.595375 where: bonds (distance) C4'-P energy: -136.597 bonds (distance) P-C4' energy: -153.246 flat angles C4'-P-C4' energy: -152.466 flat angles P-C4'-P energy: -87.943 tors. eta vs tors. theta energy: -181.344 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -2055.456275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.456275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.868598 (E_RNA) where: Base-Base interactions energy: -1430.485 where: short stacking energy: -586.887 Base-Backbone interact. energy: 6.660 local terms energy: -634.044087 where: bonds (distance) C4'-P energy: -133.899 bonds (distance) P-C4' energy: -125.208 flat angles C4'-P-C4' energy: -149.558 flat angles P-C4'-P energy: -76.220 tors. eta vs tors. theta energy: -149.159 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1899.651885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.651885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.445078 (E_RNA) where: Base-Base interactions energy: -1288.538 where: short stacking energy: -507.290 Base-Backbone interact. energy: 4.530 local terms energy: -622.437424 where: bonds (distance) C4'-P energy: -139.983 bonds (distance) P-C4' energy: -117.262 flat angles C4'-P-C4' energy: -151.727 flat angles P-C4'-P energy: -84.296 tors. eta vs tors. theta energy: -129.169 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: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1823.228034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.228034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.562020 (E_RNA) where: Base-Base interactions energy: -1178.458 where: short stacking energy: -476.313 Base-Backbone interact. energy: -2.486 local terms energy: -649.617902 where: bonds (distance) C4'-P energy: -143.788 bonds (distance) P-C4' energy: -147.957 flat angles C4'-P-C4' energy: -140.056 flat angles P-C4'-P energy: -71.486 tors. eta vs tors. theta energy: -146.330 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: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2904.500445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.500445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.849845 (E_RNA) where: Base-Base interactions energy: -2024.009 where: short stacking energy: -838.179 Base-Backbone interact. energy: -4.216 local terms energy: -877.625573 where: bonds (distance) C4'-P energy: -167.512 bonds (distance) P-C4' energy: -161.545 flat angles C4'-P-C4' energy: -188.604 flat angles P-C4'-P energy: -119.696 tors. eta vs tors. theta energy: -240.270 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2795.368583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.368583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.640088 (E_RNA) where: Base-Base interactions energy: -1957.003 where: short stacking energy: -815.028 Base-Backbone interact. energy: 1.271 local terms energy: -840.908236 where: bonds (distance) C4'-P energy: -151.334 bonds (distance) P-C4' energy: -174.584 flat angles C4'-P-C4' energy: -178.882 flat angles P-C4'-P energy: -111.102 tors. eta vs tors. theta energy: -225.005 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2701.263523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.263523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.300182 (E_RNA) where: Base-Base interactions energy: -1876.070 where: short stacking energy: -763.444 Base-Backbone interact. energy: -2.271 local terms energy: -823.958649 where: bonds (distance) C4'-P energy: -153.277 bonds (distance) P-C4' energy: -135.195 flat angles C4'-P-C4' energy: -182.341 flat angles P-C4'-P energy: -127.385 tors. eta vs tors. theta energy: -225.761 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2551.468885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.468885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.861875 (E_RNA) where: Base-Base interactions energy: -1754.047 where: short stacking energy: -749.221 Base-Backbone interact. energy: 1.100 local terms energy: -800.914673 where: bonds (distance) C4'-P energy: -128.264 bonds (distance) P-C4' energy: -158.940 flat angles C4'-P-C4' energy: -176.730 flat angles P-C4'-P energy: -110.576 tors. eta vs tors. theta energy: -226.405 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2365.379186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.379186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.044097 (E_RNA) where: Base-Base interactions energy: -1611.893 where: short stacking energy: -684.760 Base-Backbone interact. energy: 0.120 local terms energy: -756.271040 where: bonds (distance) C4'-P energy: -149.137 bonds (distance) P-C4' energy: -145.319 flat angles C4'-P-C4' energy: -161.478 flat angles P-C4'-P energy: -111.343 tors. eta vs tors. theta energy: -188.993 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: 322 Temperature: 1.150000 Total energy: -2247.035162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.035162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.622575 (E_RNA) where: Base-Base interactions energy: -1523.247 where: short stacking energy: -649.287 Base-Backbone interact. energy: -3.049 local terms energy: -722.327472 where: bonds (distance) C4'-P energy: -145.958 bonds (distance) P-C4' energy: -134.829 flat angles C4'-P-C4' energy: -147.160 flat angles P-C4'-P energy: -118.499 tors. eta vs tors. theta energy: -175.881 Dist. restrs. and SS energy: 1.587 (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: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -2167.124116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.124116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.462652 (E_RNA) where: Base-Base interactions energy: -1476.603 where: short stacking energy: -600.403 Base-Backbone interact. energy: -2.923 local terms energy: -690.936654 where: bonds (distance) C4'-P energy: -143.534 bonds (distance) P-C4' energy: -134.557 flat angles C4'-P-C4' energy: -146.476 flat angles P-C4'-P energy: -95.484 tors. eta vs tors. theta energy: -170.886 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: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1996.731699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.731699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.302287 (E_RNA) where: Base-Base interactions energy: -1348.236 where: short stacking energy: -564.048 Base-Backbone interact. energy: 1.943 local terms energy: -653.009866 where: bonds (distance) C4'-P energy: -130.960 bonds (distance) P-C4' energy: -137.007 flat angles C4'-P-C4' energy: -150.167 flat angles P-C4'-P energy: -94.164 tors. eta vs tors. theta energy: -140.712 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1886.060414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.060414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.510397 (E_RNA) where: Base-Base interactions energy: -1285.817 where: short stacking energy: -551.616 Base-Backbone interact. energy: -2.285 local terms energy: -605.408513 where: bonds (distance) C4'-P energy: -121.367 bonds (distance) P-C4' energy: -125.192 flat angles C4'-P-C4' energy: -135.317 flat angles P-C4'-P energy: -89.175 tors. eta vs tors. theta energy: -134.358 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1848.168304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.168304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.670245 (E_RNA) where: Base-Base interactions energy: -1279.812 where: short stacking energy: -524.969 Base-Backbone interact. energy: 7.698 local terms energy: -583.556299 where: bonds (distance) C4'-P energy: -108.598 bonds (distance) P-C4' energy: -134.841 flat angles C4'-P-C4' energy: -130.837 flat angles P-C4'-P energy: -80.989 tors. eta vs tors. theta energy: -128.290 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. 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: -2896.196909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.196909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.502648 (E_RNA) where: Base-Base interactions energy: -2004.762 where: short stacking energy: -863.901 Base-Backbone interact. energy: -0.569 local terms energy: -892.171721 where: bonds (distance) C4'-P energy: -149.526 bonds (distance) P-C4' energy: -167.039 flat angles C4'-P-C4' energy: -201.448 flat angles P-C4'-P energy: -121.136 tors. eta vs tors. theta energy: -253.023 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2799.926578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.926578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.917621 (E_RNA) where: Base-Base interactions energy: -1935.069 where: short stacking energy: -825.758 Base-Backbone interact. energy: -4.034 local terms energy: -861.814104 where: bonds (distance) C4'-P energy: -147.833 bonds (distance) P-C4' energy: -155.573 flat angles C4'-P-C4' energy: -190.915 flat angles P-C4'-P energy: -129.173 tors. eta vs tors. theta energy: -238.320 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2710.343392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.343392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.052878 (E_RNA) where: Base-Base interactions energy: -1867.999 where: short stacking energy: -799.870 Base-Backbone interact. energy: 2.033 local terms energy: -846.087031 where: bonds (distance) C4'-P energy: -163.684 bonds (distance) P-C4' energy: -168.923 flat angles C4'-P-C4' energy: -179.910 flat angles P-C4'-P energy: -107.154 tors. eta vs tors. theta energy: -226.416 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2563.945949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.945949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.715138 (E_RNA) where: Base-Base interactions energy: -1760.749 where: short stacking energy: -745.958 Base-Backbone interact. energy: -0.758 local terms energy: -804.207875 where: bonds (distance) C4'-P energy: -140.320 bonds (distance) P-C4' energy: -153.959 flat angles C4'-P-C4' energy: -177.907 flat angles P-C4'-P energy: -103.686 tors. eta vs tors. theta energy: -228.336 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2415.680539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.680539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.406539 (E_RNA) where: Base-Base interactions energy: -1640.167 where: short stacking energy: -670.119 Base-Backbone interact. energy: 0.563 local terms energy: -778.802661 where: bonds (distance) C4'-P energy: -132.648 bonds (distance) P-C4' energy: -158.413 flat angles C4'-P-C4' energy: -170.276 flat angles P-C4'-P energy: -115.303 tors. eta vs tors. theta energy: -202.163 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2233.997703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.997703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.998939 (E_RNA) where: Base-Base interactions energy: -1558.002 where: short stacking energy: -646.933 Base-Backbone interact. energy: 7.687 local terms energy: -685.683722 where: bonds (distance) C4'-P energy: -128.671 bonds (distance) P-C4' energy: -141.747 flat angles C4'-P-C4' energy: -152.428 flat angles P-C4'-P energy: -96.901 tors. eta vs tors. theta energy: -165.936 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -2177.000529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.000529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.603024 (E_RNA) where: Base-Base interactions energy: -1473.813 where: short stacking energy: -580.264 Base-Backbone interact. energy: -5.617 local terms energy: -700.172947 where: bonds (distance) C4'-P energy: -150.430 bonds (distance) P-C4' energy: -113.615 flat angles C4'-P-C4' energy: -170.628 flat angles P-C4'-P energy: -107.656 tors. eta vs tors. theta energy: -157.844 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -2003.239368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.239368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.942240 (E_RNA) where: Base-Base interactions energy: -1354.449 where: short stacking energy: -539.073 Base-Backbone interact. energy: -4.668 local terms energy: -646.825251 where: bonds (distance) C4'-P energy: -117.241 bonds (distance) P-C4' energy: -143.879 flat angles C4'-P-C4' energy: -151.365 flat angles P-C4'-P energy: -85.724 tors. eta vs tors. theta energy: -148.617 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1912.695586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.695586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.185207 (E_RNA) where: Base-Base interactions energy: -1293.567 where: short stacking energy: -569.866 Base-Backbone interact. energy: -1.581 local terms energy: -624.037065 where: bonds (distance) C4'-P energy: -126.784 bonds (distance) P-C4' energy: -134.559 flat angles C4'-P-C4' energy: -139.406 flat angles P-C4'-P energy: -75.482 tors. eta vs tors. theta energy: -147.806 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1783.812325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.812325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.303933 (E_RNA) where: Base-Base interactions energy: -1212.856 where: short stacking energy: -485.962 Base-Backbone interact. energy: 3.008 local terms energy: -581.455532 where: bonds (distance) C4'-P energy: -135.826 bonds (distance) P-C4' energy: -131.114 flat angles C4'-P-C4' energy: -122.195 flat angles P-C4'-P energy: -79.080 tors. eta vs tors. theta energy: -113.240 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2929.662967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.662967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.992024 (E_RNA) where: Base-Base interactions energy: -2017.830 where: short stacking energy: -862.351 Base-Backbone interact. energy: -3.744 local terms energy: -910.418244 where: bonds (distance) C4'-P energy: -156.112 bonds (distance) P-C4' energy: -168.188 flat angles C4'-P-C4' energy: -190.314 flat angles P-C4'-P energy: -137.175 tors. eta vs tors. theta energy: -258.629 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: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2799.188205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.188205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.578999 (E_RNA) where: Base-Base interactions energy: -1962.266 where: short stacking energy: -813.311 Base-Backbone interact. energy: 1.172 local terms energy: -839.485303 where: bonds (distance) C4'-P energy: -163.221 bonds (distance) P-C4' energy: -155.442 flat angles C4'-P-C4' energy: -176.334 flat angles P-C4'-P energy: -111.200 tors. eta vs tors. theta energy: -233.288 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2713.241420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.241420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.431084 (E_RNA) where: Base-Base interactions energy: -1857.182 where: short stacking energy: -770.761 Base-Backbone interact. energy: 0.089 local terms energy: -857.338549 where: bonds (distance) C4'-P energy: -170.452 bonds (distance) P-C4' energy: -160.866 flat angles C4'-P-C4' energy: -174.134 flat angles P-C4'-P energy: -127.118 tors. eta vs tors. theta energy: -224.768 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2554.813505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.813505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.195041 (E_RNA) where: Base-Base interactions energy: -1771.364 where: short stacking energy: -747.838 Base-Backbone interact. energy: -1.319 local terms energy: -784.511941 where: bonds (distance) C4'-P energy: -127.806 bonds (distance) P-C4' energy: -141.632 flat angles C4'-P-C4' energy: -183.224 flat angles P-C4'-P energy: -112.057 tors. eta vs tors. theta energy: -219.793 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2400.044298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.044298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.198066 (E_RNA) where: Base-Base interactions energy: -1625.838 where: short stacking energy: -695.584 Base-Backbone interact. energy: -2.051 local terms energy: -776.308912 where: bonds (distance) C4'-P energy: -141.346 bonds (distance) P-C4' energy: -148.659 flat angles C4'-P-C4' energy: -180.573 flat angles P-C4'-P energy: -102.010 tors. eta vs tors. theta energy: -203.721 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2290.038201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.038201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.382421 (E_RNA) where: Base-Base interactions energy: -1538.771 where: short stacking energy: -663.615 Base-Backbone interact. energy: 4.731 local terms energy: -758.341908 where: bonds (distance) C4'-P energy: -148.721 bonds (distance) P-C4' energy: -153.014 flat angles C4'-P-C4' energy: -157.610 flat angles P-C4'-P energy: -111.722 tors. eta vs tors. theta energy: -187.274 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -2133.633619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.633619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.434747 (E_RNA) where: Base-Base interactions energy: -1445.616 where: short stacking energy: -577.573 Base-Backbone interact. energy: -0.419 local terms energy: -689.400468 where: bonds (distance) C4'-P energy: -127.802 bonds (distance) P-C4' energy: -153.302 flat angles C4'-P-C4' energy: -152.533 flat angles P-C4'-P energy: -107.990 tors. eta vs tors. theta energy: -147.774 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1983.986484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.986484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.236062 (E_RNA) where: Base-Base interactions energy: -1371.911 where: short stacking energy: -542.864 Base-Backbone interact. energy: 1.166 local terms energy: -617.491241 where: bonds (distance) C4'-P energy: -129.769 bonds (distance) P-C4' energy: -140.455 flat angles C4'-P-C4' energy: -123.130 flat angles P-C4'-P energy: -84.759 tors. eta vs tors. theta energy: -139.378 Dist. restrs. and SS energy: 4.250 (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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1868.547634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.547634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.902725 (E_RNA) where: Base-Base interactions energy: -1279.343 where: short stacking energy: -500.753 Base-Backbone interact. energy: 2.333 local terms energy: -594.893154 where: bonds (distance) C4'-P energy: -111.329 bonds (distance) P-C4' energy: -129.332 flat angles C4'-P-C4' energy: -142.092 flat angles P-C4'-P energy: -92.843 tors. eta vs tors. theta energy: -119.297 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1784.657164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.657164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.384955 (E_RNA) where: Base-Base interactions energy: -1221.198 where: short stacking energy: -482.818 Base-Backbone interact. energy: 3.635 local terms energy: -573.822532 where: bonds (distance) C4'-P energy: -106.707 bonds (distance) P-C4' energy: -140.527 flat angles C4'-P-C4' energy: -148.216 flat angles P-C4'-P energy: -66.778 tors. eta vs tors. theta energy: -111.595 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2886.335418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.335418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.712963 (E_RNA) where: Base-Base interactions energy: -2012.268 where: short stacking energy: -817.612 Base-Backbone interact. energy: -3.346 local terms energy: -872.099393 where: bonds (distance) C4'-P energy: -169.552 bonds (distance) P-C4' energy: -162.626 flat angles C4'-P-C4' energy: -178.519 flat angles P-C4'-P energy: -122.259 tors. eta vs tors. theta energy: -239.143 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2762.213323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.213323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.122651 (E_RNA) where: Base-Base interactions energy: -1925.650 where: short stacking energy: -812.768 Base-Backbone interact. energy: -0.127 local terms energy: -838.345631 where: bonds (distance) C4'-P energy: -142.528 bonds (distance) P-C4' energy: -155.806 flat angles C4'-P-C4' energy: -174.214 flat angles P-C4'-P energy: -130.167 tors. eta vs tors. theta energy: -235.632 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2725.118333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.118333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.067772 (E_RNA) where: Base-Base interactions energy: -1885.996 where: short stacking energy: -799.161 Base-Backbone interact. energy: 2.405 local terms energy: -843.477510 where: bonds (distance) C4'-P energy: -153.082 bonds (distance) P-C4' energy: -152.196 flat angles C4'-P-C4' energy: -183.790 flat angles P-C4'-P energy: -122.024 tors. eta vs tors. theta energy: -232.385 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2588.661438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.661438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.262615 (E_RNA) where: Base-Base interactions energy: -1796.374 where: short stacking energy: -780.598 Base-Backbone interact. energy: 0.296 local terms energy: -795.184412 where: bonds (distance) C4'-P energy: -120.930 bonds (distance) P-C4' energy: -146.533 flat angles C4'-P-C4' energy: -195.807 flat angles P-C4'-P energy: -105.736 tors. eta vs tors. theta energy: -226.177 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: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2431.410094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.410094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.079638 (E_RNA) where: Base-Base interactions energy: -1660.975 where: short stacking energy: -705.950 Base-Backbone interact. energy: -2.794 local terms energy: -771.311414 where: bonds (distance) C4'-P energy: -152.354 bonds (distance) P-C4' energy: -153.753 flat angles C4'-P-C4' energy: -147.487 flat angles P-C4'-P energy: -111.725 tors. eta vs tors. theta energy: -205.992 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: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2286.607512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.607512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.094492 (E_RNA) where: Base-Base interactions energy: -1545.281 where: short stacking energy: -672.982 Base-Backbone interact. energy: 0.607 local terms energy: -744.421084 where: bonds (distance) C4'-P energy: -154.072 bonds (distance) P-C4' energy: -143.115 flat angles C4'-P-C4' energy: -162.074 flat angles P-C4'-P energy: -96.674 tors. eta vs tors. theta energy: -188.485 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: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2129.905628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.905628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.406166 (E_RNA) where: Base-Base interactions energy: -1462.673 where: short stacking energy: -609.884 Base-Backbone interact. energy: -2.050 local terms energy: -668.682808 where: bonds (distance) C4'-P energy: -126.764 bonds (distance) P-C4' energy: -146.625 flat angles C4'-P-C4' energy: -149.824 flat angles P-C4'-P energy: -95.033 tors. eta vs tors. theta energy: -150.438 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1993.273244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.273244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.977758 (E_RNA) where: Base-Base interactions energy: -1363.664 where: short stacking energy: -563.536 Base-Backbone interact. energy: 4.616 local terms energy: -635.929942 where: bonds (distance) C4'-P energy: -112.992 bonds (distance) P-C4' energy: -141.129 flat angles C4'-P-C4' energy: -149.668 flat angles P-C4'-P energy: -92.174 tors. eta vs tors. theta energy: -139.966 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: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1894.932201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.932201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.217238 (E_RNA) where: Base-Base interactions energy: -1284.497 where: short stacking energy: -548.519 Base-Backbone interact. energy: 12.148 local terms energy: -625.868535 where: bonds (distance) C4'-P energy: -101.904 bonds (distance) P-C4' energy: -122.812 flat angles C4'-P-C4' energy: -152.229 flat angles P-C4'-P energy: -99.324 tors. eta vs tors. theta energy: -149.600 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: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1786.035529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.035529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.508569 (E_RNA) where: Base-Base interactions energy: -1255.139 where: short stacking energy: -511.156 Base-Backbone interact. energy: 8.333 local terms energy: -549.702464 where: bonds (distance) C4'-P energy: -123.234 bonds (distance) P-C4' energy: -110.916 flat angles C4'-P-C4' energy: -141.009 flat angles P-C4'-P energy: -71.089 tors. eta vs tors. theta energy: -103.453 Dist. restrs. and SS energy: 10.473 (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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2933.248875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.248875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.488863 (E_RNA) where: Base-Base interactions energy: -2055.527 where: short stacking energy: -830.064 Base-Backbone interact. energy: -0.707 local terms energy: -878.254988 where: bonds (distance) C4'-P energy: -161.209 bonds (distance) P-C4' energy: -165.100 flat angles C4'-P-C4' energy: -184.421 flat angles P-C4'-P energy: -124.074 tors. eta vs tors. theta energy: -243.452 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2796.253793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.253793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.107051 (E_RNA) where: Base-Base interactions energy: -1930.707 where: short stacking energy: -820.302 Base-Backbone interact. energy: -1.067 local terms energy: -865.333065 where: bonds (distance) C4'-P energy: -154.953 bonds (distance) P-C4' energy: -157.753 flat angles C4'-P-C4' energy: -182.014 flat angles P-C4'-P energy: -125.098 tors. eta vs tors. theta energy: -245.515 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2698.317618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.317618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.446226 (E_RNA) where: Base-Base interactions energy: -1864.514 where: short stacking energy: -775.533 Base-Backbone interact. energy: -3.006 local terms energy: -833.925945 where: bonds (distance) C4'-P energy: -159.383 bonds (distance) P-C4' energy: -146.750 flat angles C4'-P-C4' energy: -183.172 flat angles P-C4'-P energy: -107.660 tors. eta vs tors. theta energy: -236.961 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: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2571.562426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.562426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.247175 (E_RNA) where: Base-Base interactions energy: -1764.810 where: short stacking energy: -743.955 Base-Backbone interact. energy: 3.997 local terms energy: -812.433633 where: bonds (distance) C4'-P energy: -146.378 bonds (distance) P-C4' energy: -153.676 flat angles C4'-P-C4' energy: -180.925 flat angles P-C4'-P energy: -115.191 tors. eta vs tors. theta energy: -216.265 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2409.521810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.521810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.395070 (E_RNA) where: Base-Base interactions energy: -1632.401 where: short stacking energy: -703.689 Base-Backbone interact. energy: 2.569 local terms energy: -781.563284 where: bonds (distance) C4'-P energy: -149.779 bonds (distance) P-C4' energy: -150.997 flat angles C4'-P-C4' energy: -172.734 flat angles P-C4'-P energy: -111.467 tors. eta vs tors. theta energy: -196.586 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: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2265.916504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.916504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.367743 (E_RNA) where: Base-Base interactions energy: -1552.685 where: short stacking energy: -640.606 Base-Backbone interact. energy: 6.352 local terms energy: -722.035520 where: bonds (distance) C4'-P energy: -133.692 bonds (distance) P-C4' energy: -139.959 flat angles C4'-P-C4' energy: -146.978 flat angles P-C4'-P energy: -115.350 tors. eta vs tors. theta energy: -186.057 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: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -2147.673610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.673610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.442203 (E_RNA) where: Base-Base interactions energy: -1424.898 where: short stacking energy: -589.386 Base-Backbone interact. energy: 0.003 local terms energy: -725.546691 where: bonds (distance) C4'-P energy: -142.065 bonds (distance) P-C4' energy: -141.652 flat angles C4'-P-C4' energy: -171.608 flat angles P-C4'-P energy: -113.433 tors. eta vs tors. theta energy: -156.788 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -2021.542988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.542988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.175204 (E_RNA) where: Base-Base interactions energy: -1393.700 where: short stacking energy: -586.739 Base-Backbone interact. energy: 6.283 local terms energy: -635.758445 where: bonds (distance) C4'-P energy: -131.938 bonds (distance) P-C4' energy: -123.924 flat angles C4'-P-C4' energy: -136.243 flat angles P-C4'-P energy: -97.123 tors. eta vs tors. theta energy: -146.531 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1915.084699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.084699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.736003 (E_RNA) where: Base-Base interactions energy: -1324.252 where: short stacking energy: -553.469 Base-Backbone interact. energy: -0.893 local terms energy: -592.591021 where: bonds (distance) C4'-P energy: -119.589 bonds (distance) P-C4' energy: -129.680 flat angles C4'-P-C4' energy: -115.291 flat angles P-C4'-P energy: -86.284 tors. eta vs tors. theta energy: -141.747 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1871.195694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.195694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.514925 (E_RNA) where: Base-Base interactions energy: -1279.716 where: short stacking energy: -540.153 Base-Backbone interact. energy: -1.895 local terms energy: -593.904083 where: bonds (distance) C4'-P energy: -128.966 bonds (distance) P-C4' energy: -101.407 flat angles C4'-P-C4' energy: -134.113 flat angles P-C4'-P energy: -85.911 tors. eta vs tors. theta energy: -143.507 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2897.656031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.656031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.166785 (E_RNA) where: Base-Base interactions energy: -2025.222 where: short stacking energy: -836.315 Base-Backbone interact. energy: 0.475 local terms energy: -874.419902 where: bonds (distance) C4'-P energy: -151.408 bonds (distance) P-C4' energy: -153.251 flat angles C4'-P-C4' energy: -187.267 flat angles P-C4'-P energy: -136.553 tors. eta vs tors. theta energy: -245.941 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2785.222154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.222154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.314968 (E_RNA) where: Base-Base interactions energy: -1942.562 where: short stacking energy: -796.184 Base-Backbone interact. energy: -2.288 local terms energy: -841.465112 where: bonds (distance) C4'-P energy: -155.740 bonds (distance) P-C4' energy: -150.190 flat angles C4'-P-C4' energy: -177.536 flat angles P-C4'-P energy: -135.614 tors. eta vs tors. theta energy: -222.384 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2706.160966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.160966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.245672 (E_RNA) where: Base-Base interactions energy: -1871.362 where: short stacking energy: -788.943 Base-Backbone interact. energy: 2.331 local terms energy: -840.214759 where: bonds (distance) C4'-P energy: -144.653 bonds (distance) P-C4' energy: -159.037 flat angles C4'-P-C4' energy: -196.936 flat angles P-C4'-P energy: -107.501 tors. eta vs tors. theta energy: -232.088 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: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2581.239771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.239771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.449657 (E_RNA) where: Base-Base interactions energy: -1794.255 where: short stacking energy: -756.313 Base-Backbone interact. energy: -3.111 local terms energy: -785.083445 where: bonds (distance) C4'-P energy: -151.780 bonds (distance) P-C4' energy: -147.148 flat angles C4'-P-C4' energy: -169.648 flat angles P-C4'-P energy: -106.894 tors. eta vs tors. theta energy: -209.613 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2406.541224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.541224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.107035 (E_RNA) where: Base-Base interactions energy: -1635.994 where: short stacking energy: -711.952 Base-Backbone interact. energy: -2.416 local terms energy: -769.697249 where: bonds (distance) C4'-P energy: -133.364 bonds (distance) P-C4' energy: -156.567 flat angles C4'-P-C4' energy: -174.670 flat angles P-C4'-P energy: -114.316 tors. eta vs tors. theta energy: -190.780 Dist. restrs. and SS energy: 1.566 (S_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: 327 Temperature: 1.150000 Total energy: -2233.264578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.264578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.668877 (E_RNA) where: Base-Base interactions energy: -1525.147 where: short stacking energy: -641.439 Base-Backbone interact. energy: -0.395 local terms energy: -709.126584 where: bonds (distance) C4'-P energy: -128.621 bonds (distance) P-C4' energy: -131.137 flat angles C4'-P-C4' energy: -159.246 flat angles P-C4'-P energy: -111.901 tors. eta vs tors. theta energy: -178.222 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -2154.029410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.029410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.824634 (E_RNA) where: Base-Base interactions energy: -1469.174 where: short stacking energy: -604.485 Base-Backbone interact. energy: -3.015 local terms energy: -683.634958 where: bonds (distance) C4'-P energy: -136.788 bonds (distance) P-C4' energy: -130.520 flat angles C4'-P-C4' energy: -158.963 flat angles P-C4'-P energy: -89.901 tors. eta vs tors. theta energy: -167.464 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1991.451326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.451326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.095942 (E_RNA) where: Base-Base interactions energy: -1336.836 where: short stacking energy: -542.423 Base-Backbone interact. energy: 1.271 local terms energy: -658.531799 where: bonds (distance) C4'-P energy: -124.724 bonds (distance) P-C4' energy: -138.165 flat angles C4'-P-C4' energy: -159.303 flat angles P-C4'-P energy: -85.723 tors. eta vs tors. theta energy: -150.616 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1930.204666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.204666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.201246 (E_RNA) where: Base-Base interactions energy: -1308.084 where: short stacking energy: -536.735 Base-Backbone interact. energy: -0.466 local terms energy: -624.651313 where: bonds (distance) C4'-P energy: -133.075 bonds (distance) P-C4' energy: -138.990 flat angles C4'-P-C4' energy: -138.076 flat angles P-C4'-P energy: -74.896 tors. eta vs tors. theta energy: -139.614 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: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1887.796539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.796539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.683701 (E_RNA) where: Base-Base interactions energy: -1279.373 where: short stacking energy: -545.975 Base-Backbone interact. energy: 0.393 local terms energy: -614.703915 where: bonds (distance) C4'-P energy: -119.924 bonds (distance) P-C4' energy: -136.151 flat angles C4'-P-C4' energy: -128.435 flat angles P-C4'-P energy: -95.085 tors. eta vs tors. theta energy: -135.109 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: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2902.504789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.504789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.149445 (E_RNA) where: Base-Base interactions energy: -2037.940 where: short stacking energy: -844.531 Base-Backbone interact. energy: -2.255 local terms energy: -862.954394 where: bonds (distance) C4'-P energy: -157.727 bonds (distance) P-C4' energy: -157.549 flat angles C4'-P-C4' energy: -183.145 flat angles P-C4'-P energy: -118.549 tors. eta vs tors. theta energy: -245.985 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2793.462112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.462112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.674608 (E_RNA) where: Base-Base interactions energy: -1971.773 where: short stacking energy: -802.973 Base-Backbone interact. energy: -3.270 local terms energy: -820.631685 where: bonds (distance) C4'-P energy: -136.595 bonds (distance) P-C4' energy: -152.731 flat angles C4'-P-C4' energy: -184.246 flat angles P-C4'-P energy: -117.957 tors. eta vs tors. theta energy: -229.102 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: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2761.448083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.448083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.558810 (E_RNA) where: Base-Base interactions energy: -1915.401 where: short stacking energy: -806.584 Base-Backbone interact. energy: -2.026 local terms energy: -847.132051 where: bonds (distance) C4'-P energy: -152.459 bonds (distance) P-C4' energy: -140.683 flat angles C4'-P-C4' energy: -197.331 flat angles P-C4'-P energy: -106.843 tors. eta vs tors. theta energy: -249.816 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2557.060994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.060994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.369541 (E_RNA) where: Base-Base interactions energy: -1759.160 where: short stacking energy: -734.283 Base-Backbone interact. energy: -4.037 local terms energy: -795.172508 where: bonds (distance) C4'-P energy: -149.718 bonds (distance) P-C4' energy: -147.443 flat angles C4'-P-C4' energy: -172.027 flat angles P-C4'-P energy: -107.492 tors. eta vs tors. theta energy: -218.493 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2434.836809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.836809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.342568 (E_RNA) where: Base-Base interactions energy: -1664.368 where: short stacking energy: -710.480 Base-Backbone interact. energy: -2.274 local terms energy: -770.700516 where: bonds (distance) C4'-P energy: -158.602 bonds (distance) P-C4' energy: -144.927 flat angles C4'-P-C4' energy: -164.866 flat angles P-C4'-P energy: -108.384 tors. eta vs tors. theta energy: -193.921 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2246.455806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.455806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.670727 (E_RNA) where: Base-Base interactions energy: -1536.525 where: short stacking energy: -666.488 Base-Backbone interact. energy: -2.958 local terms energy: -709.187273 where: bonds (distance) C4'-P energy: -119.714 bonds (distance) P-C4' energy: -156.893 flat angles C4'-P-C4' energy: -147.521 flat angles P-C4'-P energy: -102.344 tors. eta vs tors. theta energy: -182.716 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -2152.794326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.794326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.480636 (E_RNA) where: Base-Base interactions energy: -1457.345 where: short stacking energy: -638.418 Base-Backbone interact. energy: 0.790 local terms energy: -698.926339 where: bonds (distance) C4'-P energy: -136.588 bonds (distance) P-C4' energy: -136.908 flat angles C4'-P-C4' energy: -137.196 flat angles P-C4'-P energy: -108.154 tors. eta vs tors. theta energy: -180.080 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: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1948.278949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.278949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.145013 (E_RNA) where: Base-Base interactions energy: -1344.018 where: short stacking energy: -553.982 Base-Backbone interact. energy: -1.782 local terms energy: -605.344886 where: bonds (distance) C4'-P energy: -129.716 bonds (distance) P-C4' energy: -128.635 flat angles C4'-P-C4' energy: -137.227 flat angles P-C4'-P energy: -69.522 tors. eta vs tors. theta energy: -140.244 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: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1969.610931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.610931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.996028 (E_RNA) where: Base-Base interactions energy: -1338.889 where: short stacking energy: -551.590 Base-Backbone interact. energy: 8.307 local terms energy: -641.414509 where: bonds (distance) C4'-P energy: -112.889 bonds (distance) P-C4' energy: -145.752 flat angles C4'-P-C4' energy: -150.014 flat angles P-C4'-P energy: -89.611 tors. eta vs tors. theta energy: -143.149 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1914.981850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.981850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.714880 (E_RNA) where: Base-Base interactions energy: -1319.281 where: short stacking energy: -545.026 Base-Backbone interact. energy: 0.754 local terms energy: -602.187654 where: bonds (distance) C4'-P energy: -129.529 bonds (distance) P-C4' energy: -121.073 flat angles C4'-P-C4' energy: -131.133 flat angles P-C4'-P energy: -90.531 tors. eta vs tors. theta energy: -129.922 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2933.898497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.898497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.727227 (E_RNA) where: Base-Base interactions energy: -2029.734 where: short stacking energy: -848.084 Base-Backbone interact. energy: 2.035 local terms energy: -907.027417 where: bonds (distance) C4'-P energy: -182.006 bonds (distance) P-C4' energy: -163.782 flat angles C4'-P-C4' energy: -190.011 flat angles P-C4'-P energy: -133.061 tors. eta vs tors. theta energy: -238.168 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2817.739928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.739928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.082617 (E_RNA) where: Base-Base interactions energy: -1949.032 where: short stacking energy: -838.423 Base-Backbone interact. energy: 1.631 local terms energy: -872.681745 where: bonds (distance) C4'-P energy: -159.594 bonds (distance) P-C4' energy: -156.815 flat angles C4'-P-C4' energy: -176.189 flat angles P-C4'-P energy: -127.409 tors. eta vs tors. theta energy: -252.675 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2742.770260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.770260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.616546 (E_RNA) where: Base-Base interactions energy: -1929.912 where: short stacking energy: -795.156 Base-Backbone interact. energy: -1.317 local terms energy: -813.387829 where: bonds (distance) C4'-P energy: -143.498 bonds (distance) P-C4' energy: -158.232 flat angles C4'-P-C4' energy: -166.650 flat angles P-C4'-P energy: -103.554 tors. eta vs tors. theta energy: -241.453 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2546.631632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.631632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.369645 (E_RNA) where: Base-Base interactions energy: -1752.020 where: short stacking energy: -729.173 Base-Backbone interact. energy: -4.604 local terms energy: -791.745771 where: bonds (distance) C4'-P energy: -134.992 bonds (distance) P-C4' energy: -162.079 flat angles C4'-P-C4' energy: -162.918 flat angles P-C4'-P energy: -115.121 tors. eta vs tors. theta energy: -216.636 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2405.197371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.197371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.929416 (E_RNA) where: Base-Base interactions energy: -1663.143 where: short stacking energy: -687.701 Base-Backbone interact. energy: -1.123 local terms energy: -742.663830 where: bonds (distance) C4'-P energy: -139.889 bonds (distance) P-C4' energy: -128.966 flat angles C4'-P-C4' energy: -155.803 flat angles P-C4'-P energy: -122.429 tors. eta vs tors. theta energy: -195.576 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: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -2258.279276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.279276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.517408 (E_RNA) where: Base-Base interactions energy: -1540.906 where: short stacking energy: -660.756 Base-Backbone interact. energy: 0.646 local terms energy: -720.257643 where: bonds (distance) C4'-P energy: -132.578 bonds (distance) P-C4' energy: -147.118 flat angles C4'-P-C4' energy: -166.243 flat angles P-C4'-P energy: -100.724 tors. eta vs tors. theta energy: -173.594 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -2174.170120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.170120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.901484 (E_RNA) where: Base-Base interactions energy: -1511.339 where: short stacking energy: -641.656 Base-Backbone interact. energy: -0.747 local terms energy: -665.816307 where: bonds (distance) C4'-P energy: -113.298 bonds (distance) P-C4' energy: -157.125 flat angles C4'-P-C4' energy: -143.648 flat angles P-C4'-P energy: -70.896 tors. eta vs tors. theta energy: -180.849 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1982.822612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.822612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.159141 (E_RNA) where: Base-Base interactions energy: -1378.014 where: short stacking energy: -588.872 Base-Backbone interact. energy: 6.992 local terms energy: -615.136872 where: bonds (distance) C4'-P energy: -108.947 bonds (distance) P-C4' energy: -141.013 flat angles C4'-P-C4' energy: -134.491 flat angles P-C4'-P energy: -89.201 tors. eta vs tors. theta energy: -141.485 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1916.979280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.979280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.913246 (E_RNA) where: Base-Base interactions energy: -1275.669 where: short stacking energy: -533.208 Base-Backbone interact. energy: 1.968 local terms energy: -646.211563 where: bonds (distance) C4'-P energy: -130.074 bonds (distance) P-C4' energy: -152.742 flat angles C4'-P-C4' energy: -142.738 flat angles P-C4'-P energy: -80.970 tors. eta vs tors. theta energy: -139.686 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1908.675965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.675965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.303618 (E_RNA) where: Base-Base interactions energy: -1351.300 where: short stacking energy: -549.337 Base-Backbone interact. energy: -0.307 local terms energy: -559.696383 where: bonds (distance) C4'-P energy: -121.799 bonds (distance) P-C4' energy: -108.816 flat angles C4'-P-C4' energy: -142.750 flat angles P-C4'-P energy: -58.532 tors. eta vs tors. theta energy: -127.799 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: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2927.996710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.996710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.325014 (E_RNA) where: Base-Base interactions energy: -2046.615 where: short stacking energy: -856.228 Base-Backbone interact. energy: 2.512 local terms energy: -885.222942 where: bonds (distance) C4'-P energy: -164.501 bonds (distance) P-C4' energy: -163.843 flat angles C4'-P-C4' energy: -186.804 flat angles P-C4'-P energy: -126.942 tors. eta vs tors. theta energy: -243.134 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2824.913065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.913065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.784726 (E_RNA) where: Base-Base interactions energy: -1944.271 where: short stacking energy: -844.634 Base-Backbone interact. energy: 0.409 local terms energy: -882.922751 where: bonds (distance) C4'-P energy: -145.758 bonds (distance) P-C4' energy: -155.041 flat angles C4'-P-C4' energy: -192.061 flat angles P-C4'-P energy: -126.959 tors. eta vs tors. theta energy: -263.104 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2755.613513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.613513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.053890 (E_RNA) where: Base-Base interactions energy: -1905.084 where: short stacking energy: -794.090 Base-Backbone interact. energy: -3.444 local terms energy: -849.525582 where: bonds (distance) C4'-P energy: -149.179 bonds (distance) P-C4' energy: -156.031 flat angles C4'-P-C4' energy: -179.232 flat angles P-C4'-P energy: -129.286 tors. eta vs tors. theta energy: -235.798 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: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2605.683486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.683486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.885187 (E_RNA) where: Base-Base interactions energy: -1782.017 where: short stacking energy: -777.268 Base-Backbone interact. energy: -2.716 local terms energy: -823.152944 where: bonds (distance) C4'-P energy: -134.092 bonds (distance) P-C4' energy: -152.031 flat angles C4'-P-C4' energy: -181.033 flat angles P-C4'-P energy: -127.064 tors. eta vs tors. theta energy: -228.934 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2456.301243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.301243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.289019 (E_RNA) where: Base-Base interactions energy: -1722.061 where: short stacking energy: -707.008 Base-Backbone interact. energy: -2.995 local terms energy: -733.233358 where: bonds (distance) C4'-P energy: -128.548 bonds (distance) P-C4' energy: -135.200 flat angles C4'-P-C4' energy: -148.079 flat angles P-C4'-P energy: -122.189 tors. eta vs tors. theta energy: -199.218 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2257.768216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.768216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.234003 (E_RNA) where: Base-Base interactions energy: -1561.019 where: short stacking energy: -634.109 Base-Backbone interact. energy: 4.069 local terms energy: -703.284308 where: bonds (distance) C4'-P energy: -126.653 bonds (distance) P-C4' energy: -140.244 flat angles C4'-P-C4' energy: -162.134 flat angles P-C4'-P energy: -96.688 tors. eta vs tors. theta energy: -177.564 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -2171.536271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.536271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.521996 (E_RNA) where: Base-Base interactions energy: -1473.941 where: short stacking energy: -633.361 Base-Backbone interact. energy: 1.177 local terms energy: -700.757838 where: bonds (distance) C4'-P energy: -143.445 bonds (distance) P-C4' energy: -148.555 flat angles C4'-P-C4' energy: -157.326 flat angles P-C4'-P energy: -76.830 tors. eta vs tors. theta energy: -174.602 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -2045.823900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.823900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.601574 (E_RNA) where: Base-Base interactions energy: -1393.284 where: short stacking energy: -586.659 Base-Backbone interact. energy: -3.541 local terms energy: -653.777258 where: bonds (distance) C4'-P energy: -138.895 bonds (distance) P-C4' energy: -139.489 flat angles C4'-P-C4' energy: -136.575 flat angles P-C4'-P energy: -90.104 tors. eta vs tors. theta energy: -148.715 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: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1918.992500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.992500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.765639 (E_RNA) where: Base-Base interactions energy: -1283.056 where: short stacking energy: -527.276 Base-Backbone interact. energy: -3.650 local terms energy: -635.059512 where: bonds (distance) C4'-P energy: -117.579 bonds (distance) P-C4' energy: -143.536 flat angles C4'-P-C4' energy: -133.687 flat angles P-C4'-P energy: -105.817 tors. eta vs tors. theta energy: -134.441 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1834.284405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.284405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.678325 (E_RNA) where: Base-Base interactions energy: -1267.932 where: short stacking energy: -516.929 Base-Backbone interact. energy: 7.219 local terms energy: -575.965274 where: bonds (distance) C4'-P energy: -119.267 bonds (distance) P-C4' energy: -113.533 flat angles C4'-P-C4' energy: -147.344 flat angles P-C4'-P energy: -70.469 tors. eta vs tors. theta energy: -125.352 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2897.560811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.560811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.982794 (E_RNA) where: Base-Base interactions energy: -2004.743 where: short stacking energy: -856.117 Base-Backbone interact. energy: -0.171 local terms energy: -894.069288 where: bonds (distance) C4'-P energy: -165.786 bonds (distance) P-C4' energy: -149.842 flat angles C4'-P-C4' energy: -193.937 flat angles P-C4'-P energy: -133.293 tors. eta vs tors. theta energy: -251.212 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2825.404969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.404969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.446476 (E_RNA) where: Base-Base interactions energy: -1946.891 where: short stacking energy: -834.578 Base-Backbone interact. energy: -5.208 local terms energy: -875.346834 where: bonds (distance) C4'-P energy: -161.663 bonds (distance) P-C4' energy: -147.376 flat angles C4'-P-C4' energy: -185.480 flat angles P-C4'-P energy: -120.486 tors. eta vs tors. theta energy: -260.342 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2744.068227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.068227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.639142 (E_RNA) where: Base-Base interactions energy: -1916.168 where: short stacking energy: -808.905 Base-Backbone interact. energy: -4.465 local terms energy: -825.006123 where: bonds (distance) C4'-P energy: -138.957 bonds (distance) P-C4' energy: -159.345 flat angles C4'-P-C4' energy: -179.923 flat angles P-C4'-P energy: -107.972 tors. eta vs tors. theta energy: -238.810 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2569.029616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.029616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.348024 (E_RNA) where: Base-Base interactions energy: -1776.002 where: short stacking energy: -754.027 Base-Backbone interact. energy: -0.658 local terms energy: -793.688343 where: bonds (distance) C4'-P energy: -158.171 bonds (distance) P-C4' energy: -149.403 flat angles C4'-P-C4' energy: -162.020 flat angles P-C4'-P energy: -103.593 tors. eta vs tors. theta energy: -220.502 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2414.145328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.145328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.848848 (E_RNA) where: Base-Base interactions energy: -1676.247 where: short stacking energy: -682.362 Base-Backbone interact. energy: -0.508 local terms energy: -739.094256 where: bonds (distance) C4'-P energy: -139.695 bonds (distance) P-C4' energy: -149.394 flat angles C4'-P-C4' energy: -165.150 flat angles P-C4'-P energy: -106.032 tors. eta vs tors. theta energy: -178.822 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -2231.966997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.966997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.564952 (E_RNA) where: Base-Base interactions energy: -1529.121 where: short stacking energy: -653.659 Base-Backbone interact. energy: -0.109 local terms energy: -706.334699 where: bonds (distance) C4'-P energy: -128.706 bonds (distance) P-C4' energy: -145.235 flat angles C4'-P-C4' energy: -149.325 flat angles P-C4'-P energy: -96.526 tors. eta vs tors. theta energy: -186.542 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2197.066765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.066765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.945300 (E_RNA) where: Base-Base interactions energy: -1488.365 where: short stacking energy: -621.608 Base-Backbone interact. energy: -4.731 local terms energy: -710.849100 where: bonds (distance) C4'-P energy: -138.075 bonds (distance) P-C4' energy: -156.429 flat angles C4'-P-C4' energy: -152.648 flat angles P-C4'-P energy: -92.211 tors. eta vs tors. theta energy: -171.486 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -2002.319464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.319464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.506902 (E_RNA) where: Base-Base interactions energy: -1389.828 where: short stacking energy: -571.699 Base-Backbone interact. energy: 1.821 local terms energy: -616.499553 where: bonds (distance) C4'-P energy: -110.342 bonds (distance) P-C4' energy: -142.698 flat angles C4'-P-C4' energy: -134.208 flat angles P-C4'-P energy: -78.753 tors. eta vs tors. theta energy: -150.498 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1927.382619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.382619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.129645 (E_RNA) where: Base-Base interactions energy: -1304.617 where: short stacking energy: -536.810 Base-Backbone interact. energy: 0.123 local terms energy: -625.636179 where: bonds (distance) C4'-P energy: -129.211 bonds (distance) P-C4' energy: -121.711 flat angles C4'-P-C4' energy: -145.795 flat angles P-C4'-P energy: -81.838 tors. eta vs tors. theta energy: -147.081 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1787.446224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.446224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.489810 (E_RNA) where: Base-Base interactions energy: -1209.917 where: short stacking energy: -521.642 Base-Backbone interact. energy: 2.613 local terms energy: -585.185947 where: bonds (distance) C4'-P energy: -119.104 bonds (distance) P-C4' energy: -143.195 flat angles C4'-P-C4' energy: -124.898 flat angles P-C4'-P energy: -74.963 tors. eta vs tors. theta energy: -123.025 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: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2941.255221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.255221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.319614 (E_RNA) where: Base-Base interactions energy: -2027.270 where: short stacking energy: -839.465 Base-Backbone interact. energy: -3.564 local terms energy: -911.485751 where: bonds (distance) C4'-P energy: -168.371 bonds (distance) P-C4' energy: -170.138 flat angles C4'-P-C4' energy: -188.827 flat angles P-C4'-P energy: -127.547 tors. eta vs tors. theta energy: -256.603 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2835.084881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.084881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.370727 (E_RNA) where: Base-Base interactions energy: -1933.280 where: short stacking energy: -834.244 Base-Backbone interact. energy: -0.905 local terms energy: -903.185327 where: bonds (distance) C4'-P energy: -162.422 bonds (distance) P-C4' energy: -154.106 flat angles C4'-P-C4' energy: -193.612 flat angles P-C4'-P energy: -134.479 tors. eta vs tors. theta energy: -258.567 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: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2729.338383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.338383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.516279 (E_RNA) where: Base-Base interactions energy: -1878.906 where: short stacking energy: -803.946 Base-Backbone interact. energy: -7.032 local terms energy: -844.577593 where: bonds (distance) C4'-P energy: -145.140 bonds (distance) P-C4' energy: -156.662 flat angles C4'-P-C4' energy: -179.582 flat angles P-C4'-P energy: -128.171 tors. eta vs tors. theta energy: -235.022 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2567.255315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.255315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.578462 (E_RNA) where: Base-Base interactions energy: -1749.407 where: short stacking energy: -740.512 Base-Backbone interact. energy: -3.700 local terms energy: -816.470727 where: bonds (distance) C4'-P energy: -139.785 bonds (distance) P-C4' energy: -151.207 flat angles C4'-P-C4' energy: -177.575 flat angles P-C4'-P energy: -124.721 tors. eta vs tors. theta energy: -223.182 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2418.357529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.357529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.307692 (E_RNA) where: Base-Base interactions energy: -1663.230 where: short stacking energy: -714.205 Base-Backbone interact. energy: -2.145 local terms energy: -756.932612 where: bonds (distance) C4'-P energy: -140.059 bonds (distance) P-C4' energy: -143.712 flat angles C4'-P-C4' energy: -161.573 flat angles P-C4'-P energy: -112.874 tors. eta vs tors. theta energy: -198.715 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -2255.460791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.460791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.470336 (E_RNA) where: Base-Base interactions energy: -1515.249 where: short stacking energy: -633.386 Base-Backbone interact. energy: -2.833 local terms energy: -741.388143 where: bonds (distance) C4'-P energy: -140.445 bonds (distance) P-C4' energy: -146.276 flat angles C4'-P-C4' energy: -163.825 flat angles P-C4'-P energy: -99.603 tors. eta vs tors. theta energy: -191.240 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2191.272345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.272345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.278101 (E_RNA) where: Base-Base interactions energy: -1521.892 where: short stacking energy: -667.821 Base-Backbone interact. energy: -2.150 local terms energy: -670.236524 where: bonds (distance) C4'-P energy: -129.799 bonds (distance) P-C4' energy: -134.092 flat angles C4'-P-C4' energy: -129.726 flat angles P-C4'-P energy: -96.602 tors. eta vs tors. theta energy: -180.017 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: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -2010.260557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.260557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.669599 (E_RNA) where: Base-Base interactions energy: -1352.598 where: short stacking energy: -569.502 Base-Backbone interact. energy: 0.217 local terms energy: -660.288528 where: bonds (distance) C4'-P energy: -125.756 bonds (distance) P-C4' energy: -130.065 flat angles C4'-P-C4' energy: -149.040 flat angles P-C4'-P energy: -95.493 tors. eta vs tors. theta energy: -159.935 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1877.058021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.058021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.357697 (E_RNA) where: Base-Base interactions energy: -1267.361 where: short stacking energy: -528.596 Base-Backbone interact. energy: -3.213 local terms energy: -611.783904 where: bonds (distance) C4'-P energy: -127.598 bonds (distance) P-C4' energy: -128.725 flat angles C4'-P-C4' energy: -137.328 flat angles P-C4'-P energy: -88.405 tors. eta vs tors. theta energy: -129.727 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1795.717188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.717188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.123778 (E_RNA) where: Base-Base interactions energy: -1218.370 where: short stacking energy: -519.105 Base-Backbone interact. energy: 2.360 local terms energy: -588.113578 where: bonds (distance) C4'-P energy: -118.347 bonds (distance) P-C4' energy: -127.540 flat angles C4'-P-C4' energy: -129.196 flat angles P-C4'-P energy: -87.315 tors. eta vs tors. theta energy: -125.715 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2921.673217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.673217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.685378 (E_RNA) where: Base-Base interactions energy: -2024.168 where: short stacking energy: -866.429 Base-Backbone interact. energy: -4.139 local terms energy: -895.377998 where: bonds (distance) C4'-P energy: -157.445 bonds (distance) P-C4' energy: -163.163 flat angles C4'-P-C4' energy: -184.682 flat angles P-C4'-P energy: -141.045 tors. eta vs tors. theta energy: -249.044 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2822.301770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.301770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.662745 (E_RNA) where: Base-Base interactions energy: -1960.194 where: short stacking energy: -830.902 Base-Backbone interact. energy: 2.575 local terms energy: -867.043549 where: bonds (distance) C4'-P energy: -170.712 bonds (distance) P-C4' energy: -159.880 flat angles C4'-P-C4' energy: -175.657 flat angles P-C4'-P energy: -115.467 tors. eta vs tors. theta energy: -245.328 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: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2725.128088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.128088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.907487 (E_RNA) where: Base-Base interactions energy: -1881.775 where: short stacking energy: -794.303 Base-Backbone interact. energy: -4.008 local terms energy: -841.124190 where: bonds (distance) C4'-P energy: -154.353 bonds (distance) P-C4' energy: -153.788 flat angles C4'-P-C4' energy: -179.324 flat angles P-C4'-P energy: -124.198 tors. eta vs tors. theta energy: -229.461 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: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2472.907343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.907343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.340926 (E_RNA) where: Base-Base interactions energy: -1709.046 where: short stacking energy: -709.508 Base-Backbone interact. energy: -0.260 local terms energy: -765.034592 where: bonds (distance) C4'-P energy: -130.621 bonds (distance) P-C4' energy: -153.851 flat angles C4'-P-C4' energy: -167.211 flat angles P-C4'-P energy: -120.089 tors. eta vs tors. theta energy: -193.263 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2455.662841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.662841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.435029 (E_RNA) where: Base-Base interactions energy: -1671.112 where: short stacking energy: -728.024 Base-Backbone interact. energy: -0.844 local terms energy: -786.479078 where: bonds (distance) C4'-P energy: -165.557 bonds (distance) P-C4' energy: -138.457 flat angles C4'-P-C4' energy: -157.079 flat angles P-C4'-P energy: -109.760 tors. eta vs tors. theta energy: -215.626 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -2309.110331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.110331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.185393 (E_RNA) where: Base-Base interactions energy: -1561.050 where: short stacking energy: -684.722 Base-Backbone interact. energy: -1.912 local terms energy: -748.223537 where: bonds (distance) C4'-P energy: -149.192 bonds (distance) P-C4' energy: -152.871 flat angles C4'-P-C4' energy: -159.708 flat angles P-C4'-P energy: -103.640 tors. eta vs tors. theta energy: -182.813 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2162.422349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.422349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.473309 (E_RNA) where: Base-Base interactions energy: -1474.844 where: short stacking energy: -616.286 Base-Backbone interact. energy: 1.663 local terms energy: -691.291777 where: bonds (distance) C4'-P energy: -118.284 bonds (distance) P-C4' energy: -147.955 flat angles C4'-P-C4' energy: -166.076 flat angles P-C4'-P energy: -102.787 tors. eta vs tors. theta energy: -156.190 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -2008.506330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.506330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.325669 (E_RNA) where: Base-Base interactions energy: -1366.767 where: short stacking energy: -574.728 Base-Backbone interact. energy: 3.735 local terms energy: -649.294009 where: bonds (distance) C4'-P energy: -120.867 bonds (distance) P-C4' energy: -109.676 flat angles C4'-P-C4' energy: -157.381 flat angles P-C4'-P energy: -112.956 tors. eta vs tors. theta energy: -148.414 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: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1974.054749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.054749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.868833 (E_RNA) where: Base-Base interactions energy: -1359.951 where: short stacking energy: -565.651 Base-Backbone interact. energy: -2.660 local terms energy: -614.257944 where: bonds (distance) C4'-P energy: -115.054 bonds (distance) P-C4' energy: -129.569 flat angles C4'-P-C4' energy: -138.166 flat angles P-C4'-P energy: -88.776 tors. eta vs tors. theta energy: -142.693 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1821.793164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.793164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.965445 (E_RNA) where: Base-Base interactions energy: -1269.478 where: short stacking energy: -524.893 Base-Backbone interact. energy: 3.211 local terms energy: -559.699144 where: bonds (distance) C4'-P energy: -121.211 bonds (distance) P-C4' energy: -112.127 flat angles C4'-P-C4' energy: -137.501 flat angles P-C4'-P energy: -76.695 tors. eta vs tors. theta energy: -112.166 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2951.700143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.700143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.660153 (E_RNA) where: Base-Base interactions energy: -2033.236 where: short stacking energy: -851.993 Base-Backbone interact. energy: -3.175 local terms energy: -916.248287 where: bonds (distance) C4'-P energy: -163.317 bonds (distance) P-C4' energy: -187.763 flat angles C4'-P-C4' energy: -187.533 flat angles P-C4'-P energy: -128.361 tors. eta vs tors. theta energy: -249.274 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2825.016428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2825.016428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.998133 (E_RNA) where: Base-Base interactions energy: -1954.122 where: short stacking energy: -825.763 Base-Backbone interact. energy: 8.502 local terms energy: -882.378986 where: bonds (distance) C4'-P energy: -157.959 bonds (distance) P-C4' energy: -167.100 flat angles C4'-P-C4' energy: -181.063 flat angles P-C4'-P energy: -124.156 tors. eta vs tors. theta energy: -252.101 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: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2770.902082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.902082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.883363 (E_RNA) where: Base-Base interactions energy: -1935.185 where: short stacking energy: -819.175 Base-Backbone interact. energy: -3.930 local terms energy: -833.768641 where: bonds (distance) C4'-P energy: -145.873 bonds (distance) P-C4' energy: -151.437 flat angles C4'-P-C4' energy: -183.112 flat angles P-C4'-P energy: -107.158 tors. eta vs tors. theta energy: -246.188 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2561.006664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.006664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.729340 (E_RNA) where: Base-Base interactions energy: -1766.855 where: short stacking energy: -763.644 Base-Backbone interact. energy: -2.278 local terms energy: -793.596971 where: bonds (distance) C4'-P energy: -142.847 bonds (distance) P-C4' energy: -138.692 flat angles C4'-P-C4' energy: -175.386 flat angles P-C4'-P energy: -105.353 tors. eta vs tors. theta energy: -231.318 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2420.334835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.334835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.550847 (E_RNA) where: Base-Base interactions energy: -1645.008 where: short stacking energy: -696.130 Base-Backbone interact. energy: -2.436 local terms energy: -776.107288 where: bonds (distance) C4'-P energy: -148.025 bonds (distance) P-C4' energy: -154.296 flat angles C4'-P-C4' energy: -165.847 flat angles P-C4'-P energy: -100.403 tors. eta vs tors. theta energy: -207.537 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: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2283.576255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.576255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.569739 (E_RNA) where: Base-Base interactions energy: -1549.108 where: short stacking energy: -661.278 Base-Backbone interact. energy: -0.712 local terms energy: -736.749990 where: bonds (distance) C4'-P energy: -152.678 bonds (distance) P-C4' energy: -144.798 flat angles C4'-P-C4' energy: -160.825 flat angles P-C4'-P energy: -108.913 tors. eta vs tors. theta energy: -169.535 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2189.246546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.246546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.796372 (E_RNA) where: Base-Base interactions energy: -1500.646 where: short stacking energy: -626.002 Base-Backbone interact. energy: -2.768 local terms energy: -689.382222 where: bonds (distance) C4'-P energy: -127.155 bonds (distance) P-C4' energy: -139.856 flat angles C4'-P-C4' energy: -153.725 flat angles P-C4'-P energy: -95.933 tors. eta vs tors. theta energy: -172.714 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -2034.014971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.014971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.820032 (E_RNA) where: Base-Base interactions energy: -1402.856 where: short stacking energy: -602.341 Base-Backbone interact. energy: 3.091 local terms energy: -637.055697 where: bonds (distance) C4'-P energy: -134.075 bonds (distance) P-C4' energy: -142.704 flat angles C4'-P-C4' energy: -136.978 flat angles P-C4'-P energy: -72.600 tors. eta vs tors. theta energy: -150.698 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1966.735026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.735026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.150755 (E_RNA) where: Base-Base interactions energy: -1325.641 where: short stacking energy: -557.377 Base-Backbone interact. energy: 2.349 local terms energy: -645.858759 where: bonds (distance) C4'-P energy: -126.619 bonds (distance) P-C4' energy: -131.869 flat angles C4'-P-C4' energy: -152.344 flat angles P-C4'-P energy: -88.117 tors. eta vs tors. theta energy: -146.909 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: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1866.317752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.317752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.581890 (E_RNA) where: Base-Base interactions energy: -1246.494 where: short stacking energy: -510.505 Base-Backbone interact. energy: -1.570 local terms energy: -621.517490 where: bonds (distance) C4'-P energy: -116.614 bonds (distance) P-C4' energy: -122.753 flat angles C4'-P-C4' energy: -158.928 flat angles P-C4'-P energy: -107.009 tors. eta vs tors. theta energy: -116.214 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: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2915.728802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.728802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.773752 (E_RNA) where: Base-Base interactions energy: -2015.510 where: short stacking energy: -839.357 Base-Backbone interact. energy: -0.994 local terms energy: -900.269636 where: bonds (distance) C4'-P energy: -173.838 bonds (distance) P-C4' energy: -169.163 flat angles C4'-P-C4' energy: -194.114 flat angles P-C4'-P energy: -126.809 tors. eta vs tors. theta energy: -236.346 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2837.355241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.355241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.781817 (E_RNA) where: Base-Base interactions energy: -1953.921 where: short stacking energy: -838.706 Base-Backbone interact. energy: 0.127 local terms energy: -885.988174 where: bonds (distance) C4'-P energy: -182.436 bonds (distance) P-C4' energy: -141.040 flat angles C4'-P-C4' energy: -188.995 flat angles P-C4'-P energy: -120.407 tors. eta vs tors. theta energy: -253.111 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2789.091487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.091487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.066370 (E_RNA) where: Base-Base interactions energy: -1919.574 where: short stacking energy: -803.449 Base-Backbone interact. energy: -1.311 local terms energy: -871.181176 where: bonds (distance) C4'-P energy: -165.648 bonds (distance) P-C4' energy: -162.391 flat angles C4'-P-C4' energy: -181.620 flat angles P-C4'-P energy: -122.603 tors. eta vs tors. theta energy: -238.919 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2522.970540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.970540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.882214 (E_RNA) where: Base-Base interactions energy: -1747.512 where: short stacking energy: -748.659 Base-Backbone interact. energy: -2.347 local terms energy: -775.023521 where: bonds (distance) C4'-P energy: -146.382 bonds (distance) P-C4' energy: -142.441 flat angles C4'-P-C4' energy: -169.205 flat angles P-C4'-P energy: -110.464 tors. eta vs tors. theta energy: -206.532 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: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2461.717205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.717205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.477577 (E_RNA) where: Base-Base interactions energy: -1691.120 where: short stacking energy: -709.888 Base-Backbone interact. energy: -3.806 local terms energy: -769.551570 where: bonds (distance) C4'-P energy: -147.867 bonds (distance) P-C4' energy: -151.748 flat angles C4'-P-C4' energy: -162.686 flat angles P-C4'-P energy: -110.486 tors. eta vs tors. theta energy: -196.766 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -2289.473936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.473936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.755554 (E_RNA) where: Base-Base interactions energy: -1546.582 where: short stacking energy: -671.398 Base-Backbone interact. energy: -2.140 local terms energy: -743.034071 where: bonds (distance) C4'-P energy: -159.033 bonds (distance) P-C4' energy: -146.473 flat angles C4'-P-C4' energy: -157.143 flat angles P-C4'-P energy: -93.870 tors. eta vs tors. theta energy: -186.515 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: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -2219.518991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.518991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.427500 (E_RNA) where: Base-Base interactions energy: -1508.671 where: short stacking energy: -634.778 Base-Backbone interact. energy: -1.807 local terms energy: -711.949803 where: bonds (distance) C4'-P energy: -139.709 bonds (distance) P-C4' energy: -138.803 flat angles C4'-P-C4' energy: -150.491 flat angles P-C4'-P energy: -91.046 tors. eta vs tors. theta energy: -191.901 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -2015.138710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.138710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.582278 (E_RNA) where: Base-Base interactions energy: -1379.129 where: short stacking energy: -566.813 Base-Backbone interact. energy: 3.145 local terms energy: -641.598223 where: bonds (distance) C4'-P energy: -125.984 bonds (distance) P-C4' energy: -129.446 flat angles C4'-P-C4' energy: -149.736 flat angles P-C4'-P energy: -90.312 tors. eta vs tors. theta energy: -146.120 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: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1933.599879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.599879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.854529 (E_RNA) where: Base-Base interactions energy: -1312.369 where: short stacking energy: -547.290 Base-Backbone interact. energy: -2.441 local terms energy: -623.044490 where: bonds (distance) C4'-P energy: -120.908 bonds (distance) P-C4' energy: -134.569 flat angles C4'-P-C4' energy: -157.084 flat angles P-C4'-P energy: -79.125 tors. eta vs tors. theta energy: -131.357 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1831.871905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.871905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.776875 (E_RNA) where: Base-Base interactions energy: -1253.626 where: short stacking energy: -499.411 Base-Backbone interact. energy: -1.508 local terms energy: -582.642872 where: bonds (distance) C4'-P energy: -136.991 bonds (distance) P-C4' energy: -118.725 flat angles C4'-P-C4' energy: -122.858 flat angles P-C4'-P energy: -89.486 tors. eta vs tors. theta energy: -114.583 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2944.323039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.323039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.364304 (E_RNA) where: Base-Base interactions energy: -2050.410 where: short stacking energy: -841.971 Base-Backbone interact. energy: -2.891 local terms energy: -892.063716 where: bonds (distance) C4'-P energy: -152.154 bonds (distance) P-C4' energy: -154.964 flat angles C4'-P-C4' energy: -197.116 flat angles P-C4'-P energy: -134.330 tors. eta vs tors. theta energy: -253.499 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2830.135299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.135299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.534252 (E_RNA) where: Base-Base interactions energy: -1961.997 where: short stacking energy: -822.137 Base-Backbone interact. energy: -2.325 local terms energy: -868.212259 where: bonds (distance) C4'-P energy: -146.764 bonds (distance) P-C4' energy: -162.464 flat angles C4'-P-C4' energy: -176.651 flat angles P-C4'-P energy: -126.363 tors. eta vs tors. theta energy: -255.971 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2696.380681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.380681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.906292 (E_RNA) where: Base-Base interactions energy: -1858.789 where: short stacking energy: -781.886 Base-Backbone interact. energy: -3.087 local terms energy: -837.030286 where: bonds (distance) C4'-P energy: -164.992 bonds (distance) P-C4' energy: -155.367 flat angles C4'-P-C4' energy: -171.925 flat angles P-C4'-P energy: -115.708 tors. eta vs tors. theta energy: -229.038 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2542.337269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.337269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.988139 (E_RNA) where: Base-Base interactions energy: -1750.931 where: short stacking energy: -707.691 Base-Backbone interact. energy: 0.004 local terms energy: -793.061306 where: bonds (distance) C4'-P energy: -157.394 bonds (distance) P-C4' energy: -141.971 flat angles C4'-P-C4' energy: -172.776 flat angles P-C4'-P energy: -123.377 tors. eta vs tors. theta energy: -197.542 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2469.522948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.522948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.038195 (E_RNA) where: Base-Base interactions energy: -1688.886 where: short stacking energy: -720.915 Base-Backbone interact. energy: -1.172 local terms energy: -780.980257 where: bonds (distance) C4'-P energy: -139.104 bonds (distance) P-C4' energy: -154.839 flat angles C4'-P-C4' energy: -162.866 flat angles P-C4'-P energy: -107.920 tors. eta vs tors. theta energy: -216.253 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -2262.529723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.529723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.934742 (E_RNA) where: Base-Base interactions energy: -1527.540 where: short stacking energy: -675.268 Base-Backbone interact. energy: 1.803 local terms energy: -740.197280 where: bonds (distance) C4'-P energy: -140.022 bonds (distance) P-C4' energy: -148.832 flat angles C4'-P-C4' energy: -152.871 flat angles P-C4'-P energy: -115.170 tors. eta vs tors. theta energy: -183.302 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: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -2228.176895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.176895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.246454 (E_RNA) where: Base-Base interactions energy: -1504.922 where: short stacking energy: -644.927 Base-Backbone interact. energy: 9.865 local terms energy: -736.190159 where: bonds (distance) C4'-P energy: -151.756 bonds (distance) P-C4' energy: -156.806 flat angles C4'-P-C4' energy: -144.604 flat angles P-C4'-P energy: -92.734 tors. eta vs tors. theta energy: -190.291 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -2026.575143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.575143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.766052 (E_RNA) where: Base-Base interactions energy: -1391.404 where: short stacking energy: -575.364 Base-Backbone interact. energy: -1.487 local terms energy: -635.874901 where: bonds (distance) C4'-P energy: -126.390 bonds (distance) P-C4' energy: -135.564 flat angles C4'-P-C4' energy: -138.554 flat angles P-C4'-P energy: -95.342 tors. eta vs tors. theta energy: -140.025 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1975.533604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.533604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.441089 (E_RNA) where: Base-Base interactions energy: -1359.728 where: short stacking energy: -564.689 Base-Backbone interact. energy: -3.842 local terms energy: -615.871243 where: bonds (distance) C4'-P energy: -126.576 bonds (distance) P-C4' energy: -124.259 flat angles C4'-P-C4' energy: -138.605 flat angles P-C4'-P energy: -83.570 tors. eta vs tors. theta energy: -142.861 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1808.763143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.763143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.589961 (E_RNA) where: Base-Base interactions energy: -1215.624 where: short stacking energy: -521.486 Base-Backbone interact. energy: 0.517 local terms energy: -601.483324 where: bonds (distance) C4'-P energy: -129.532 bonds (distance) P-C4' energy: -130.040 flat angles C4'-P-C4' energy: -140.740 flat angles P-C4'-P energy: -68.466 tors. eta vs tors. theta energy: -132.706 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. 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: -2910.280459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.280459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.291842 (E_RNA) where: Base-Base interactions energy: -2016.935 where: short stacking energy: -833.462 Base-Backbone interact. energy: 1.153 local terms energy: -895.509259 where: bonds (distance) C4'-P energy: -163.025 bonds (distance) P-C4' energy: -156.918 flat angles C4'-P-C4' energy: -179.324 flat angles P-C4'-P energy: -144.851 tors. eta vs tors. theta energy: -251.391 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2796.772340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.772340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.236274 (E_RNA) where: Base-Base interactions energy: -1919.328 where: short stacking energy: -833.537 Base-Backbone interact. energy: 0.655 local terms energy: -881.562851 where: bonds (distance) C4'-P energy: -164.685 bonds (distance) P-C4' energy: -160.313 flat angles C4'-P-C4' energy: -181.612 flat angles P-C4'-P energy: -119.920 tors. eta vs tors. theta energy: -255.033 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: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2713.538645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.538645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.159652 (E_RNA) where: Base-Base interactions energy: -1912.553 where: short stacking energy: -794.809 Base-Backbone interact. energy: -0.547 local terms energy: -803.059372 where: bonds (distance) C4'-P energy: -120.256 bonds (distance) P-C4' energy: -168.755 flat angles C4'-P-C4' energy: -179.817 flat angles P-C4'-P energy: -112.470 tors. eta vs tors. theta energy: -221.761 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: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2548.427083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.427083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.546584 (E_RNA) where: Base-Base interactions energy: -1717.675 where: short stacking energy: -739.726 Base-Backbone interact. energy: -0.865 local terms energy: -832.006572 where: bonds (distance) C4'-P energy: -158.753 bonds (distance) P-C4' energy: -147.416 flat angles C4'-P-C4' energy: -185.992 flat angles P-C4'-P energy: -122.310 tors. eta vs tors. theta energy: -217.535 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2453.835409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.835409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.709451 (E_RNA) where: Base-Base interactions energy: -1673.833 where: short stacking energy: -693.046 Base-Backbone interact. energy: -2.852 local terms energy: -779.024804 where: bonds (distance) C4'-P energy: -139.793 bonds (distance) P-C4' energy: -158.624 flat angles C4'-P-C4' energy: -168.158 flat angles P-C4'-P energy: -101.126 tors. eta vs tors. theta energy: -211.323 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: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2255.524540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.524540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.730453 (E_RNA) where: Base-Base interactions energy: -1531.327 where: short stacking energy: -632.150 Base-Backbone interact. energy: 5.650 local terms energy: -732.053302 where: bonds (distance) C4'-P energy: -148.940 bonds (distance) P-C4' energy: -142.774 flat angles C4'-P-C4' energy: -166.560 flat angles P-C4'-P energy: -95.613 tors. eta vs tors. theta energy: -178.166 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -2209.529988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.529988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.087209 (E_RNA) where: Base-Base interactions energy: -1489.939 where: short stacking energy: -651.274 Base-Backbone interact. energy: 3.587 local terms energy: -725.734591 where: bonds (distance) C4'-P energy: -139.665 bonds (distance) P-C4' energy: -141.867 flat angles C4'-P-C4' energy: -162.249 flat angles P-C4'-P energy: -97.508 tors. eta vs tors. theta energy: -184.446 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -2054.389674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.389674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.105977 (E_RNA) where: Base-Base interactions energy: -1396.360 where: short stacking energy: -581.783 Base-Backbone interact. energy: -4.408 local terms energy: -655.337916 where: bonds (distance) C4'-P energy: -114.935 bonds (distance) P-C4' energy: -137.775 flat angles C4'-P-C4' energy: -139.380 flat angles P-C4'-P energy: -89.886 tors. eta vs tors. theta energy: -173.362 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1919.567498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.567498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.017259 (E_RNA) where: Base-Base interactions energy: -1311.244 where: short stacking energy: -548.343 Base-Backbone interact. energy: -1.129 local terms energy: -611.644168 where: bonds (distance) C4'-P energy: -112.472 bonds (distance) P-C4' energy: -128.802 flat angles C4'-P-C4' energy: -132.413 flat angles P-C4'-P energy: -97.098 tors. eta vs tors. theta energy: -140.860 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1794.660835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.660835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.606524 (E_RNA) where: Base-Base interactions energy: -1193.008 where: short stacking energy: -494.170 Base-Backbone interact. energy: 0.257 local terms energy: -607.855817 where: bonds (distance) C4'-P energy: -126.097 bonds (distance) P-C4' energy: -134.143 flat angles C4'-P-C4' energy: -149.776 flat angles P-C4'-P energy: -90.423 tors. eta vs tors. theta energy: -107.417 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: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2952.105708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.105708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.056815 (E_RNA) where: Base-Base interactions energy: -2052.232 where: short stacking energy: -851.493 Base-Backbone interact. energy: 0.562 local terms energy: -901.386804 where: bonds (distance) C4'-P energy: -164.762 bonds (distance) P-C4' energy: -159.041 flat angles C4'-P-C4' energy: -192.400 flat angles P-C4'-P energy: -136.154 tors. eta vs tors. theta energy: -249.029 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2813.743884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.743884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.203059 (E_RNA) where: Base-Base interactions energy: -1931.407 where: short stacking energy: -817.295 Base-Backbone interact. energy: -0.836 local terms energy: -883.960730 where: bonds (distance) C4'-P energy: -158.707 bonds (distance) P-C4' energy: -158.204 flat angles C4'-P-C4' energy: -193.771 flat angles P-C4'-P energy: -122.624 tors. eta vs tors. theta energy: -250.655 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2730.357820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.357820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.962373 (E_RNA) where: Base-Base interactions energy: -1868.277 where: short stacking energy: -781.354 Base-Backbone interact. energy: -2.975 local terms energy: -862.710394 where: bonds (distance) C4'-P energy: -165.238 bonds (distance) P-C4' energy: -157.847 flat angles C4'-P-C4' energy: -177.463 flat angles P-C4'-P energy: -120.728 tors. eta vs tors. theta energy: -241.435 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2541.459826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.459826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.458181 (E_RNA) where: Base-Base interactions energy: -1782.677 where: short stacking energy: -747.362 Base-Backbone interact. energy: 0.975 local terms energy: -761.756654 where: bonds (distance) C4'-P energy: -150.999 bonds (distance) P-C4' energy: -130.190 flat angles C4'-P-C4' energy: -173.756 flat angles P-C4'-P energy: -103.652 tors. eta vs tors. theta energy: -203.159 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2442.377089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.377089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.840577 (E_RNA) where: Base-Base interactions energy: -1658.513 where: short stacking energy: -706.303 Base-Backbone interact. energy: -2.609 local terms energy: -782.718558 where: bonds (distance) C4'-P energy: -145.347 bonds (distance) P-C4' energy: -149.101 flat angles C4'-P-C4' energy: -171.184 flat angles P-C4'-P energy: -98.185 tors. eta vs tors. theta energy: -218.902 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -2296.309839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.309839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.742647 (E_RNA) where: Base-Base interactions energy: -1580.522 where: short stacking energy: -650.707 Base-Backbone interact. energy: -1.070 local terms energy: -717.150075 where: bonds (distance) C4'-P energy: -127.654 bonds (distance) P-C4' energy: -149.121 flat angles C4'-P-C4' energy: -157.808 flat angles P-C4'-P energy: -108.120 tors. eta vs tors. theta energy: -174.447 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -2188.634296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.634296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.133016 (E_RNA) where: Base-Base interactions energy: -1478.618 where: short stacking energy: -632.795 Base-Backbone interact. energy: 0.586 local terms energy: -713.101517 where: bonds (distance) C4'-P energy: -139.714 bonds (distance) P-C4' energy: -155.588 flat angles C4'-P-C4' energy: -147.822 flat angles P-C4'-P energy: -89.849 tors. eta vs tors. theta energy: -180.129 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -2018.669758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.669758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.848668 (E_RNA) where: Base-Base interactions energy: -1407.280 where: short stacking energy: -627.709 Base-Backbone interact. energy: 3.541 local terms energy: -617.109305 where: bonds (distance) C4'-P energy: -102.777 bonds (distance) P-C4' energy: -124.650 flat angles C4'-P-C4' energy: -134.506 flat angles P-C4'-P energy: -93.868 tors. eta vs tors. theta energy: -161.308 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1960.750390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.750390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.250266 (E_RNA) where: Base-Base interactions energy: -1351.522 where: short stacking energy: -525.450 Base-Backbone interact. energy: 4.555 local terms energy: -616.283643 where: bonds (distance) C4'-P energy: -117.115 bonds (distance) P-C4' energy: -146.033 flat angles C4'-P-C4' energy: -151.747 flat angles P-C4'-P energy: -77.726 tors. eta vs tors. theta energy: -123.662 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1828.841725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.841725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.364432 (E_RNA) where: Base-Base interactions energy: -1249.075 where: short stacking energy: -526.336 Base-Backbone interact. energy: -1.537 local terms energy: -580.752410 where: bonds (distance) C4'-P energy: -115.796 bonds (distance) P-C4' energy: -122.236 flat angles C4'-P-C4' energy: -139.448 flat angles P-C4'-P energy: -91.166 tors. eta vs tors. theta energy: -112.107 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2921.779066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.779066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.982129 (E_RNA) where: Base-Base interactions energy: -2028.094 where: short stacking energy: -825.159 Base-Backbone interact. energy: -1.448 local terms energy: -893.439717 where: bonds (distance) C4'-P energy: -155.111 bonds (distance) P-C4' energy: -184.457 flat angles C4'-P-C4' energy: -175.348 flat angles P-C4'-P energy: -130.901 tors. eta vs tors. theta energy: -247.622 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2814.489230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.489230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.099889 (E_RNA) where: Base-Base interactions energy: -1942.935 where: short stacking energy: -821.329 Base-Backbone interact. energy: 2.266 local terms energy: -876.430582 where: bonds (distance) C4'-P energy: -168.972 bonds (distance) P-C4' energy: -159.211 flat angles C4'-P-C4' energy: -180.038 flat angles P-C4'-P energy: -119.165 tors. eta vs tors. theta energy: -249.044 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: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2716.123432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.123432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.113234 (E_RNA) where: Base-Base interactions energy: -1888.267 where: short stacking energy: -783.512 Base-Backbone interact. energy: -1.977 local terms energy: -827.869342 where: bonds (distance) C4'-P energy: -146.492 bonds (distance) P-C4' energy: -150.837 flat angles C4'-P-C4' energy: -179.874 flat angles P-C4'-P energy: -118.837 tors. eta vs tors. theta energy: -231.829 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: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2520.155422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.155422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.649120 (E_RNA) where: Base-Base interactions energy: -1731.479 where: short stacking energy: -737.588 Base-Backbone interact. energy: 6.865 local terms energy: -797.035432 where: bonds (distance) C4'-P energy: -151.175 bonds (distance) P-C4' energy: -141.674 flat angles C4'-P-C4' energy: -168.002 flat angles P-C4'-P energy: -122.555 tors. eta vs tors. theta energy: -213.629 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2445.750553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.750553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.431013 (E_RNA) where: Base-Base interactions energy: -1672.730 where: short stacking energy: -715.759 Base-Backbone interact. energy: -1.700 local terms energy: -773.001311 where: bonds (distance) C4'-P energy: -141.805 bonds (distance) P-C4' energy: -148.825 flat angles C4'-P-C4' energy: -164.944 flat angles P-C4'-P energy: -109.844 tors. eta vs tors. theta energy: -207.583 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -2316.391920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.391920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.208068 (E_RNA) where: Base-Base interactions energy: -1591.486 where: short stacking energy: -659.141 Base-Backbone interact. energy: -3.300 local terms energy: -723.422427 where: bonds (distance) C4'-P energy: -128.049 bonds (distance) P-C4' energy: -144.581 flat angles C4'-P-C4' energy: -161.814 flat angles P-C4'-P energy: -110.562 tors. eta vs tors. theta energy: -178.416 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -2193.672808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.672808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.563885 (E_RNA) where: Base-Base interactions energy: -1513.361 where: short stacking energy: -642.081 Base-Backbone interact. energy: -2.447 local terms energy: -679.755699 where: bonds (distance) C4'-P energy: -116.622 bonds (distance) P-C4' energy: -135.967 flat angles C4'-P-C4' energy: -143.776 flat angles P-C4'-P energy: -111.900 tors. eta vs tors. theta energy: -171.491 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: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -2039.722141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.722141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.114515 (E_RNA) where: Base-Base interactions energy: -1408.759 where: short stacking energy: -567.958 Base-Backbone interact. energy: -1.955 local terms energy: -632.399891 where: bonds (distance) C4'-P energy: -121.093 bonds (distance) P-C4' energy: -124.487 flat angles C4'-P-C4' energy: -155.092 flat angles P-C4'-P energy: -82.421 tors. eta vs tors. theta energy: -149.307 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: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1944.695663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.695663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.049180 (E_RNA) where: Base-Base interactions energy: -1294.586 where: short stacking energy: -559.546 Base-Backbone interact. energy: -2.983 local terms energy: -652.479661 where: bonds (distance) C4'-P energy: -143.340 bonds (distance) P-C4' energy: -129.224 flat angles C4'-P-C4' energy: -137.939 flat angles P-C4'-P energy: -90.337 tors. eta vs tors. theta energy: -151.640 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1842.583837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.583837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.099637 (E_RNA) where: Base-Base interactions energy: -1231.258 where: short stacking energy: -508.590 Base-Backbone interact. energy: 0.777 local terms energy: -614.618671 where: bonds (distance) C4'-P energy: -136.185 bonds (distance) P-C4' energy: -134.744 flat angles C4'-P-C4' energy: -148.854 flat angles P-C4'-P energy: -72.315 tors. eta vs tors. theta energy: -122.521 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2907.896308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.896308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.644516 (E_RNA) where: Base-Base interactions energy: -2028.814 where: short stacking energy: -818.978 Base-Backbone interact. energy: -4.558 local terms energy: -875.272096 where: bonds (distance) C4'-P energy: -147.891 bonds (distance) P-C4' energy: -169.443 flat angles C4'-P-C4' energy: -190.110 flat angles P-C4'-P energy: -126.821 tors. eta vs tors. theta energy: -241.007 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2849.405273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.405273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.984587 (E_RNA) where: Base-Base interactions energy: -1970.513 where: short stacking energy: -841.207 Base-Backbone interact. energy: 9.294 local terms energy: -890.765621 where: bonds (distance) C4'-P energy: -153.351 bonds (distance) P-C4' energy: -172.953 flat angles C4'-P-C4' energy: -185.716 flat angles P-C4'-P energy: -119.024 tors. eta vs tors. theta energy: -259.721 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2713.782310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.782310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.715392 (E_RNA) where: Base-Base interactions energy: -1885.169 where: short stacking energy: -764.924 Base-Backbone interact. energy: -0.542 local terms energy: -830.004732 where: bonds (distance) C4'-P energy: -159.573 bonds (distance) P-C4' energy: -157.835 flat angles C4'-P-C4' energy: -176.255 flat angles P-C4'-P energy: -109.404 tors. eta vs tors. theta energy: -226.937 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2548.101042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.101042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.113143 (E_RNA) where: Base-Base interactions energy: -1766.593 where: short stacking energy: -756.134 Base-Backbone interact. energy: -4.458 local terms energy: -780.061810 where: bonds (distance) C4'-P energy: -138.274 bonds (distance) P-C4' energy: -147.300 flat angles C4'-P-C4' energy: -184.155 flat angles P-C4'-P energy: -101.438 tors. eta vs tors. theta energy: -208.895 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2438.344449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.344449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.981066 (E_RNA) where: Base-Base interactions energy: -1680.727 where: short stacking energy: -712.982 Base-Backbone interact. energy: -1.870 local terms energy: -757.383865 where: bonds (distance) C4'-P energy: -144.532 bonds (distance) P-C4' energy: -140.783 flat angles C4'-P-C4' energy: -174.631 flat angles P-C4'-P energy: -99.740 tors. eta vs tors. theta energy: -197.697 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2297.599579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.599579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.702971 (E_RNA) where: Base-Base interactions energy: -1555.223 where: short stacking energy: -656.478 Base-Backbone interact. energy: -2.040 local terms energy: -742.440834 where: bonds (distance) C4'-P energy: -153.666 bonds (distance) P-C4' energy: -137.785 flat angles C4'-P-C4' energy: -154.847 flat angles P-C4'-P energy: -101.872 tors. eta vs tors. theta energy: -194.271 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: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -2123.028344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.028344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.520268 (E_RNA) where: Base-Base interactions energy: -1428.241 where: short stacking energy: -600.090 Base-Backbone interact. energy: -1.794 local terms energy: -695.485615 where: bonds (distance) C4'-P energy: -131.041 bonds (distance) P-C4' energy: -155.111 flat angles C4'-P-C4' energy: -146.133 flat angles P-C4'-P energy: -95.914 tors. eta vs tors. theta energy: -167.286 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1998.716714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.716714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.628753 (E_RNA) where: Base-Base interactions energy: -1362.684 where: short stacking energy: -569.126 Base-Backbone interact. energy: -3.211 local terms energy: -635.733661 where: bonds (distance) C4'-P energy: -123.794 bonds (distance) P-C4' energy: -131.128 flat angles C4'-P-C4' energy: -147.149 flat angles P-C4'-P energy: -96.365 tors. eta vs tors. theta energy: -137.297 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1908.938971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.938971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.300233 (E_RNA) where: Base-Base interactions energy: -1316.745 where: short stacking energy: -526.706 Base-Backbone interact. energy: -0.527 local terms energy: -595.027423 where: bonds (distance) C4'-P energy: -132.630 bonds (distance) P-C4' energy: -147.277 flat angles C4'-P-C4' energy: -130.212 flat angles P-C4'-P energy: -65.581 tors. eta vs tors. theta energy: -119.327 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: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1881.591329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.591329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.958151 (E_RNA) where: Base-Base interactions energy: -1306.579 where: short stacking energy: -544.532 Base-Backbone interact. energy: 0.129 local terms energy: -576.508076 where: bonds (distance) C4'-P energy: -118.540 bonds (distance) P-C4' energy: -118.528 flat angles C4'-P-C4' energy: -131.240 flat angles P-C4'-P energy: -81.751 tors. eta vs tors. theta energy: -126.449 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2887.398949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.398949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.475692 (E_RNA) where: Base-Base interactions energy: -2014.317 where: short stacking energy: -830.821 Base-Backbone interact. energy: -0.251 local terms energy: -873.907990 where: bonds (distance) C4'-P energy: -173.401 bonds (distance) P-C4' energy: -153.200 flat angles C4'-P-C4' energy: -187.876 flat angles P-C4'-P energy: -123.707 tors. eta vs tors. theta energy: -235.724 Dist. restrs. and SS energy: 1.077 (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: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2841.573452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.573452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.809217 (E_RNA) where: Base-Base interactions energy: -1956.922 where: short stacking energy: -836.207 Base-Backbone interact. energy: 0.399 local terms energy: -888.286228 where: bonds (distance) C4'-P energy: -159.033 bonds (distance) P-C4' energy: -159.640 flat angles C4'-P-C4' energy: -193.271 flat angles P-C4'-P energy: -121.922 tors. eta vs tors. theta energy: -254.420 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2759.388288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.388288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.249797 (E_RNA) where: Base-Base interactions energy: -1932.299 where: short stacking energy: -787.238 Base-Backbone interact. energy: 1.322 local terms energy: -830.272319 where: bonds (distance) C4'-P energy: -151.703 bonds (distance) P-C4' energy: -139.647 flat angles C4'-P-C4' energy: -183.528 flat angles P-C4'-P energy: -120.332 tors. eta vs tors. theta energy: -235.063 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2533.389732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.389732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.082253 (E_RNA) where: Base-Base interactions energy: -1739.668 where: short stacking energy: -749.918 Base-Backbone interact. energy: 0.882 local terms energy: -796.295829 where: bonds (distance) C4'-P energy: -147.520 bonds (distance) P-C4' energy: -154.215 flat angles C4'-P-C4' energy: -177.045 flat angles P-C4'-P energy: -109.042 tors. eta vs tors. theta energy: -208.473 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2410.450568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.450568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.835247 (E_RNA) where: Base-Base interactions energy: -1661.450 where: short stacking energy: -726.928 Base-Backbone interact. energy: 7.009 local terms energy: -758.393364 where: bonds (distance) C4'-P energy: -127.739 bonds (distance) P-C4' energy: -148.695 flat angles C4'-P-C4' energy: -159.934 flat angles P-C4'-P energy: -107.983 tors. eta vs tors. theta energy: -214.043 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2301.231944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.231944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.029980 (E_RNA) where: Base-Base interactions energy: -1556.942 where: short stacking energy: -638.869 Base-Backbone interact. energy: -2.409 local terms energy: -743.679297 where: bonds (distance) C4'-P energy: -148.529 bonds (distance) P-C4' energy: -131.522 flat angles C4'-P-C4' energy: -170.663 flat angles P-C4'-P energy: -99.781 tors. eta vs tors. theta energy: -193.184 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -2160.898621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.898621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.844085 (E_RNA) where: Base-Base interactions energy: -1490.701 where: short stacking energy: -608.024 Base-Backbone interact. energy: -0.172 local terms energy: -672.970927 where: bonds (distance) C4'-P energy: -125.377 bonds (distance) P-C4' energy: -132.251 flat angles C4'-P-C4' energy: -150.585 flat angles P-C4'-P energy: -101.226 tors. eta vs tors. theta energy: -163.532 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -2021.775103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.775103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.582050 (E_RNA) where: Base-Base interactions energy: -1364.480 where: short stacking energy: -593.816 Base-Backbone interact. energy: -3.141 local terms energy: -658.960672 where: bonds (distance) C4'-P energy: -126.108 bonds (distance) P-C4' energy: -142.963 flat angles C4'-P-C4' energy: -144.352 flat angles P-C4'-P energy: -93.005 tors. eta vs tors. theta energy: -152.532 Dist. restrs. and SS energy: 4.807 (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: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1919.882192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.882192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.136339 (E_RNA) where: Base-Base interactions energy: -1307.113 where: short stacking energy: -530.344 Base-Backbone interact. energy: 1.267 local terms energy: -617.289895 where: bonds (distance) C4'-P energy: -134.617 bonds (distance) P-C4' energy: -121.302 flat angles C4'-P-C4' energy: -135.109 flat angles P-C4'-P energy: -85.161 tors. eta vs tors. theta energy: -141.101 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1856.276683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.276683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.845956 (E_RNA) where: Base-Base interactions energy: -1294.874 where: short stacking energy: -556.987 Base-Backbone interact. energy: 5.657 local terms energy: -570.628705 where: bonds (distance) C4'-P energy: -113.888 bonds (distance) P-C4' energy: -107.686 flat angles C4'-P-C4' energy: -145.730 flat angles P-C4'-P energy: -68.007 tors. eta vs tors. theta energy: -135.318 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: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2916.001167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.001167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.963424 (E_RNA) where: Base-Base interactions energy: -2029.411 where: short stacking energy: -846.689 Base-Backbone interact. energy: -2.803 local terms energy: -884.749473 where: bonds (distance) C4'-P energy: -154.563 bonds (distance) P-C4' energy: -157.441 flat angles C4'-P-C4' energy: -193.322 flat angles P-C4'-P energy: -137.925 tors. eta vs tors. theta energy: -241.499 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2839.644930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.644930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.449508 (E_RNA) where: Base-Base interactions energy: -1943.026 where: short stacking energy: -821.829 Base-Backbone interact. energy: -3.002 local terms energy: -895.421253 where: bonds (distance) C4'-P energy: -159.137 bonds (distance) P-C4' energy: -177.339 flat angles C4'-P-C4' energy: -187.384 flat angles P-C4'-P energy: -124.738 tors. eta vs tors. theta energy: -246.823 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2774.385262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.385262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.941310 (E_RNA) where: Base-Base interactions energy: -1950.672 where: short stacking energy: -798.543 Base-Backbone interact. energy: -1.251 local terms energy: -824.017494 where: bonds (distance) C4'-P energy: -153.593 bonds (distance) P-C4' energy: -159.707 flat angles C4'-P-C4' energy: -162.926 flat angles P-C4'-P energy: -110.838 tors. eta vs tors. theta energy: -236.954 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2526.593056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.593056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.515054 (E_RNA) where: Base-Base interactions energy: -1760.758 where: short stacking energy: -732.700 Base-Backbone interact. energy: -1.704 local terms energy: -766.053403 where: bonds (distance) C4'-P energy: -139.770 bonds (distance) P-C4' energy: -137.286 flat angles C4'-P-C4' energy: -168.591 flat angles P-C4'-P energy: -103.005 tors. eta vs tors. theta energy: -217.402 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2413.762268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.762268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.936817 (E_RNA) where: Base-Base interactions energy: -1668.966 where: short stacking energy: -713.122 Base-Backbone interact. energy: 1.553 local terms energy: -748.523806 where: bonds (distance) C4'-P energy: -144.825 bonds (distance) P-C4' energy: -140.703 flat angles C4'-P-C4' energy: -158.343 flat angles P-C4'-P energy: -110.029 tors. eta vs tors. theta energy: -194.624 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2254.285323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.285323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.655940 (E_RNA) where: Base-Base interactions energy: -1546.736 where: short stacking energy: -667.549 Base-Backbone interact. energy: -1.761 local terms energy: -709.158592 where: bonds (distance) C4'-P energy: -137.725 bonds (distance) P-C4' energy: -123.217 flat angles C4'-P-C4' energy: -170.595 flat angles P-C4'-P energy: -102.520 tors. eta vs tors. theta energy: -175.103 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: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -2149.450534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.450534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.174564 (E_RNA) where: Base-Base interactions energy: -1465.067 where: short stacking energy: -626.861 Base-Backbone interact. energy: 1.214 local terms energy: -688.321608 where: bonds (distance) C4'-P energy: -137.072 bonds (distance) P-C4' energy: -145.169 flat angles C4'-P-C4' energy: -127.514 flat angles P-C4'-P energy: -100.515 tors. eta vs tors. theta energy: -178.052 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1959.435095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.435095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.881668 (E_RNA) where: Base-Base interactions energy: -1321.395 where: short stacking energy: -567.013 Base-Backbone interact. energy: 3.047 local terms energy: -643.533794 where: bonds (distance) C4'-P energy: -146.730 bonds (distance) P-C4' energy: -134.810 flat angles C4'-P-C4' energy: -133.680 flat angles P-C4'-P energy: -97.500 tors. eta vs tors. theta energy: -130.815 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: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1912.501309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.501309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.743580 (E_RNA) where: Base-Base interactions energy: -1269.370 where: short stacking energy: -529.761 Base-Backbone interact. energy: -2.831 local terms energy: -644.542919 where: bonds (distance) C4'-P energy: -127.731 bonds (distance) P-C4' energy: -152.445 flat angles C4'-P-C4' energy: -150.385 flat angles P-C4'-P energy: -90.159 tors. eta vs tors. theta energy: -123.823 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: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1843.377820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.377820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.889395 (E_RNA) where: Base-Base interactions energy: -1249.496 where: short stacking energy: -519.298 Base-Backbone interact. energy: -2.070 local terms energy: -598.322702 where: bonds (distance) C4'-P energy: -120.382 bonds (distance) P-C4' energy: -125.792 flat angles C4'-P-C4' energy: -142.572 flat angles P-C4'-P energy: -85.586 tors. eta vs tors. theta energy: -123.992 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: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2904.314497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.314497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.535432 (E_RNA) where: Base-Base interactions energy: -2019.771 where: short stacking energy: -832.149 Base-Backbone interact. energy: -2.583 local terms energy: -883.181477 where: bonds (distance) C4'-P energy: -156.649 bonds (distance) P-C4' energy: -149.722 flat angles C4'-P-C4' energy: -194.418 flat angles P-C4'-P energy: -145.338 tors. eta vs tors. theta energy: -237.054 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2819.229524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.229524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.877912 (E_RNA) where: Base-Base interactions energy: -1950.661 where: short stacking energy: -819.727 Base-Backbone interact. energy: -2.137 local terms energy: -869.079072 where: bonds (distance) C4'-P energy: -150.389 bonds (distance) P-C4' energy: -159.136 flat angles C4'-P-C4' energy: -191.443 flat angles P-C4'-P energy: -124.650 tors. eta vs tors. theta energy: -243.461 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: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2769.989692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.989692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.162486 (E_RNA) where: Base-Base interactions energy: -1911.333 where: short stacking energy: -774.821 Base-Backbone interact. energy: -4.501 local terms energy: -855.328983 where: bonds (distance) C4'-P energy: -155.841 bonds (distance) P-C4' energy: -167.023 flat angles C4'-P-C4' energy: -173.404 flat angles P-C4'-P energy: -120.960 tors. eta vs tors. theta energy: -238.101 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2560.655933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.655933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.946151 (E_RNA) where: Base-Base interactions energy: -1772.982 where: short stacking energy: -733.583 Base-Backbone interact. energy: -2.832 local terms energy: -787.131996 where: bonds (distance) C4'-P energy: -145.314 bonds (distance) P-C4' energy: -145.510 flat angles C4'-P-C4' energy: -173.912 flat angles P-C4'-P energy: -113.657 tors. eta vs tors. theta energy: -208.740 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2399.163939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.163939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.640467 (E_RNA) where: Base-Base interactions energy: -1639.647 where: short stacking energy: -678.609 Base-Backbone interact. energy: 0.480 local terms energy: -762.474034 where: bonds (distance) C4'-P energy: -142.459 bonds (distance) P-C4' energy: -161.048 flat angles C4'-P-C4' energy: -163.471 flat angles P-C4'-P energy: -107.760 tors. eta vs tors. theta energy: -187.735 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2253.662749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.662749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.902424 (E_RNA) where: Base-Base interactions energy: -1516.113 where: short stacking energy: -631.052 Base-Backbone interact. energy: -1.182 local terms energy: -737.607607 where: bonds (distance) C4'-P energy: -146.875 bonds (distance) P-C4' energy: -132.039 flat angles C4'-P-C4' energy: -155.257 flat angles P-C4'-P energy: -119.505 tors. eta vs tors. theta energy: -183.932 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: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -2169.941062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.941062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.506471 (E_RNA) where: Base-Base interactions energy: -1463.762 where: short stacking energy: -600.863 Base-Backbone interact. energy: -2.520 local terms energy: -706.224019 where: bonds (distance) C4'-P energy: -134.104 bonds (distance) P-C4' energy: -161.868 flat angles C4'-P-C4' energy: -159.769 flat angles P-C4'-P energy: -85.327 tors. eta vs tors. theta energy: -165.156 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: 343 Temperature: 1.250000 Total energy: -1975.194855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.194855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.371932 (E_RNA) where: Base-Base interactions energy: -1333.873 where: short stacking energy: -556.252 Base-Backbone interact. energy: 1.344 local terms energy: -645.842024 where: bonds (distance) C4'-P energy: -135.579 bonds (distance) P-C4' energy: -129.332 flat angles C4'-P-C4' energy: -149.745 flat angles P-C4'-P energy: -93.227 tors. eta vs tors. theta energy: -137.959 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1915.385346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.385346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.029795 (E_RNA) where: Base-Base interactions energy: -1321.992 where: short stacking energy: -545.057 Base-Backbone interact. energy: -1.130 local terms energy: -594.907518 where: bonds (distance) C4'-P energy: -123.395 bonds (distance) P-C4' energy: -133.488 flat angles C4'-P-C4' energy: -121.246 flat angles P-C4'-P energy: -81.312 tors. eta vs tors. theta energy: -135.467 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1829.575137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.575137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.232700 (E_RNA) where: Base-Base interactions energy: -1236.781 where: short stacking energy: -506.235 Base-Backbone interact. energy: -1.329 local terms energy: -599.122532 where: bonds (distance) C4'-P energy: -124.496 bonds (distance) P-C4' energy: -140.254 flat angles C4'-P-C4' energy: -113.940 flat angles P-C4'-P energy: -83.428 tors. eta vs tors. theta energy: -137.005 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2856.599500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2856.599500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.319105 (E_RNA) where: Base-Base interactions energy: -1989.721 where: short stacking energy: -815.931 Base-Backbone interact. energy: -1.283 local terms energy: -867.315097 where: bonds (distance) C4'-P energy: -163.568 bonds (distance) P-C4' energy: -158.617 flat angles C4'-P-C4' energy: -185.370 flat angles P-C4'-P energy: -130.314 tors. eta vs tors. theta energy: -229.446 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2845.287057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.287057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.056624 (E_RNA) where: Base-Base interactions energy: -1949.706 where: short stacking energy: -813.249 Base-Backbone interact. energy: -2.033 local terms energy: -896.316982 where: bonds (distance) C4'-P energy: -162.045 bonds (distance) P-C4' energy: -159.478 flat angles C4'-P-C4' energy: -186.232 flat angles P-C4'-P energy: -132.587 tors. eta vs tors. theta energy: -255.975 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2734.490286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.490286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.241865 (E_RNA) where: Base-Base interactions energy: -1907.271 where: short stacking energy: -798.348 Base-Backbone interact. energy: -3.947 local terms energy: -825.023231 where: bonds (distance) C4'-P energy: -154.781 bonds (distance) P-C4' energy: -153.107 flat angles C4'-P-C4' energy: -164.437 flat angles P-C4'-P energy: -118.358 tors. eta vs tors. theta energy: -234.340 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2542.416136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.416136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.341431 (E_RNA) where: Base-Base interactions energy: -1754.400 where: short stacking energy: -716.775 Base-Backbone interact. energy: 3.510 local terms energy: -793.451780 where: bonds (distance) C4'-P energy: -162.589 bonds (distance) P-C4' energy: -170.320 flat angles C4'-P-C4' energy: -160.059 flat angles P-C4'-P energy: -100.004 tors. eta vs tors. theta energy: -200.479 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2419.332761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.332761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.514755 (E_RNA) where: Base-Base interactions energy: -1656.924 where: short stacking energy: -701.766 Base-Backbone interact. energy: 10.015 local terms energy: -773.605319 where: bonds (distance) C4'-P energy: -139.330 bonds (distance) P-C4' energy: -169.939 flat angles C4'-P-C4' energy: -162.300 flat angles P-C4'-P energy: -105.943 tors. eta vs tors. theta energy: -196.092 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2270.728220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.728220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.297513 (E_RNA) where: Base-Base interactions energy: -1521.618 where: short stacking energy: -625.922 Base-Backbone interact. energy: 3.039 local terms energy: -754.718550 where: bonds (distance) C4'-P energy: -129.739 bonds (distance) P-C4' energy: -142.471 flat angles C4'-P-C4' energy: -173.521 flat angles P-C4'-P energy: -108.725 tors. eta vs tors. theta energy: -200.263 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2165.045977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.045977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.376809 (E_RNA) where: Base-Base interactions energy: -1442.114 where: short stacking energy: -593.647 Base-Backbone interact. energy: -3.853 local terms energy: -724.409299 where: bonds (distance) C4'-P energy: -151.384 bonds (distance) P-C4' energy: -127.632 flat angles C4'-P-C4' energy: -162.062 flat angles P-C4'-P energy: -115.117 tors. eta vs tors. theta energy: -168.214 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -2017.423554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.423554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.705346 (E_RNA) where: Base-Base interactions energy: -1333.814 where: short stacking energy: -553.839 Base-Backbone interact. energy: 3.235 local terms energy: -691.126381 where: bonds (distance) C4'-P energy: -142.281 bonds (distance) P-C4' energy: -151.780 flat angles C4'-P-C4' energy: -153.455 flat angles P-C4'-P energy: -86.918 tors. eta vs tors. theta energy: -156.692 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1913.399904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.399904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.020633 (E_RNA) where: Base-Base interactions energy: -1297.693 where: short stacking energy: -545.108 Base-Backbone interact. energy: -1.727 local terms energy: -617.600690 where: bonds (distance) C4'-P energy: -132.018 bonds (distance) P-C4' energy: -128.624 flat angles C4'-P-C4' energy: -148.507 flat angles P-C4'-P energy: -85.786 tors. eta vs tors. theta energy: -122.665 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: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1895.103374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.103374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.687683 (E_RNA) where: Base-Base interactions energy: -1284.948 where: short stacking energy: -560.055 Base-Backbone interact. energy: -3.163 local terms energy: -612.576949 where: bonds (distance) C4'-P energy: -116.262 bonds (distance) P-C4' energy: -131.446 flat angles C4'-P-C4' energy: -132.747 flat angles P-C4'-P energy: -96.853 tors. eta vs tors. theta energy: -135.269 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2921.830508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.830508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.990269 (E_RNA) where: Base-Base interactions energy: -2004.509 where: short stacking energy: -829.540 Base-Backbone interact. energy: -2.602 local terms energy: -915.878863 where: bonds (distance) C4'-P energy: -169.820 bonds (distance) P-C4' energy: -182.437 flat angles C4'-P-C4' energy: -193.295 flat angles P-C4'-P energy: -127.149 tors. eta vs tors. theta energy: -243.177 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2842.017938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.017938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.217170 (E_RNA) where: Base-Base interactions energy: -1946.316 where: short stacking energy: -826.684 Base-Backbone interact. energy: 2.930 local terms energy: -901.830738 where: bonds (distance) C4'-P energy: -153.401 bonds (distance) P-C4' energy: -165.704 flat angles C4'-P-C4' energy: -195.546 flat angles P-C4'-P energy: -134.550 tors. eta vs tors. theta energy: -252.629 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: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2748.288502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.288502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.039544 (E_RNA) where: Base-Base interactions energy: -1906.072 where: short stacking energy: -783.393 Base-Backbone interact. energy: 1.808 local terms energy: -845.775517 where: bonds (distance) C4'-P energy: -171.450 bonds (distance) P-C4' energy: -160.164 flat angles C4'-P-C4' energy: -179.565 flat angles P-C4'-P energy: -109.991 tors. eta vs tors. theta energy: -224.607 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2532.560371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.560371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.101828 (E_RNA) where: Base-Base interactions energy: -1744.248 where: short stacking energy: -726.683 Base-Backbone interact. energy: -1.745 local terms energy: -789.109192 where: bonds (distance) C4'-P energy: -153.031 bonds (distance) P-C4' energy: -155.881 flat angles C4'-P-C4' energy: -163.977 flat angles P-C4'-P energy: -111.709 tors. eta vs tors. theta energy: -204.511 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2425.586274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.586274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.616585 (E_RNA) where: Base-Base interactions energy: -1674.517 where: short stacking energy: -685.660 Base-Backbone interact. energy: 0.822 local terms energy: -753.921576 where: bonds (distance) C4'-P energy: -147.450 bonds (distance) P-C4' energy: -140.393 flat angles C4'-P-C4' energy: -166.310 flat angles P-C4'-P energy: -103.435 tors. eta vs tors. theta energy: -196.333 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2326.752409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.752409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.885897 (E_RNA) where: Base-Base interactions energy: -1564.944 where: short stacking energy: -677.847 Base-Backbone interact. energy: 1.338 local terms energy: -766.279393 where: bonds (distance) C4'-P energy: -159.906 bonds (distance) P-C4' energy: -147.013 flat angles C4'-P-C4' energy: -163.442 flat angles P-C4'-P energy: -108.937 tors. eta vs tors. theta energy: -186.982 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: 345 Temperature: 1.200000 Total energy: -2168.190247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.190247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.485397 (E_RNA) where: Base-Base interactions energy: -1487.218 where: short stacking energy: -623.536 Base-Backbone interact. energy: -0.960 local terms energy: -681.308118 where: bonds (distance) C4'-P energy: -133.174 bonds (distance) P-C4' energy: -133.374 flat angles C4'-P-C4' energy: -143.872 flat angles P-C4'-P energy: -100.108 tors. eta vs tors. theta energy: -170.779 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -2039.687162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.687162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.477797 (E_RNA) where: Base-Base interactions energy: -1377.756 where: short stacking energy: -579.826 Base-Backbone interact. energy: 3.541 local terms energy: -668.263338 where: bonds (distance) C4'-P energy: -134.356 bonds (distance) P-C4' energy: -122.704 flat angles C4'-P-C4' energy: -140.954 flat angles P-C4'-P energy: -105.716 tors. eta vs tors. theta energy: -164.534 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1960.166225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.166225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.662812 (E_RNA) where: Base-Base interactions energy: -1319.790 where: short stacking energy: -552.808 Base-Backbone interact. energy: 3.340 local terms energy: -646.212744 where: bonds (distance) C4'-P energy: -136.265 bonds (distance) P-C4' energy: -147.433 flat angles C4'-P-C4' energy: -149.184 flat angles P-C4'-P energy: -80.082 tors. eta vs tors. theta energy: -133.248 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1834.966548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.966548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.041151 (E_RNA) where: Base-Base interactions energy: -1211.454 where: short stacking energy: -502.446 Base-Backbone interact. energy: 0.316 local terms energy: -626.902947 where: bonds (distance) C4'-P energy: -129.706 bonds (distance) P-C4' energy: -145.303 flat angles C4'-P-C4' energy: -137.979 flat angles P-C4'-P energy: -87.727 tors. eta vs tors. theta energy: -126.187 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2886.747689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.747689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.512681 (E_RNA) where: Base-Base interactions energy: -2005.059 where: short stacking energy: -828.703 Base-Backbone interact. energy: -4.247 local terms energy: -879.206910 where: bonds (distance) C4'-P energy: -159.443 bonds (distance) P-C4' energy: -171.924 flat angles C4'-P-C4' energy: -187.149 flat angles P-C4'-P energy: -114.456 tors. eta vs tors. theta energy: -246.235 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2855.387033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.387033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.293714 (E_RNA) where: Base-Base interactions energy: -1967.658 where: short stacking energy: -832.828 Base-Backbone interact. energy: -2.696 local terms energy: -887.939493 where: bonds (distance) C4'-P energy: -163.978 bonds (distance) P-C4' energy: -163.477 flat angles C4'-P-C4' energy: -191.431 flat angles P-C4'-P energy: -115.796 tors. eta vs tors. theta energy: -253.259 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2751.943963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.943963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.465426 (E_RNA) where: Base-Base interactions energy: -1924.129 where: short stacking energy: -783.548 Base-Backbone interact. energy: -4.018 local terms energy: -826.318875 where: bonds (distance) C4'-P energy: -153.693 bonds (distance) P-C4' energy: -158.134 flat angles C4'-P-C4' energy: -175.479 flat angles P-C4'-P energy: -114.946 tors. eta vs tors. theta energy: -224.067 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2546.210797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.210797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.076491 (E_RNA) where: Base-Base interactions energy: -1744.436 where: short stacking energy: -737.511 Base-Backbone interact. energy: 2.735 local terms energy: -807.374909 where: bonds (distance) C4'-P energy: -138.034 bonds (distance) P-C4' energy: -163.790 flat angles C4'-P-C4' energy: -174.998 flat angles P-C4'-P energy: -119.180 tors. eta vs tors. theta energy: -211.373 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: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2375.220528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.220528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.003116 (E_RNA) where: Base-Base interactions energy: -1614.108 where: short stacking energy: -687.544 Base-Backbone interact. energy: -2.042 local terms energy: -760.852759 where: bonds (distance) C4'-P energy: -146.615 bonds (distance) P-C4' energy: -171.566 flat angles C4'-P-C4' energy: -145.647 flat angles P-C4'-P energy: -101.918 tors. eta vs tors. theta energy: -195.106 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2306.930261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.930261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.285295 (E_RNA) where: Base-Base interactions energy: -1573.641 where: short stacking energy: -634.185 Base-Backbone interact. energy: 1.100 local terms energy: -735.743561 where: bonds (distance) C4'-P energy: -142.911 bonds (distance) P-C4' energy: -142.739 flat angles C4'-P-C4' energy: -158.178 flat angles P-C4'-P energy: -117.386 tors. eta vs tors. theta energy: -174.530 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -2162.544913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.544913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.659122 (E_RNA) where: Base-Base interactions energy: -1486.969 where: short stacking energy: -615.238 Base-Backbone interact. energy: 1.531 local terms energy: -680.221937 where: bonds (distance) C4'-P energy: -124.851 bonds (distance) P-C4' energy: -150.543 flat angles C4'-P-C4' energy: -145.998 flat angles P-C4'-P energy: -86.082 tors. eta vs tors. theta energy: -172.748 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: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -2004.715421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.715421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.572952 (E_RNA) where: Base-Base interactions energy: -1339.489 where: short stacking energy: -575.388 Base-Backbone interact. energy: -1.957 local terms energy: -667.127512 where: bonds (distance) C4'-P energy: -123.075 bonds (distance) P-C4' energy: -139.621 flat angles C4'-P-C4' energy: -147.641 flat angles P-C4'-P energy: -102.207 tors. eta vs tors. theta energy: -154.582 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1891.306481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.306481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.528947 (E_RNA) where: Base-Base interactions energy: -1307.964 where: short stacking energy: -503.294 Base-Backbone interact. energy: 4.485 local terms energy: -597.049945 where: bonds (distance) C4'-P energy: -131.452 bonds (distance) P-C4' energy: -141.781 flat angles C4'-P-C4' energy: -136.828 flat angles P-C4'-P energy: -79.907 tors. eta vs tors. theta energy: -107.081 Dist. restrs. and SS energy: 9.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1873.584263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.584263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.736739 (E_RNA) where: Base-Base interactions energy: -1289.906 where: short stacking energy: -554.908 Base-Backbone interact. energy: 0.786 local terms energy: -586.616531 where: bonds (distance) C4'-P energy: -107.292 bonds (distance) P-C4' energy: -134.777 flat angles C4'-P-C4' energy: -123.374 flat angles P-C4'-P energy: -80.651 tors. eta vs tors. theta energy: -140.524 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2900.435580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.435580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.158276 (E_RNA) where: Base-Base interactions energy: -2012.528 where: short stacking energy: -842.694 Base-Backbone interact. energy: 0.017 local terms energy: -889.647607 where: bonds (distance) C4'-P energy: -163.361 bonds (distance) P-C4' energy: -173.833 flat angles C4'-P-C4' energy: -197.391 flat angles P-C4'-P energy: -109.653 tors. eta vs tors. theta energy: -245.410 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2822.878078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.878078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.862242 (E_RNA) where: Base-Base interactions energy: -1963.210 where: short stacking energy: -856.328 Base-Backbone interact. energy: -1.200 local terms energy: -861.452808 where: bonds (distance) C4'-P energy: -165.860 bonds (distance) P-C4' energy: -142.319 flat angles C4'-P-C4' energy: -188.520 flat angles P-C4'-P energy: -121.592 tors. eta vs tors. theta energy: -243.162 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2750.312284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.312284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.667742 (E_RNA) where: Base-Base interactions energy: -1909.120 where: short stacking energy: -791.642 Base-Backbone interact. energy: -3.377 local terms energy: -839.170720 where: bonds (distance) C4'-P energy: -163.026 bonds (distance) P-C4' energy: -152.142 flat angles C4'-P-C4' energy: -176.748 flat angles P-C4'-P energy: -110.509 tors. eta vs tors. theta energy: -236.746 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2558.675336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.675336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.701591 (E_RNA) where: Base-Base interactions energy: -1780.847 where: short stacking energy: -732.808 Base-Backbone interact. energy: -0.705 local terms energy: -780.149872 where: bonds (distance) C4'-P energy: -134.278 bonds (distance) P-C4' energy: -156.180 flat angles C4'-P-C4' energy: -167.972 flat angles P-C4'-P energy: -111.644 tors. eta vs tors. theta energy: -210.075 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2374.392535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.392535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.050878 (E_RNA) where: Base-Base interactions energy: -1651.296 where: short stacking energy: -723.410 Base-Backbone interact. energy: -4.376 local terms energy: -721.378811 where: bonds (distance) C4'-P energy: -120.882 bonds (distance) P-C4' energy: -141.485 flat angles C4'-P-C4' energy: -171.690 flat angles P-C4'-P energy: -86.185 tors. eta vs tors. theta energy: -201.137 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2381.857407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.857407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.777541 (E_RNA) where: Base-Base interactions energy: -1617.624 where: short stacking energy: -693.569 Base-Backbone interact. energy: -2.679 local terms energy: -763.474814 where: bonds (distance) C4'-P energy: -145.201 bonds (distance) P-C4' energy: -152.232 flat angles C4'-P-C4' energy: -170.000 flat angles P-C4'-P energy: -102.189 tors. eta vs tors. theta energy: -193.853 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: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2220.230062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.230062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.327825 (E_RNA) where: Base-Base interactions energy: -1559.906 where: short stacking energy: -652.402 Base-Backbone interact. energy: 1.152 local terms energy: -662.573400 where: bonds (distance) C4'-P energy: -112.620 bonds (distance) P-C4' energy: -147.843 flat angles C4'-P-C4' energy: -132.804 flat angles P-C4'-P energy: -84.504 tors. eta vs tors. theta energy: -184.802 Dist. restrs. and SS energy: 1.098 (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: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -2031.867161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.867161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.328336 (E_RNA) where: Base-Base interactions energy: -1375.770 where: short stacking energy: -595.792 Base-Backbone interact. energy: 2.915 local terms energy: -661.473491 where: bonds (distance) C4'-P energy: -115.763 bonds (distance) P-C4' energy: -144.999 flat angles C4'-P-C4' energy: -157.899 flat angles P-C4'-P energy: -92.117 tors. eta vs tors. theta energy: -150.695 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1885.288213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.288213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.756054 (E_RNA) where: Base-Base interactions energy: -1289.526 where: short stacking energy: -554.750 Base-Backbone interact. energy: 1.907 local terms energy: -601.137193 where: bonds (distance) C4'-P energy: -102.203 bonds (distance) P-C4' energy: -128.040 flat angles C4'-P-C4' energy: -128.297 flat angles P-C4'-P energy: -98.661 tors. eta vs tors. theta energy: -143.936 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1819.834643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.834643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.262726 (E_RNA) where: Base-Base interactions energy: -1247.921 where: short stacking energy: -521.048 Base-Backbone interact. energy: 1.798 local terms energy: -578.139985 where: bonds (distance) C4'-P energy: -115.179 bonds (distance) P-C4' energy: -117.958 flat angles C4'-P-C4' energy: -145.248 flat angles P-C4'-P energy: -67.257 tors. eta vs tors. theta energy: -132.499 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2887.084135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2887.084135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.885428 (E_RNA) where: Base-Base interactions energy: -1995.700 where: short stacking energy: -848.612 Base-Backbone interact. energy: 0.603 local terms energy: -893.788128 where: bonds (distance) C4'-P energy: -162.202 bonds (distance) P-C4' energy: -183.828 flat angles C4'-P-C4' energy: -183.117 flat angles P-C4'-P energy: -122.948 tors. eta vs tors. theta energy: -241.692 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2819.656469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.656469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.476159 (E_RNA) where: Base-Base interactions energy: -1943.036 where: short stacking energy: -817.152 Base-Backbone interact. energy: 2.374 local terms energy: -880.814274 where: bonds (distance) C4'-P energy: -154.744 bonds (distance) P-C4' energy: -165.137 flat angles C4'-P-C4' energy: -192.762 flat angles P-C4'-P energy: -126.692 tors. eta vs tors. theta energy: -241.478 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2748.855061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.855061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.322950 (E_RNA) where: Base-Base interactions energy: -1908.158 where: short stacking energy: -804.335 Base-Backbone interact. energy: -2.819 local terms energy: -839.346616 where: bonds (distance) C4'-P energy: -163.808 bonds (distance) P-C4' energy: -160.397 flat angles C4'-P-C4' energy: -178.833 flat angles P-C4'-P energy: -103.722 tors. eta vs tors. theta energy: -232.586 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2558.102684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.102684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.670972 (E_RNA) where: Base-Base interactions energy: -1797.669 where: short stacking energy: -747.947 Base-Backbone interact. energy: -2.760 local terms energy: -760.241477 where: bonds (distance) C4'-P energy: -141.712 bonds (distance) P-C4' energy: -132.418 flat angles C4'-P-C4' energy: -182.958 flat angles P-C4'-P energy: -105.480 tors. eta vs tors. theta energy: -197.673 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2383.493331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.493331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.327733 (E_RNA) where: Base-Base interactions energy: -1644.332 where: short stacking energy: -686.246 Base-Backbone interact. energy: 0.173 local terms energy: -741.168516 where: bonds (distance) C4'-P energy: -137.785 bonds (distance) P-C4' energy: -145.103 flat angles C4'-P-C4' energy: -158.896 flat angles P-C4'-P energy: -122.878 tors. eta vs tors. theta energy: -176.505 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -2289.837866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.837866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.954201 (E_RNA) where: Base-Base interactions energy: -1538.516 where: short stacking energy: -632.060 Base-Backbone interact. energy: -1.166 local terms energy: -752.272015 where: bonds (distance) C4'-P energy: -132.896 bonds (distance) P-C4' energy: -149.339 flat angles C4'-P-C4' energy: -175.501 flat angles P-C4'-P energy: -110.199 tors. eta vs tors. theta energy: -184.337 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -2159.641168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.641168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.420572 (E_RNA) where: Base-Base interactions energy: -1469.683 where: short stacking energy: -595.645 Base-Backbone interact. energy: 5.316 local terms energy: -697.053486 where: bonds (distance) C4'-P energy: -136.995 bonds (distance) P-C4' energy: -140.729 flat angles C4'-P-C4' energy: -153.659 flat angles P-C4'-P energy: -99.970 tors. eta vs tors. theta energy: -165.701 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -2035.986043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.986043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.856610 (E_RNA) where: Base-Base interactions energy: -1364.975 where: short stacking energy: -568.915 Base-Backbone interact. energy: 4.394 local terms energy: -678.275597 where: bonds (distance) C4'-P energy: -121.858 bonds (distance) P-C4' energy: -139.402 flat angles C4'-P-C4' energy: -148.109 flat angles P-C4'-P energy: -105.629 tors. eta vs tors. theta energy: -163.278 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1934.033732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.033732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.441690 (E_RNA) where: Base-Base interactions energy: -1291.603 where: short stacking energy: -549.948 Base-Backbone interact. energy: -1.071 local terms energy: -645.767474 where: bonds (distance) C4'-P energy: -129.908 bonds (distance) P-C4' energy: -133.656 flat angles C4'-P-C4' energy: -141.344 flat angles P-C4'-P energy: -108.139 tors. eta vs tors. theta energy: -132.721 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1834.454074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.454074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.053730 (E_RNA) where: Base-Base interactions energy: -1275.246 where: short stacking energy: -513.046 Base-Backbone interact. energy: 1.606 local terms energy: -564.413610 where: bonds (distance) C4'-P energy: -120.901 bonds (distance) P-C4' energy: -119.947 flat angles C4'-P-C4' energy: -138.256 flat angles P-C4'-P energy: -69.252 tors. eta vs tors. theta energy: -116.058 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2908.437250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.437250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.518309 (E_RNA) where: Base-Base interactions energy: -2026.029 where: short stacking energy: -823.027 Base-Backbone interact. energy: -4.119 local terms energy: -879.370510 where: bonds (distance) C4'-P energy: -158.332 bonds (distance) P-C4' energy: -159.746 flat angles C4'-P-C4' energy: -187.697 flat angles P-C4'-P energy: -128.504 tors. eta vs tors. theta energy: -245.092 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2817.827597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.827597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.497934 (E_RNA) where: Base-Base interactions energy: -1963.598 where: short stacking energy: -791.798 Base-Backbone interact. energy: -1.343 local terms energy: -854.556878 where: bonds (distance) C4'-P energy: -160.503 bonds (distance) P-C4' energy: -153.843 flat angles C4'-P-C4' energy: -190.743 flat angles P-C4'-P energy: -111.307 tors. eta vs tors. theta energy: -238.161 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2776.935832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.935832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.333116 (E_RNA) where: Base-Base interactions energy: -1942.516 where: short stacking energy: -818.054 Base-Backbone interact. energy: 3.241 local terms energy: -840.057828 where: bonds (distance) C4'-P energy: -131.328 bonds (distance) P-C4' energy: -151.467 flat angles C4'-P-C4' energy: -188.924 flat angles P-C4'-P energy: -121.992 tors. eta vs tors. theta energy: -246.347 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: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2543.523745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.523745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.468143 (E_RNA) where: Base-Base interactions energy: -1794.487 where: short stacking energy: -742.871 Base-Backbone interact. energy: 0.869 local terms energy: -751.850094 where: bonds (distance) C4'-P energy: -152.615 bonds (distance) P-C4' energy: -144.353 flat angles C4'-P-C4' energy: -152.797 flat angles P-C4'-P energy: -96.045 tors. eta vs tors. theta energy: -206.040 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2447.768764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.768764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.813462 (E_RNA) where: Base-Base interactions energy: -1645.615 where: short stacking energy: -697.245 Base-Backbone interact. energy: -3.118 local terms energy: -801.080804 where: bonds (distance) C4'-P energy: -147.230 bonds (distance) P-C4' energy: -160.910 flat angles C4'-P-C4' energy: -180.376 flat angles P-C4'-P energy: -106.468 tors. eta vs tors. theta energy: -206.098 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -2316.435271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.435271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.326640 (E_RNA) where: Base-Base interactions energy: -1567.799 where: short stacking energy: -655.160 Base-Backbone interact. energy: -5.085 local terms energy: -746.442657 where: bonds (distance) C4'-P energy: -157.094 bonds (distance) P-C4' energy: -139.430 flat angles C4'-P-C4' energy: -172.706 flat angles P-C4'-P energy: -103.177 tors. eta vs tors. theta energy: -174.036 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -2196.869760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.869760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.535050 (E_RNA) where: Base-Base interactions energy: -1489.121 where: short stacking energy: -643.996 Base-Backbone interact. energy: -3.122 local terms energy: -707.291301 where: bonds (distance) C4'-P energy: -116.397 bonds (distance) P-C4' energy: -156.314 flat angles C4'-P-C4' energy: -151.767 flat angles P-C4'-P energy: -101.006 tors. eta vs tors. theta energy: -181.807 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: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -2052.614765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.614765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.246622 (E_RNA) where: Base-Base interactions energy: -1360.529 where: short stacking energy: -587.270 Base-Backbone interact. energy: 1.378 local terms energy: -695.095143 where: bonds (distance) C4'-P energy: -139.038 bonds (distance) P-C4' energy: -132.036 flat angles C4'-P-C4' energy: -152.828 flat angles P-C4'-P energy: -112.606 tors. eta vs tors. theta energy: -158.587 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1992.491412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.491412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.634949 (E_RNA) where: Base-Base interactions energy: -1380.619 where: short stacking energy: -567.442 Base-Backbone interact. energy: -3.793 local terms energy: -610.222859 where: bonds (distance) C4'-P energy: -130.902 bonds (distance) P-C4' energy: -113.407 flat angles C4'-P-C4' energy: -140.301 flat angles P-C4'-P energy: -80.470 tors. eta vs tors. theta energy: -145.144 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1815.714251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.714251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.419408 (E_RNA) where: Base-Base interactions energy: -1267.513 where: short stacking energy: -553.845 Base-Backbone interact. energy: -2.763 local terms energy: -550.144050 where: bonds (distance) C4'-P energy: -98.287 bonds (distance) P-C4' energy: -127.113 flat angles C4'-P-C4' energy: -136.745 flat angles P-C4'-P energy: -55.173 tors. eta vs tors. theta energy: -132.825 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: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2878.746726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.746726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.482235 (E_RNA) where: Base-Base interactions energy: -2003.601 where: short stacking energy: -830.685 Base-Backbone interact. energy: -0.700 local terms energy: -876.180901 where: bonds (distance) C4'-P energy: -151.379 bonds (distance) P-C4' energy: -161.303 flat angles C4'-P-C4' energy: -191.634 flat angles P-C4'-P energy: -129.170 tors. eta vs tors. theta energy: -242.695 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2819.462095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.462095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.837185 (E_RNA) where: Base-Base interactions energy: -1974.282 where: short stacking energy: -820.310 Base-Backbone interact. energy: -5.215 local terms energy: -841.340658 where: bonds (distance) C4'-P energy: -125.372 bonds (distance) P-C4' energy: -163.679 flat angles C4'-P-C4' energy: -184.609 flat angles P-C4'-P energy: -126.610 tors. eta vs tors. theta energy: -241.071 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2750.251594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.251594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.735865 (E_RNA) where: Base-Base interactions energy: -1896.757 where: short stacking energy: -823.469 Base-Backbone interact. energy: -2.573 local terms energy: -854.406480 where: bonds (distance) C4'-P energy: -147.630 bonds (distance) P-C4' energy: -155.666 flat angles C4'-P-C4' energy: -183.546 flat angles P-C4'-P energy: -111.930 tors. eta vs tors. theta energy: -255.634 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: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2521.620388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.620388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.173958 (E_RNA) where: Base-Base interactions energy: -1737.526 where: short stacking energy: -727.821 Base-Backbone interact. energy: -1.071 local terms energy: -785.577624 where: bonds (distance) C4'-P energy: -146.660 bonds (distance) P-C4' energy: -141.937 flat angles C4'-P-C4' energy: -166.200 flat angles P-C4'-P energy: -124.316 tors. eta vs tors. theta energy: -206.465 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2431.667994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.667994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.851320 (E_RNA) where: Base-Base interactions energy: -1677.028 where: short stacking energy: -712.301 Base-Backbone interact. energy: -1.344 local terms energy: -755.479020 where: bonds (distance) C4'-P energy: -112.601 bonds (distance) P-C4' energy: -155.042 flat angles C4'-P-C4' energy: -166.769 flat angles P-C4'-P energy: -107.576 tors. eta vs tors. theta energy: -213.492 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2283.003066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.003066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.612951 (E_RNA) where: Base-Base interactions energy: -1532.658 where: short stacking energy: -633.319 Base-Backbone interact. energy: -1.526 local terms energy: -751.429385 where: bonds (distance) C4'-P energy: -150.606 bonds (distance) P-C4' energy: -140.759 flat angles C4'-P-C4' energy: -165.007 flat angles P-C4'-P energy: -98.718 tors. eta vs tors. theta energy: -196.340 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: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -2147.886743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.886743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.780638 (E_RNA) where: Base-Base interactions energy: -1449.161 where: short stacking energy: -615.452 Base-Backbone interact. energy: 3.877 local terms energy: -705.495975 where: bonds (distance) C4'-P energy: -127.287 bonds (distance) P-C4' energy: -141.873 flat angles C4'-P-C4' energy: -164.828 flat angles P-C4'-P energy: -107.422 tors. eta vs tors. theta energy: -164.085 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: 350 Temperature: 1.250000 Total energy: -2013.187856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.187856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.152155 (E_RNA) where: Base-Base interactions energy: -1348.882 where: short stacking energy: -571.702 Base-Backbone interact. energy: -1.970 local terms energy: -665.299694 where: bonds (distance) C4'-P energy: -115.724 bonds (distance) P-C4' energy: -144.633 flat angles C4'-P-C4' energy: -151.992 flat angles P-C4'-P energy: -87.752 tors. eta vs tors. theta energy: -165.199 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1993.021671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.021671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.933880 (E_RNA) where: Base-Base interactions energy: -1337.089 where: short stacking energy: -565.380 Base-Backbone interact. energy: -4.623 local terms energy: -654.222052 where: bonds (distance) C4'-P energy: -128.067 bonds (distance) P-C4' energy: -127.578 flat angles C4'-P-C4' energy: -166.440 flat angles P-C4'-P energy: -99.512 tors. eta vs tors. theta energy: -132.625 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1771.576275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.576275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.581241 (E_RNA) where: Base-Base interactions energy: -1195.717 where: short stacking energy: -494.160 Base-Backbone interact. energy: 1.717 local terms energy: -584.581464 where: bonds (distance) C4'-P energy: -115.960 bonds (distance) P-C4' energy: -123.191 flat angles C4'-P-C4' energy: -133.434 flat angles P-C4'-P energy: -82.352 tors. eta vs tors. theta energy: -129.644 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2890.431541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2890.431541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.026101 (E_RNA) where: Base-Base interactions energy: -2000.016 where: short stacking energy: -810.455 Base-Backbone interact. energy: -1.977 local terms energy: -890.032414 where: bonds (distance) C4'-P energy: -166.244 bonds (distance) P-C4' energy: -154.262 flat angles C4'-P-C4' energy: -192.333 flat angles P-C4'-P energy: -136.688 tors. eta vs tors. theta energy: -240.504 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2844.416012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.416012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.072913 (E_RNA) where: Base-Base interactions energy: -1981.852 where: short stacking energy: -823.706 Base-Backbone interact. energy: -1.105 local terms energy: -863.115574 where: bonds (distance) C4'-P energy: -138.781 bonds (distance) P-C4' energy: -171.784 flat angles C4'-P-C4' energy: -181.875 flat angles P-C4'-P energy: -117.910 tors. eta vs tors. theta energy: -252.766 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2718.962338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.962338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.324937 (E_RNA) where: Base-Base interactions energy: -1889.148 where: short stacking energy: -795.919 Base-Backbone interact. energy: 10.062 local terms energy: -843.239499 where: bonds (distance) C4'-P energy: -168.814 bonds (distance) P-C4' energy: -138.003 flat angles C4'-P-C4' energy: -163.858 flat angles P-C4'-P energy: -124.278 tors. eta vs tors. theta energy: -248.287 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2582.414222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.414222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.861785 (E_RNA) where: Base-Base interactions energy: -1820.520 where: short stacking energy: -738.619 Base-Backbone interact. energy: -2.411 local terms energy: -760.930880 where: bonds (distance) C4'-P energy: -129.678 bonds (distance) P-C4' energy: -162.288 flat angles C4'-P-C4' energy: -160.177 flat angles P-C4'-P energy: -107.965 tors. eta vs tors. theta energy: -200.823 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: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2411.663429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.663429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.645461 (E_RNA) where: Base-Base interactions energy: -1635.512 where: short stacking energy: -689.950 Base-Backbone interact. energy: -1.838 local terms energy: -776.295452 where: bonds (distance) C4'-P energy: -150.156 bonds (distance) P-C4' energy: -139.690 flat angles C4'-P-C4' energy: -157.778 flat angles P-C4'-P energy: -124.036 tors. eta vs tors. theta energy: -204.635 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: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2249.858468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.858468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.903764 (E_RNA) where: Base-Base interactions energy: -1551.931 where: short stacking energy: -627.648 Base-Backbone interact. energy: -0.918 local terms energy: -699.055003 where: bonds (distance) C4'-P energy: -123.978 bonds (distance) P-C4' energy: -131.292 flat angles C4'-P-C4' energy: -160.015 flat angles P-C4'-P energy: -101.406 tors. eta vs tors. theta energy: -182.364 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -2152.061961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.061961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.229427 (E_RNA) where: Base-Base interactions energy: -1477.846 where: short stacking energy: -638.841 Base-Backbone interact. energy: -1.174 local terms energy: -674.209161 where: bonds (distance) C4'-P energy: -132.231 bonds (distance) P-C4' energy: -131.182 flat angles C4'-P-C4' energy: -147.946 flat angles P-C4'-P energy: -92.427 tors. eta vs tors. theta energy: -170.422 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1967.162193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.162193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.738622 (E_RNA) where: Base-Base interactions energy: -1325.550 where: short stacking energy: -570.707 Base-Backbone interact. energy: 1.265 local terms energy: -645.453761 where: bonds (distance) C4'-P energy: -132.873 bonds (distance) P-C4' energy: -124.130 flat angles C4'-P-C4' energy: -152.207 flat angles P-C4'-P energy: -86.812 tors. eta vs tors. theta energy: -149.432 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1943.938582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.938582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.124576 (E_RNA) where: Base-Base interactions energy: -1330.183 where: short stacking energy: -542.461 Base-Backbone interact. energy: 0.357 local terms energy: -616.298012 where: bonds (distance) C4'-P energy: -142.194 bonds (distance) P-C4' energy: -124.091 flat angles C4'-P-C4' energy: -147.817 flat angles P-C4'-P energy: -69.145 tors. eta vs tors. theta energy: -133.051 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1814.745093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.745093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.056100 (E_RNA) where: Base-Base interactions energy: -1234.068 where: short stacking energy: -502.351 Base-Backbone interact. energy: -0.854 local terms energy: -582.133835 where: bonds (distance) C4'-P energy: -122.630 bonds (distance) P-C4' energy: -116.761 flat angles C4'-P-C4' energy: -143.299 flat angles P-C4'-P energy: -63.329 tors. eta vs tors. theta energy: -136.115 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2905.504469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.504469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.767294 (E_RNA) where: Base-Base interactions energy: -1994.991 where: short stacking energy: -835.598 Base-Backbone interact. energy: -1.629 local terms energy: -910.146961 where: bonds (distance) C4'-P energy: -173.403 bonds (distance) P-C4' energy: -178.792 flat angles C4'-P-C4' energy: -188.308 flat angles P-C4'-P energy: -116.554 tors. eta vs tors. theta energy: -253.090 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2794.042595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.042595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.967536 (E_RNA) where: Base-Base interactions energy: -1956.669 where: short stacking energy: -812.933 Base-Backbone interact. energy: -3.338 local terms energy: -835.960830 where: bonds (distance) C4'-P energy: -136.471 bonds (distance) P-C4' energy: -154.135 flat angles C4'-P-C4' energy: -192.438 flat angles P-C4'-P energy: -117.210 tors. eta vs tors. theta energy: -235.707 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2736.115032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.115032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.533288 (E_RNA) where: Base-Base interactions energy: -1895.592 where: short stacking energy: -801.428 Base-Backbone interact. energy: -1.557 local terms energy: -840.384900 where: bonds (distance) C4'-P energy: -146.348 bonds (distance) P-C4' energy: -154.414 flat angles C4'-P-C4' energy: -171.998 flat angles P-C4'-P energy: -128.667 tors. eta vs tors. theta energy: -238.958 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2547.457072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.457072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.942891 (E_RNA) where: Base-Base interactions energy: -1781.840 where: short stacking energy: -712.499 Base-Backbone interact. energy: 4.202 local terms energy: -771.305045 where: bonds (distance) C4'-P energy: -146.902 bonds (distance) P-C4' energy: -142.912 flat angles C4'-P-C4' energy: -170.518 flat angles P-C4'-P energy: -110.373 tors. eta vs tors. theta energy: -200.601 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2374.746495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.746495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.205501 (E_RNA) where: Base-Base interactions energy: -1627.548 where: short stacking energy: -693.781 Base-Backbone interact. energy: -2.570 local terms energy: -747.088001 where: bonds (distance) C4'-P energy: -136.267 bonds (distance) P-C4' energy: -131.472 flat angles C4'-P-C4' energy: -169.377 flat angles P-C4'-P energy: -106.014 tors. eta vs tors. theta energy: -203.958 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2254.456709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.456709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.593546 (E_RNA) where: Base-Base interactions energy: -1511.562 where: short stacking energy: -636.986 Base-Backbone interact. energy: -3.082 local terms energy: -741.949433 where: bonds (distance) C4'-P energy: -146.233 bonds (distance) P-C4' energy: -142.849 flat angles C4'-P-C4' energy: -161.389 flat angles P-C4'-P energy: -121.686 tors. eta vs tors. theta energy: -169.793 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -2143.191275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.191275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.697626 (E_RNA) where: Base-Base interactions energy: -1443.118 where: short stacking energy: -587.771 Base-Backbone interact. energy: -5.209 local terms energy: -699.370806 where: bonds (distance) C4'-P energy: -139.437 bonds (distance) P-C4' energy: -137.430 flat angles C4'-P-C4' energy: -159.077 flat angles P-C4'-P energy: -95.603 tors. eta vs tors. theta energy: -167.824 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -2047.332199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.332199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.772692 (E_RNA) where: Base-Base interactions energy: -1414.118 where: short stacking energy: -603.728 Base-Backbone interact. energy: 2.126 local terms energy: -638.781543 where: bonds (distance) C4'-P energy: -125.642 bonds (distance) P-C4' energy: -128.270 flat angles C4'-P-C4' energy: -147.140 flat angles P-C4'-P energy: -82.893 tors. eta vs tors. theta energy: -154.838 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: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1973.968806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.968806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.818829 (E_RNA) where: Base-Base interactions energy: -1360.020 where: short stacking energy: -560.871 Base-Backbone interact. energy: 3.105 local terms energy: -620.904005 where: bonds (distance) C4'-P energy: -117.555 bonds (distance) P-C4' energy: -146.259 flat angles C4'-P-C4' energy: -154.955 flat angles P-C4'-P energy: -63.503 tors. eta vs tors. theta energy: -138.632 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: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1809.306603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.306603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.025576 (E_RNA) where: Base-Base interactions energy: -1221.059 where: short stacking energy: -496.074 Base-Backbone interact. energy: -1.169 local terms energy: -591.797961 where: bonds (distance) C4'-P energy: -127.070 bonds (distance) P-C4' energy: -127.461 flat angles C4'-P-C4' energy: -143.336 flat angles P-C4'-P energy: -71.220 tors. eta vs tors. theta energy: -122.711 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: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2870.688660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.688660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.898252 (E_RNA) where: Base-Base interactions energy: -1973.830 where: short stacking energy: -820.459 Base-Backbone interact. energy: -1.858 local terms energy: -896.210155 where: bonds (distance) C4'-P energy: -171.260 bonds (distance) P-C4' energy: -168.257 flat angles C4'-P-C4' energy: -188.824 flat angles P-C4'-P energy: -131.359 tors. eta vs tors. theta energy: -236.510 Dist. restrs. and SS energy: 1.210 (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: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2833.442077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.442077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.520858 (E_RNA) where: Base-Base interactions energy: -1973.636 where: short stacking energy: -833.324 Base-Backbone interact. energy: -2.134 local terms energy: -860.750736 where: bonds (distance) C4'-P energy: -154.136 bonds (distance) P-C4' energy: -156.243 flat angles C4'-P-C4' energy: -177.212 flat angles P-C4'-P energy: -121.979 tors. eta vs tors. theta energy: -251.181 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: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2749.400409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.400409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.996567 (E_RNA) where: Base-Base interactions energy: -1891.234 where: short stacking energy: -788.558 Base-Backbone interact. energy: 0.585 local terms energy: -860.348333 where: bonds (distance) C4'-P energy: -149.822 bonds (distance) P-C4' energy: -163.615 flat angles C4'-P-C4' energy: -180.316 flat angles P-C4'-P energy: -123.141 tors. eta vs tors. theta energy: -243.455 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2585.253996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.253996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.597669 (E_RNA) where: Base-Base interactions energy: -1776.738 where: short stacking energy: -749.418 Base-Backbone interact. energy: -1.954 local terms energy: -809.905392 where: bonds (distance) C4'-P energy: -157.026 bonds (distance) P-C4' energy: -148.345 flat angles C4'-P-C4' energy: -181.212 flat angles P-C4'-P energy: -118.410 tors. eta vs tors. theta energy: -204.912 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: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2352.667592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.667592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.303077 (E_RNA) where: Base-Base interactions energy: -1621.237 where: short stacking energy: -697.573 Base-Backbone interact. energy: -1.810 local terms energy: -732.256844 where: bonds (distance) C4'-P energy: -124.856 bonds (distance) P-C4' energy: -146.996 flat angles C4'-P-C4' energy: -163.692 flat angles P-C4'-P energy: -101.643 tors. eta vs tors. theta energy: -195.070 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -2278.237851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.237851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.383760 (E_RNA) where: Base-Base interactions energy: -1567.384 where: short stacking energy: -680.400 Base-Backbone interact. energy: -0.064 local terms energy: -711.936405 where: bonds (distance) C4'-P energy: -120.344 bonds (distance) P-C4' energy: -130.020 flat angles C4'-P-C4' energy: -168.544 flat angles P-C4'-P energy: -105.746 tors. eta vs tors. theta energy: -187.283 Dist. restrs. and SS energy: 1.146 (S_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: 353 Temperature: 1.200000 Total energy: -2191.493177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.493177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.263614 (E_RNA) where: Base-Base interactions energy: -1490.538 where: short stacking energy: -632.036 Base-Backbone interact. energy: -2.283 local terms energy: -700.442295 where: bonds (distance) C4'-P energy: -125.520 bonds (distance) P-C4' energy: -137.355 flat angles C4'-P-C4' energy: -154.824 flat angles P-C4'-P energy: -90.042 tors. eta vs tors. theta energy: -192.701 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -2017.078081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.078081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.831539 (E_RNA) where: Base-Base interactions energy: -1382.718 where: short stacking energy: -575.675 Base-Backbone interact. energy: 8.746 local terms energy: -645.859795 where: bonds (distance) C4'-P energy: -122.114 bonds (distance) P-C4' energy: -124.614 flat angles C4'-P-C4' energy: -159.130 flat angles P-C4'-P energy: -81.470 tors. eta vs tors. theta energy: -158.531 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1954.642102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.642102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.583998 (E_RNA) where: Base-Base interactions energy: -1335.807 where: short stacking energy: -555.981 Base-Backbone interact. energy: 0.563 local terms energy: -622.340362 where: bonds (distance) C4'-P energy: -123.770 bonds (distance) P-C4' energy: -121.159 flat angles C4'-P-C4' energy: -148.472 flat angles P-C4'-P energy: -79.203 tors. eta vs tors. theta energy: -149.735 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1872.295988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.295988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.722803 (E_RNA) where: Base-Base interactions energy: -1278.614 where: short stacking energy: -539.843 Base-Backbone interact. energy: -2.554 local terms energy: -596.554691 where: bonds (distance) C4'-P energy: -136.122 bonds (distance) P-C4' energy: -122.788 flat angles C4'-P-C4' energy: -137.131 flat angles P-C4'-P energy: -70.982 tors. eta vs tors. theta energy: -129.533 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: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2905.972059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.972059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.305955 (E_RNA) where: Base-Base interactions energy: -2045.517 where: short stacking energy: -833.773 Base-Backbone interact. energy: -2.947 local terms energy: -858.842790 where: bonds (distance) C4'-P energy: -160.784 bonds (distance) P-C4' energy: -149.799 flat angles C4'-P-C4' energy: -187.554 flat angles P-C4'-P energy: -130.759 tors. eta vs tors. theta energy: -229.947 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2840.324175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.324175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.278559 (E_RNA) where: Base-Base interactions energy: -1980.509 where: short stacking energy: -839.669 Base-Backbone interact. energy: -1.809 local terms energy: -858.960932 where: bonds (distance) C4'-P energy: -165.510 bonds (distance) P-C4' energy: -144.192 flat angles C4'-P-C4' energy: -188.840 flat angles P-C4'-P energy: -119.911 tors. eta vs tors. theta energy: -240.508 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2699.768604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.768604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.770693 (E_RNA) where: Base-Base interactions energy: -1855.567 where: short stacking energy: -792.980 Base-Backbone interact. energy: 1.086 local terms energy: -847.289144 where: bonds (distance) C4'-P energy: -149.641 bonds (distance) P-C4' energy: -163.989 flat angles C4'-P-C4' energy: -174.512 flat angles P-C4'-P energy: -117.060 tors. eta vs tors. theta energy: -242.087 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2581.173894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.173894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.555613 (E_RNA) where: Base-Base interactions energy: -1767.671 where: short stacking energy: -771.940 Base-Backbone interact. energy: -3.911 local terms energy: -811.973563 where: bonds (distance) C4'-P energy: -143.611 bonds (distance) P-C4' energy: -166.427 flat angles C4'-P-C4' energy: -177.108 flat angles P-C4'-P energy: -112.672 tors. eta vs tors. theta energy: -212.155 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2313.859361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.859361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.339796 (E_RNA) where: Base-Base interactions energy: -1577.958 where: short stacking energy: -656.739 Base-Backbone interact. energy: -3.311 local terms energy: -736.071508 where: bonds (distance) C4'-P energy: -137.994 bonds (distance) P-C4' energy: -151.042 flat angles C4'-P-C4' energy: -156.092 flat angles P-C4'-P energy: -110.089 tors. eta vs tors. theta energy: -180.855 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2254.581574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.581574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.182121 (E_RNA) where: Base-Base interactions energy: -1551.296 where: short stacking energy: -646.388 Base-Backbone interact. energy: 10.549 local terms energy: -716.435249 where: bonds (distance) C4'-P energy: -118.360 bonds (distance) P-C4' energy: -143.046 flat angles C4'-P-C4' energy: -163.103 flat angles P-C4'-P energy: -113.069 tors. eta vs tors. theta energy: -178.858 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -2215.967678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.967678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.929276 (E_RNA) where: Base-Base interactions energy: -1524.538 where: short stacking energy: -650.555 Base-Backbone interact. energy: -1.431 local terms energy: -692.960022 where: bonds (distance) C4'-P energy: -136.775 bonds (distance) P-C4' energy: -134.405 flat angles C4'-P-C4' energy: -160.331 flat angles P-C4'-P energy: -90.760 tors. eta vs tors. theta energy: -170.689 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: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -2010.679730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.679730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.366184 (E_RNA) where: Base-Base interactions energy: -1408.504 where: short stacking energy: -589.649 Base-Backbone interact. energy: 2.732 local terms energy: -607.593995 where: bonds (distance) C4'-P energy: -107.227 bonds (distance) P-C4' energy: -129.442 flat angles C4'-P-C4' energy: -145.917 flat angles P-C4'-P energy: -81.292 tors. eta vs tors. theta energy: -143.716 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: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1954.203410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.203410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.374119 (E_RNA) where: Base-Base interactions energy: -1339.349 where: short stacking energy: -567.351 Base-Backbone interact. energy: -2.861 local terms energy: -615.164290 where: bonds (distance) C4'-P energy: -120.512 bonds (distance) P-C4' energy: -130.519 flat angles C4'-P-C4' energy: -160.281 flat angles P-C4'-P energy: -64.445 tors. eta vs tors. theta energy: -139.407 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: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1851.211085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.211085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.284402 (E_RNA) where: Base-Base interactions energy: -1286.331 where: short stacking energy: -534.003 Base-Backbone interact. energy: 0.699 local terms energy: -568.652638 where: bonds (distance) C4'-P energy: -107.955 bonds (distance) P-C4' energy: -128.979 flat angles C4'-P-C4' energy: -137.491 flat angles P-C4'-P energy: -67.496 tors. eta vs tors. theta energy: -126.732 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2923.308537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.308537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.477208 (E_RNA) where: Base-Base interactions energy: -2029.944 where: short stacking energy: -828.923 Base-Backbone interact. energy: -1.429 local terms energy: -893.104490 where: bonds (distance) C4'-P energy: -164.948 bonds (distance) P-C4' energy: -174.502 flat angles C4'-P-C4' energy: -186.851 flat angles P-C4'-P energy: -127.977 tors. eta vs tors. theta energy: -238.827 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2819.726863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.726863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.605394 (E_RNA) where: Base-Base interactions energy: -1963.173 where: short stacking energy: -814.821 Base-Backbone interact. energy: 0.006 local terms energy: -858.438439 where: bonds (distance) C4'-P energy: -158.715 bonds (distance) P-C4' energy: -162.620 flat angles C4'-P-C4' energy: -178.748 flat angles P-C4'-P energy: -123.057 tors. eta vs tors. theta energy: -235.298 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2746.015829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.015829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.382337 (E_RNA) where: Base-Base interactions energy: -1911.996 where: short stacking energy: -806.092 Base-Backbone interact. energy: -1.486 local terms energy: -834.900492 where: bonds (distance) C4'-P energy: -153.931 bonds (distance) P-C4' energy: -152.923 flat angles C4'-P-C4' energy: -174.951 flat angles P-C4'-P energy: -115.160 tors. eta vs tors. theta energy: -237.936 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: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2548.160169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.160169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.366615 (E_RNA) where: Base-Base interactions energy: -1768.518 where: short stacking energy: -747.706 Base-Backbone interact. energy: 0.367 local terms energy: -781.215282 where: bonds (distance) C4'-P energy: -135.009 bonds (distance) P-C4' energy: -139.164 flat angles C4'-P-C4' energy: -179.223 flat angles P-C4'-P energy: -118.183 tors. eta vs tors. theta energy: -209.636 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2362.634021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.634021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.964575 (E_RNA) where: Base-Base interactions energy: -1634.950 where: short stacking energy: -702.315 Base-Backbone interact. energy: 1.170 local terms energy: -731.184732 where: bonds (distance) C4'-P energy: -121.936 bonds (distance) P-C4' energy: -141.718 flat angles C4'-P-C4' energy: -161.559 flat angles P-C4'-P energy: -122.392 tors. eta vs tors. theta energy: -183.580 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2234.220553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.220553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.168806 (E_RNA) where: Base-Base interactions energy: -1477.482 where: short stacking energy: -634.310 Base-Backbone interact. energy: -2.739 local terms energy: -755.947824 where: bonds (distance) C4'-P energy: -147.515 bonds (distance) P-C4' energy: -153.600 flat angles C4'-P-C4' energy: -156.668 flat angles P-C4'-P energy: -109.976 tors. eta vs tors. theta energy: -188.190 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: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -2141.400849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.400849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.066580 (E_RNA) where: Base-Base interactions energy: -1443.805 where: short stacking energy: -622.392 Base-Backbone interact. energy: 1.492 local terms energy: -701.753692 where: bonds (distance) C4'-P energy: -142.074 bonds (distance) P-C4' energy: -150.448 flat angles C4'-P-C4' energy: -137.764 flat angles P-C4'-P energy: -98.439 tors. eta vs tors. theta energy: -173.028 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1998.190181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.190181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.745075 (E_RNA) where: Base-Base interactions energy: -1372.586 where: short stacking energy: -583.082 Base-Backbone interact. energy: 4.012 local terms energy: -632.171546 where: bonds (distance) C4'-P energy: -126.379 bonds (distance) P-C4' energy: -129.449 flat angles C4'-P-C4' energy: -154.827 flat angles P-C4'-P energy: -91.332 tors. eta vs tors. theta energy: -130.185 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1996.393044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.393044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.271786 (E_RNA) where: Base-Base interactions energy: -1330.459 where: short stacking energy: -538.112 Base-Backbone interact. energy: -0.483 local terms energy: -667.328981 where: bonds (distance) C4'-P energy: -136.974 bonds (distance) P-C4' energy: -130.178 flat angles C4'-P-C4' energy: -172.510 flat angles P-C4'-P energy: -79.566 tors. eta vs tors. theta energy: -148.102 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1871.024106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.024106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.596846 (E_RNA) where: Base-Base interactions energy: -1262.076 where: short stacking energy: -507.064 Base-Backbone interact. energy: 1.148 local terms energy: -612.668800 where: bonds (distance) C4'-P energy: -130.576 bonds (distance) P-C4' energy: -126.064 flat angles C4'-P-C4' energy: -124.032 flat angles P-C4'-P energy: -94.143 tors. eta vs tors. theta energy: -137.854 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2935.285341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.285341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.528591 (E_RNA) where: Base-Base interactions energy: -2064.703 where: short stacking energy: -837.933 Base-Backbone interact. energy: -3.073 local terms energy: -869.751985 where: bonds (distance) C4'-P energy: -159.686 bonds (distance) P-C4' energy: -157.608 flat angles C4'-P-C4' energy: -198.023 flat angles P-C4'-P energy: -111.218 tors. eta vs tors. theta energy: -243.218 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: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2822.661564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.661564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.856140 (E_RNA) where: Base-Base interactions energy: -1968.617 where: short stacking energy: -805.874 Base-Backbone interact. energy: -5.914 local terms energy: -850.324194 where: bonds (distance) C4'-P energy: -142.694 bonds (distance) P-C4' energy: -170.260 flat angles C4'-P-C4' energy: -183.150 flat angles P-C4'-P energy: -126.553 tors. eta vs tors. theta energy: -227.667 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2709.453763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.453763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.445219 (E_RNA) where: Base-Base interactions energy: -1887.681 where: short stacking energy: -776.891 Base-Backbone interact. energy: -1.758 local terms energy: -822.006325 where: bonds (distance) C4'-P energy: -141.297 bonds (distance) P-C4' energy: -161.478 flat angles C4'-P-C4' energy: -160.661 flat angles P-C4'-P energy: -136.579 tors. eta vs tors. theta energy: -221.992 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2546.348644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.348644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.234697 (E_RNA) where: Base-Base interactions energy: -1764.718 where: short stacking energy: -739.647 Base-Backbone interact. energy: -3.693 local terms energy: -778.823829 where: bonds (distance) C4'-P energy: -140.215 bonds (distance) P-C4' energy: -135.897 flat angles C4'-P-C4' energy: -172.026 flat angles P-C4'-P energy: -123.837 tors. eta vs tors. theta energy: -206.849 Dist. restrs. and SS energy: 0.886 (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: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2334.669629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.669629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.639385 (E_RNA) where: Base-Base interactions energy: -1621.407 where: short stacking energy: -710.917 Base-Backbone interact. energy: -3.258 local terms energy: -711.974148 where: bonds (distance) C4'-P energy: -132.008 bonds (distance) P-C4' energy: -110.117 flat angles C4'-P-C4' energy: -171.193 flat angles P-C4'-P energy: -100.183 tors. eta vs tors. theta energy: -198.472 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2290.151599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.151599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.499722 (E_RNA) where: Base-Base interactions energy: -1578.564 where: short stacking energy: -667.803 Base-Backbone interact. energy: -4.504 local terms energy: -709.432389 where: bonds (distance) C4'-P energy: -126.248 bonds (distance) P-C4' energy: -146.130 flat angles C4'-P-C4' energy: -165.619 flat angles P-C4'-P energy: -89.716 tors. eta vs tors. theta energy: -181.718 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2163.494097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.494097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.035232 (E_RNA) where: Base-Base interactions energy: -1460.488 where: short stacking energy: -629.114 Base-Backbone interact. energy: 0.989 local terms energy: -706.536154 where: bonds (distance) C4'-P energy: -127.644 bonds (distance) P-C4' energy: -147.710 flat angles C4'-P-C4' energy: -161.136 flat angles P-C4'-P energy: -107.765 tors. eta vs tors. theta energy: -162.282 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1980.999229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.999229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.469140 (E_RNA) where: Base-Base interactions energy: -1341.859 where: short stacking energy: -566.757 Base-Backbone interact. energy: -0.127 local terms energy: -642.483683 where: bonds (distance) C4'-P energy: -140.412 bonds (distance) P-C4' energy: -133.901 flat angles C4'-P-C4' energy: -149.310 flat angles P-C4'-P energy: -88.004 tors. eta vs tors. theta energy: -130.857 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1964.244173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.244173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.497352 (E_RNA) where: Base-Base interactions energy: -1374.372 where: short stacking energy: -593.774 Base-Backbone interact. energy: 0.235 local terms energy: -594.359850 where: bonds (distance) C4'-P energy: -102.948 bonds (distance) P-C4' energy: -103.929 flat angles C4'-P-C4' energy: -134.685 flat angles P-C4'-P energy: -84.195 tors. eta vs tors. theta energy: -168.602 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1830.674367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.674367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.293955 (E_RNA) where: Base-Base interactions energy: -1236.999 where: short stacking energy: -502.576 Base-Backbone interact. energy: -3.228 local terms energy: -596.066828 where: bonds (distance) C4'-P energy: -115.383 bonds (distance) P-C4' energy: -111.928 flat angles C4'-P-C4' energy: -155.619 flat angles P-C4'-P energy: -85.470 tors. eta vs tors. theta energy: -127.666 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2925.194990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.194990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.473660 (E_RNA) where: Base-Base interactions energy: -2026.415 where: short stacking energy: -845.308 Base-Backbone interact. energy: -2.331 local terms energy: -897.727612 where: bonds (distance) C4'-P energy: -157.632 bonds (distance) P-C4' energy: -174.432 flat angles C4'-P-C4' energy: -188.315 flat angles P-C4'-P energy: -129.586 tors. eta vs tors. theta energy: -247.763 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2817.671095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.671095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.219767 (E_RNA) where: Base-Base interactions energy: -1949.291 where: short stacking energy: -856.106 Base-Backbone interact. energy: 0.069 local terms energy: -869.997383 where: bonds (distance) C4'-P energy: -163.187 bonds (distance) P-C4' energy: -158.949 flat angles C4'-P-C4' energy: -189.037 flat angles P-C4'-P energy: -115.637 tors. eta vs tors. theta energy: -243.187 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2765.526658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.526658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.714836 (E_RNA) where: Base-Base interactions energy: -1920.425 where: short stacking energy: -796.471 Base-Backbone interact. energy: 1.369 local terms energy: -847.659435 where: bonds (distance) C4'-P energy: -156.137 bonds (distance) P-C4' energy: -142.044 flat angles C4'-P-C4' energy: -185.122 flat angles P-C4'-P energy: -126.410 tors. eta vs tors. theta energy: -237.946 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2548.488068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.488068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.093676 (E_RNA) where: Base-Base interactions energy: -1761.863 where: short stacking energy: -736.676 Base-Backbone interact. energy: 3.555 local terms energy: -791.786020 where: bonds (distance) C4'-P energy: -147.787 bonds (distance) P-C4' energy: -143.059 flat angles C4'-P-C4' energy: -170.518 flat angles P-C4'-P energy: -118.923 tors. eta vs tors. theta energy: -211.499 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2366.611324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.611324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.840757 (E_RNA) where: Base-Base interactions energy: -1603.981 where: short stacking energy: -704.123 Base-Backbone interact. energy: 4.273 local terms energy: -769.133190 where: bonds (distance) C4'-P energy: -142.818 bonds (distance) P-C4' energy: -163.353 flat angles C4'-P-C4' energy: -168.488 flat angles P-C4'-P energy: -99.624 tors. eta vs tors. theta energy: -194.850 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2259.003994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.003994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.220365 (E_RNA) where: Base-Base interactions energy: -1528.790 where: short stacking energy: -689.216 Base-Backbone interact. energy: -2.043 local terms energy: -735.387690 where: bonds (distance) C4'-P energy: -133.845 bonds (distance) P-C4' energy: -162.893 flat angles C4'-P-C4' energy: -164.733 flat angles P-C4'-P energy: -100.453 tors. eta vs tors. theta energy: -173.463 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -2173.145975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.145975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.521985 (E_RNA) where: Base-Base interactions energy: -1468.158 where: short stacking energy: -624.400 Base-Backbone interact. energy: 1.035 local terms energy: -708.398836 where: bonds (distance) C4'-P energy: -132.262 bonds (distance) P-C4' energy: -141.879 flat angles C4'-P-C4' energy: -155.588 flat angles P-C4'-P energy: -104.451 tors. eta vs tors. theta energy: -174.219 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1986.422379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.422379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.366488 (E_RNA) where: Base-Base interactions energy: -1337.049 where: short stacking energy: -552.883 Base-Backbone interact. energy: -2.174 local terms energy: -650.143569 where: bonds (distance) C4'-P energy: -135.735 bonds (distance) P-C4' energy: -139.562 flat angles C4'-P-C4' energy: -145.067 flat angles P-C4'-P energy: -96.656 tors. eta vs tors. theta energy: -133.123 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1947.942232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.942232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.042175 (E_RNA) where: Base-Base interactions energy: -1296.887 where: short stacking energy: -545.858 Base-Backbone interact. energy: 3.210 local terms energy: -658.365564 where: bonds (distance) C4'-P energy: -119.412 bonds (distance) P-C4' energy: -140.390 flat angles C4'-P-C4' energy: -169.058 flat angles P-C4'-P energy: -82.881 tors. eta vs tors. theta energy: -146.624 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: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1816.071778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.071778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.461789 (E_RNA) where: Base-Base interactions energy: -1258.485 where: short stacking energy: -518.431 Base-Backbone interact. energy: -3.176 local terms energy: -557.800865 where: bonds (distance) C4'-P energy: -107.209 bonds (distance) P-C4' energy: -111.692 flat angles C4'-P-C4' energy: -135.925 flat angles P-C4'-P energy: -83.511 tors. eta vs tors. theta energy: -119.464 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: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2881.146948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.146948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.244444 (E_RNA) where: Base-Base interactions energy: -1993.850 where: short stacking energy: -838.791 Base-Backbone interact. energy: -1.755 local terms energy: -886.639042 where: bonds (distance) C4'-P energy: -167.802 bonds (distance) P-C4' energy: -159.986 flat angles C4'-P-C4' energy: -184.414 flat angles P-C4'-P energy: -129.658 tors. eta vs tors. theta energy: -244.779 Dist. restrs. and SS energy: 1.097 (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: 358 Temperature: 0.950000 Total energy: -2802.869689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.869689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.564034 (E_RNA) where: Base-Base interactions energy: -1916.903 where: short stacking energy: -828.743 Base-Backbone interact. energy: -3.115 local terms energy: -884.546620 where: bonds (distance) C4'-P energy: -154.012 bonds (distance) P-C4' energy: -162.040 flat angles C4'-P-C4' energy: -184.744 flat angles P-C4'-P energy: -135.446 tors. eta vs tors. theta energy: -248.306 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2752.902585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.902585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.370774 (E_RNA) where: Base-Base interactions energy: -1888.781 where: short stacking energy: -781.349 Base-Backbone interact. energy: 2.630 local terms energy: -869.219714 where: bonds (distance) C4'-P energy: -161.969 bonds (distance) P-C4' energy: -151.709 flat angles C4'-P-C4' energy: -188.285 flat angles P-C4'-P energy: -126.172 tors. eta vs tors. theta energy: -241.084 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2552.677389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.677389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.526036 (E_RNA) where: Base-Base interactions energy: -1750.757 where: short stacking energy: -749.891 Base-Backbone interact. energy: -1.624 local terms energy: -803.144693 where: bonds (distance) C4'-P energy: -155.677 bonds (distance) P-C4' energy: -147.933 flat angles C4'-P-C4' energy: -171.302 flat angles P-C4'-P energy: -115.928 tors. eta vs tors. theta energy: -212.304 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2416.692610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.692610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.840338 (E_RNA) where: Base-Base interactions energy: -1655.662 where: short stacking energy: -707.929 Base-Backbone interact. energy: 1.206 local terms energy: -764.383783 where: bonds (distance) C4'-P energy: -140.182 bonds (distance) P-C4' energy: -138.731 flat angles C4'-P-C4' energy: -179.668 flat angles P-C4'-P energy: -98.990 tors. eta vs tors. theta energy: -206.813 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -2326.260753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.260753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.343723 (E_RNA) where: Base-Base interactions energy: -1609.368 where: short stacking energy: -675.880 Base-Backbone interact. energy: 4.263 local terms energy: -723.239046 where: bonds (distance) C4'-P energy: -144.020 bonds (distance) P-C4' energy: -138.866 flat angles C4'-P-C4' energy: -158.698 flat angles P-C4'-P energy: -90.885 tors. eta vs tors. theta energy: -190.770 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -2178.569287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.569287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.851514 (E_RNA) where: Base-Base interactions energy: -1480.342 where: short stacking energy: -633.678 Base-Backbone interact. energy: -2.288 local terms energy: -698.222163 where: bonds (distance) C4'-P energy: -129.305 bonds (distance) P-C4' energy: -129.948 flat angles C4'-P-C4' energy: -145.080 flat angles P-C4'-P energy: -107.347 tors. eta vs tors. theta energy: -186.542 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -2006.175892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.175892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.999213 (E_RNA) where: Base-Base interactions energy: -1347.153 where: short stacking energy: -558.814 Base-Backbone interact. energy: 4.709 local terms energy: -666.555249 where: bonds (distance) C4'-P energy: -132.567 bonds (distance) P-C4' energy: -137.246 flat angles C4'-P-C4' energy: -150.001 flat angles P-C4'-P energy: -106.665 tors. eta vs tors. theta energy: -140.076 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: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1918.000770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.000770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.820118 (E_RNA) where: Base-Base interactions energy: -1316.760 where: short stacking energy: -542.457 Base-Backbone interact. energy: -0.179 local terms energy: -603.880775 where: bonds (distance) C4'-P energy: -128.874 bonds (distance) P-C4' energy: -115.862 flat angles C4'-P-C4' energy: -139.753 flat angles P-C4'-P energy: -89.068 tors. eta vs tors. theta energy: -130.325 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1806.653177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.653177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.009481 (E_RNA) where: Base-Base interactions energy: -1279.238 where: short stacking energy: -506.095 Base-Backbone interact. energy: -1.877 local terms energy: -531.894407 where: bonds (distance) C4'-P energy: -126.639 bonds (distance) P-C4' energy: -107.027 flat angles C4'-P-C4' energy: -115.587 flat angles P-C4'-P energy: -64.926 tors. eta vs tors. theta energy: -117.715 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2902.863031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.863031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.996939 (E_RNA) where: Base-Base interactions energy: -2005.184 where: short stacking energy: -831.290 Base-Backbone interact. energy: -4.411 local terms energy: -894.401729 where: bonds (distance) C4'-P energy: -169.397 bonds (distance) P-C4' energy: -155.168 flat angles C4'-P-C4' energy: -186.185 flat angles P-C4'-P energy: -132.020 tors. eta vs tors. theta energy: -251.631 Dist. restrs. and SS energy: 1.134 (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: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2827.431163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.431163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.828339 (E_RNA) where: Base-Base interactions energy: -1947.632 where: short stacking energy: -836.684 Base-Backbone interact. energy: -1.712 local terms energy: -879.484321 where: bonds (distance) C4'-P energy: -148.181 bonds (distance) P-C4' energy: -143.429 flat angles C4'-P-C4' energy: -196.947 flat angles P-C4'-P energy: -132.699 tors. eta vs tors. theta energy: -258.229 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2771.987325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.987325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.280578 (E_RNA) where: Base-Base interactions energy: -1928.360 where: short stacking energy: -810.257 Base-Backbone interact. energy: -2.963 local terms energy: -842.957227 where: bonds (distance) C4'-P energy: -154.874 bonds (distance) P-C4' energy: -146.447 flat angles C4'-P-C4' energy: -176.461 flat angles P-C4'-P energy: -138.108 tors. eta vs tors. theta energy: -227.066 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2587.075003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.075003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.791455 (E_RNA) where: Base-Base interactions energy: -1808.473 where: short stacking energy: -778.444 Base-Backbone interact. energy: 0.897 local terms energy: -782.214813 where: bonds (distance) C4'-P energy: -128.434 bonds (distance) P-C4' energy: -133.166 flat angles C4'-P-C4' energy: -171.920 flat angles P-C4'-P energy: -126.190 tors. eta vs tors. theta energy: -222.504 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2372.700037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.700037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.675852 (E_RNA) where: Base-Base interactions energy: -1630.431 where: short stacking energy: -708.633 Base-Backbone interact. energy: -1.859 local terms energy: -743.385579 where: bonds (distance) C4'-P energy: -125.113 bonds (distance) P-C4' energy: -137.922 flat angles C4'-P-C4' energy: -179.232 flat angles P-C4'-P energy: -103.740 tors. eta vs tors. theta energy: -197.379 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -2288.793587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.793587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.531024 (E_RNA) where: Base-Base interactions energy: -1555.779 where: short stacking energy: -686.438 Base-Backbone interact. energy: 2.027 local terms energy: -736.779072 where: bonds (distance) C4'-P energy: -132.517 bonds (distance) P-C4' energy: -143.769 flat angles C4'-P-C4' energy: -169.500 flat angles P-C4'-P energy: -108.956 tors. eta vs tors. theta energy: -182.036 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2157.431244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.431244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.809305 (E_RNA) where: Base-Base interactions energy: -1481.949 where: short stacking energy: -613.694 Base-Backbone interact. energy: 0.038 local terms energy: -677.898007 where: bonds (distance) C4'-P energy: -132.333 bonds (distance) P-C4' energy: -139.529 flat angles C4'-P-C4' energy: -155.010 flat angles P-C4'-P energy: -90.215 tors. eta vs tors. theta energy: -160.811 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -2018.915652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.915652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.547652 (E_RNA) where: Base-Base interactions energy: -1351.401 where: short stacking energy: -563.350 Base-Backbone interact. energy: 3.597 local terms energy: -673.743758 where: bonds (distance) C4'-P energy: -152.322 bonds (distance) P-C4' energy: -111.981 flat angles C4'-P-C4' energy: -162.071 flat angles P-C4'-P energy: -94.690 tors. eta vs tors. theta energy: -152.680 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1923.362099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.362099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.398295 (E_RNA) where: Base-Base interactions energy: -1283.375 where: short stacking energy: -532.041 Base-Backbone interact. energy: 1.901 local terms energy: -645.924275 where: bonds (distance) C4'-P energy: -130.731 bonds (distance) P-C4' energy: -133.691 flat angles C4'-P-C4' energy: -151.532 flat angles P-C4'-P energy: -94.238 tors. eta vs tors. theta energy: -135.733 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1830.970755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.970755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.971807 (E_RNA) where: Base-Base interactions energy: -1221.905 where: short stacking energy: -498.048 Base-Backbone interact. energy: 8.965 local terms energy: -622.032043 where: bonds (distance) C4'-P energy: -128.598 bonds (distance) P-C4' energy: -118.812 flat angles C4'-P-C4' energy: -152.373 flat angles P-C4'-P energy: -97.690 tors. eta vs tors. theta energy: -124.560 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2883.542667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.542667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.568935 (E_RNA) where: Base-Base interactions energy: -2025.237 where: short stacking energy: -836.707 Base-Backbone interact. energy: -2.309 local terms energy: -857.023313 where: bonds (distance) C4'-P energy: -148.121 bonds (distance) P-C4' energy: -154.606 flat angles C4'-P-C4' energy: -181.269 flat angles P-C4'-P energy: -130.255 tors. eta vs tors. theta energy: -242.772 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2847.688510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.688510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.846960 (E_RNA) where: Base-Base interactions energy: -1977.307 where: short stacking energy: -848.185 Base-Backbone interact. energy: -5.685 local terms energy: -865.855033 where: bonds (distance) C4'-P energy: -145.936 bonds (distance) P-C4' energy: -151.523 flat angles C4'-P-C4' energy: -191.126 flat angles P-C4'-P energy: -134.763 tors. eta vs tors. theta energy: -242.507 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2773.491621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.491621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.954089 (E_RNA) where: Base-Base interactions energy: -1917.433 where: short stacking energy: -812.638 Base-Backbone interact. energy: 1.746 local terms energy: -859.267066 where: bonds (distance) C4'-P energy: -152.128 bonds (distance) P-C4' energy: -160.419 flat angles C4'-P-C4' energy: -179.929 flat angles P-C4'-P energy: -127.087 tors. eta vs tors. theta energy: -239.704 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2505.550292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.550292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.898294 (E_RNA) where: Base-Base interactions energy: -1727.039 where: short stacking energy: -734.915 Base-Backbone interact. energy: -2.114 local terms energy: -777.745301 where: bonds (distance) C4'-P energy: -149.552 bonds (distance) P-C4' energy: -141.752 flat angles C4'-P-C4' energy: -166.891 flat angles P-C4'-P energy: -116.169 tors. eta vs tors. theta energy: -203.382 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2407.024426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.024426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.469739 (E_RNA) where: Base-Base interactions energy: -1636.903 where: short stacking energy: -705.802 Base-Backbone interact. energy: 0.439 local terms energy: -772.005601 where: bonds (distance) C4'-P energy: -140.183 bonds (distance) P-C4' energy: -146.151 flat angles C4'-P-C4' energy: -165.055 flat angles P-C4'-P energy: -109.372 tors. eta vs tors. theta energy: -211.245 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2345.458449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.458449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.833218 (E_RNA) where: Base-Base interactions energy: -1585.735 where: short stacking energy: -653.886 Base-Backbone interact. energy: -4.075 local terms energy: -757.023090 where: bonds (distance) C4'-P energy: -124.055 bonds (distance) P-C4' energy: -147.057 flat angles C4'-P-C4' energy: -163.765 flat angles P-C4'-P energy: -117.086 tors. eta vs tors. theta energy: -205.059 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -2155.040924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.040924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.054026 (E_RNA) where: Base-Base interactions energy: -1456.894 where: short stacking energy: -605.605 Base-Backbone interact. energy: -5.152 local terms energy: -695.007965 where: bonds (distance) C4'-P energy: -145.912 bonds (distance) P-C4' energy: -135.527 flat angles C4'-P-C4' energy: -151.126 flat angles P-C4'-P energy: -107.064 tors. eta vs tors. theta energy: -155.379 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1995.140207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.140207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.906906 (E_RNA) where: Base-Base interactions energy: -1372.025 where: short stacking energy: -571.134 Base-Backbone interact. energy: 0.507 local terms energy: -626.388545 where: bonds (distance) C4'-P energy: -131.657 bonds (distance) P-C4' energy: -115.440 flat angles C4'-P-C4' energy: -142.324 flat angles P-C4'-P energy: -88.415 tors. eta vs tors. theta energy: -148.552 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1903.019138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.019138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.220985 (E_RNA) where: Base-Base interactions energy: -1287.858 where: short stacking energy: -550.740 Base-Backbone interact. energy: 0.221 local terms energy: -618.583094 where: bonds (distance) C4'-P energy: -118.279 bonds (distance) P-C4' energy: -134.149 flat angles C4'-P-C4' energy: -125.259 flat angles P-C4'-P energy: -93.854 tors. eta vs tors. theta energy: -147.042 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1861.398571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.398571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.513220 (E_RNA) where: Base-Base interactions energy: -1232.702 where: short stacking energy: -514.113 Base-Backbone interact. energy: 0.647 local terms energy: -632.458549 where: bonds (distance) C4'-P energy: -122.206 bonds (distance) P-C4' energy: -138.214 flat angles C4'-P-C4' energy: -150.676 flat angles P-C4'-P energy: -87.093 tors. eta vs tors. theta energy: -134.269 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: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2922.460442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.460442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.990310 (E_RNA) where: Base-Base interactions energy: -2035.009 where: short stacking energy: -851.312 Base-Backbone interact. energy: -4.764 local terms energy: -884.216632 where: bonds (distance) C4'-P energy: -165.277 bonds (distance) P-C4' energy: -163.448 flat angles C4'-P-C4' energy: -187.496 flat angles P-C4'-P energy: -123.527 tors. eta vs tors. theta energy: -244.469 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2810.978973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.978973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.376003 (E_RNA) where: Base-Base interactions energy: -1959.911 where: short stacking energy: -821.914 Base-Backbone interact. energy: -0.829 local terms energy: -851.635648 where: bonds (distance) C4'-P energy: -160.628 bonds (distance) P-C4' energy: -150.253 flat angles C4'-P-C4' energy: -174.390 flat angles P-C4'-P energy: -112.205 tors. eta vs tors. theta energy: -254.159 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2737.292529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.292529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.480053 (E_RNA) where: Base-Base interactions energy: -1881.968 where: short stacking energy: -788.480 Base-Backbone interact. energy: -3.159 local terms energy: -853.353032 where: bonds (distance) C4'-P energy: -147.093 bonds (distance) P-C4' energy: -167.313 flat angles C4'-P-C4' energy: -185.644 flat angles P-C4'-P energy: -124.596 tors. eta vs tors. theta energy: -228.707 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2513.691679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.691679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.702455 (E_RNA) where: Base-Base interactions energy: -1733.110 where: short stacking energy: -706.198 Base-Backbone interact. energy: -2.904 local terms energy: -779.688791 where: bonds (distance) C4'-P energy: -143.700 bonds (distance) P-C4' energy: -158.872 flat angles C4'-P-C4' energy: -156.688 flat angles P-C4'-P energy: -114.356 tors. eta vs tors. theta energy: -206.072 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2399.241222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.241222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.937146 (E_RNA) where: Base-Base interactions energy: -1643.168 where: short stacking energy: -717.521 Base-Backbone interact. energy: 1.079 local terms energy: -758.848632 where: bonds (distance) C4'-P energy: -143.304 bonds (distance) P-C4' energy: -143.193 flat angles C4'-P-C4' energy: -165.387 flat angles P-C4'-P energy: -100.524 tors. eta vs tors. theta energy: -206.441 Dist. restrs. and SS energy: 1.696 (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: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2298.746448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.746448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.159877 (E_RNA) where: Base-Base interactions energy: -1559.564 where: short stacking energy: -636.809 Base-Backbone interact. energy: 4.331 local terms energy: -745.926351 where: bonds (distance) C4'-P energy: -146.608 bonds (distance) P-C4' energy: -151.759 flat angles C4'-P-C4' energy: -154.590 flat angles P-C4'-P energy: -114.032 tors. eta vs tors. theta energy: -178.938 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: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -2190.635281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.635281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.106692 (E_RNA) where: Base-Base interactions energy: -1465.335 where: short stacking energy: -604.826 Base-Backbone interact. energy: -5.391 local terms energy: -721.380700 where: bonds (distance) C4'-P energy: -126.598 bonds (distance) P-C4' energy: -162.161 flat angles C4'-P-C4' energy: -158.044 flat angles P-C4'-P energy: -99.225 tors. eta vs tors. theta energy: -175.354 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: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1987.657149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.657149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.049670 (E_RNA) where: Base-Base interactions energy: -1398.989 where: short stacking energy: -599.267 Base-Backbone interact. energy: -2.022 local terms energy: -588.039225 where: bonds (distance) C4'-P energy: -122.379 bonds (distance) P-C4' energy: -133.960 flat angles C4'-P-C4' energy: -127.247 flat angles P-C4'-P energy: -55.798 tors. eta vs tors. theta energy: -148.655 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1964.239494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.239494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.638014 (E_RNA) where: Base-Base interactions energy: -1336.358 where: short stacking energy: -553.359 Base-Backbone interact. energy: -3.025 local terms energy: -629.254366 where: bonds (distance) C4'-P energy: -124.959 bonds (distance) P-C4' energy: -142.965 flat angles C4'-P-C4' energy: -141.316 flat angles P-C4'-P energy: -83.723 tors. eta vs tors. theta energy: -136.291 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1845.865817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.865817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.691638 (E_RNA) where: Base-Base interactions energy: -1259.900 where: short stacking energy: -502.310 Base-Backbone interact. energy: -4.440 local terms energy: -584.352470 where: bonds (distance) C4'-P energy: -99.398 bonds (distance) P-C4' energy: -111.723 flat angles C4'-P-C4' energy: -142.761 flat angles P-C4'-P energy: -107.571 tors. eta vs tors. theta energy: -122.898 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2916.312148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.312148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.555272 (E_RNA) where: Base-Base interactions energy: -2022.028 where: short stacking energy: -829.620 Base-Backbone interact. energy: -4.988 local terms energy: -890.539065 where: bonds (distance) C4'-P energy: -172.962 bonds (distance) P-C4' energy: -180.972 flat angles C4'-P-C4' energy: -177.387 flat angles P-C4'-P energy: -109.793 tors. eta vs tors. theta energy: -249.425 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2811.092040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.092040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.257893 (E_RNA) where: Base-Base interactions energy: -1938.966 where: short stacking energy: -827.214 Base-Backbone interact. energy: -2.382 local terms energy: -871.910037 where: bonds (distance) C4'-P energy: -154.015 bonds (distance) P-C4' energy: -173.384 flat angles C4'-P-C4' energy: -181.719 flat angles P-C4'-P energy: -117.233 tors. eta vs tors. theta energy: -245.559 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2731.382428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.382428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.548685 (E_RNA) where: Base-Base interactions energy: -1883.565 where: short stacking energy: -768.777 Base-Backbone interact. energy: -1.217 local terms energy: -847.766389 where: bonds (distance) C4'-P energy: -162.225 bonds (distance) P-C4' energy: -168.619 flat angles C4'-P-C4' energy: -160.777 flat angles P-C4'-P energy: -121.204 tors. eta vs tors. theta energy: -234.942 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2498.149578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.149578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.704978 (E_RNA) where: Base-Base interactions energy: -1716.177 where: short stacking energy: -706.066 Base-Backbone interact. energy: -1.809 local terms energy: -781.719001 where: bonds (distance) C4'-P energy: -127.092 bonds (distance) P-C4' energy: -171.520 flat angles C4'-P-C4' energy: -163.520 flat angles P-C4'-P energy: -116.605 tors. eta vs tors. theta energy: -202.982 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2369.864924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.864924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.211421 (E_RNA) where: Base-Base interactions energy: -1604.474 where: short stacking energy: -673.597 Base-Backbone interact. energy: -1.662 local terms energy: -765.074725 where: bonds (distance) C4'-P energy: -159.356 bonds (distance) P-C4' energy: -140.506 flat angles C4'-P-C4' energy: -170.775 flat angles P-C4'-P energy: -103.819 tors. eta vs tors. theta energy: -190.618 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -2286.313789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.313789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.473882 (E_RNA) where: Base-Base interactions energy: -1570.723 where: short stacking energy: -673.250 Base-Backbone interact. energy: -0.432 local terms energy: -719.318845 where: bonds (distance) C4'-P energy: -130.906 bonds (distance) P-C4' energy: -140.881 flat angles C4'-P-C4' energy: -163.226 flat angles P-C4'-P energy: -103.186 tors. eta vs tors. theta energy: -181.121 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -2193.151396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.151396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.509275 (E_RNA) where: Base-Base interactions energy: -1490.389 where: short stacking energy: -621.192 Base-Backbone interact. energy: 5.765 local terms energy: -710.885374 where: bonds (distance) C4'-P energy: -138.022 bonds (distance) P-C4' energy: -147.496 flat angles C4'-P-C4' energy: -138.683 flat angles P-C4'-P energy: -108.798 tors. eta vs tors. theta energy: -177.886 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -2006.162286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.162286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.474706 (E_RNA) where: Base-Base interactions energy: -1340.927 where: short stacking energy: -560.272 Base-Backbone interact. energy: 6.412 local terms energy: -673.959255 where: bonds (distance) C4'-P energy: -151.496 bonds (distance) P-C4' energy: -146.490 flat angles C4'-P-C4' energy: -155.908 flat angles P-C4'-P energy: -84.598 tors. eta vs tors. theta energy: -135.467 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -2027.651586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.651586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.000424 (E_RNA) where: Base-Base interactions energy: -1387.986 where: short stacking energy: -583.951 Base-Backbone interact. energy: 5.880 local terms energy: -646.894299 where: bonds (distance) C4'-P energy: -114.525 bonds (distance) P-C4' energy: -138.029 flat angles C4'-P-C4' energy: -146.503 flat angles P-C4'-P energy: -95.016 tors. eta vs tors. theta energy: -152.822 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1860.772601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.772601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.861180 (E_RNA) where: Base-Base interactions energy: -1273.711 where: short stacking energy: -534.938 Base-Backbone interact. energy: -0.299 local terms energy: -591.851972 where: bonds (distance) C4'-P energy: -136.544 bonds (distance) P-C4' energy: -114.817 flat angles C4'-P-C4' energy: -138.739 flat angles P-C4'-P energy: -69.872 tors. eta vs tors. theta energy: -131.880 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: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2893.827732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.827732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.431865 (E_RNA) where: Base-Base interactions energy: -2012.295 where: short stacking energy: -822.416 Base-Backbone interact. energy: -5.932 local terms energy: -877.204534 where: bonds (distance) C4'-P energy: -152.687 bonds (distance) P-C4' energy: -169.496 flat angles C4'-P-C4' energy: -188.309 flat angles P-C4'-P energy: -126.987 tors. eta vs tors. theta energy: -239.726 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2804.859986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.859986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.087579 (E_RNA) where: Base-Base interactions energy: -1970.388 where: short stacking energy: -833.189 Base-Backbone interact. energy: 4.406 local terms energy: -842.106019 where: bonds (distance) C4'-P energy: -137.588 bonds (distance) P-C4' energy: -161.292 flat angles C4'-P-C4' energy: -177.637 flat angles P-C4'-P energy: -116.488 tors. eta vs tors. theta energy: -249.101 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2719.077877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.077877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.710908 (E_RNA) where: Base-Base interactions energy: -1893.131 where: short stacking energy: -800.499 Base-Backbone interact. energy: 5.045 local terms energy: -832.625159 where: bonds (distance) C4'-P energy: -148.788 bonds (distance) P-C4' energy: -159.676 flat angles C4'-P-C4' energy: -187.763 flat angles P-C4'-P energy: -107.630 tors. eta vs tors. theta energy: -228.768 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2517.461758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.461758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.197641 (E_RNA) where: Base-Base interactions energy: -1737.337 where: short stacking energy: -735.155 Base-Backbone interact. energy: 3.730 local terms energy: -785.590225 where: bonds (distance) C4'-P energy: -150.714 bonds (distance) P-C4' energy: -146.853 flat angles C4'-P-C4' energy: -175.147 flat angles P-C4'-P energy: -113.831 tors. eta vs tors. theta energy: -199.045 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2394.015049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.015049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.230348 (E_RNA) where: Base-Base interactions energy: -1672.018 where: short stacking energy: -699.036 Base-Backbone interact. energy: -3.156 local terms energy: -722.057039 where: bonds (distance) C4'-P energy: -132.118 bonds (distance) P-C4' energy: -145.453 flat angles C4'-P-C4' energy: -158.557 flat angles P-C4'-P energy: -94.764 tors. eta vs tors. theta energy: -191.165 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2329.504393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.504393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.065584 (E_RNA) where: Base-Base interactions energy: -1575.420 where: short stacking energy: -681.893 Base-Backbone interact. energy: 3.157 local terms energy: -760.802524 where: bonds (distance) C4'-P energy: -136.629 bonds (distance) P-C4' energy: -149.607 flat angles C4'-P-C4' energy: -169.886 flat angles P-C4'-P energy: -103.953 tors. eta vs tors. theta energy: -200.728 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -2155.701560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.701560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.369075 (E_RNA) where: Base-Base interactions energy: -1484.305 where: short stacking energy: -638.574 Base-Backbone interact. energy: 7.220 local terms energy: -680.283913 where: bonds (distance) C4'-P energy: -125.960 bonds (distance) P-C4' energy: -124.488 flat angles C4'-P-C4' energy: -157.846 flat angles P-C4'-P energy: -102.785 tors. eta vs tors. theta energy: -169.205 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1994.476324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.476324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.720923 (E_RNA) where: Base-Base interactions energy: -1359.327 where: short stacking energy: -617.770 Base-Backbone interact. energy: -3.827 local terms energy: -634.567523 where: bonds (distance) C4'-P energy: -120.268 bonds (distance) P-C4' energy: -141.301 flat angles C4'-P-C4' energy: -146.856 flat angles P-C4'-P energy: -67.916 tors. eta vs tors. theta energy: -158.227 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1962.058526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.058526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.256525 (E_RNA) where: Base-Base interactions energy: -1346.959 where: short stacking energy: -563.074 Base-Backbone interact. energy: 4.577 local terms energy: -623.874612 where: bonds (distance) C4'-P energy: -134.055 bonds (distance) P-C4' energy: -129.623 flat angles C4'-P-C4' energy: -141.464 flat angles P-C4'-P energy: -86.606 tors. eta vs tors. theta energy: -132.126 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1815.358932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.358932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.985612 (E_RNA) where: Base-Base interactions energy: -1233.050 where: short stacking energy: -508.538 Base-Backbone interact. energy: 4.509 local terms energy: -590.444603 where: bonds (distance) C4'-P energy: -122.807 bonds (distance) P-C4' energy: -123.399 flat angles C4'-P-C4' energy: -129.073 flat angles P-C4'-P energy: -95.990 tors. eta vs tors. theta energy: -119.176 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: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2894.018140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.018140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.147778 (E_RNA) where: Base-Base interactions energy: -1999.335 where: short stacking energy: -789.537 Base-Backbone interact. energy: -5.224 local terms energy: -891.588827 where: bonds (distance) C4'-P energy: -173.046 bonds (distance) P-C4' energy: -157.644 flat angles C4'-P-C4' energy: -186.927 flat angles P-C4'-P energy: -131.754 tors. eta vs tors. theta energy: -242.218 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2830.052619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.052619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.373247 (E_RNA) where: Base-Base interactions energy: -1957.080 where: short stacking energy: -828.980 Base-Backbone interact. energy: -2.429 local terms energy: -873.864747 where: bonds (distance) C4'-P energy: -167.819 bonds (distance) P-C4' energy: -152.678 flat angles C4'-P-C4' energy: -188.914 flat angles P-C4'-P energy: -116.581 tors. eta vs tors. theta energy: -247.872 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2769.649612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.649612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.357322 (E_RNA) where: Base-Base interactions energy: -1960.722 where: short stacking energy: -823.499 Base-Backbone interact. energy: 1.192 local terms energy: -811.826822 where: bonds (distance) C4'-P energy: -140.021 bonds (distance) P-C4' energy: -153.214 flat angles C4'-P-C4' energy: -163.385 flat angles P-C4'-P energy: -116.473 tors. eta vs tors. theta energy: -238.734 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: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2493.064469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.064469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.497377 (E_RNA) where: Base-Base interactions energy: -1723.057 where: short stacking energy: -740.131 Base-Backbone interact. energy: 1.162 local terms energy: -772.602584 where: bonds (distance) C4'-P energy: -118.327 bonds (distance) P-C4' energy: -160.262 flat angles C4'-P-C4' energy: -168.164 flat angles P-C4'-P energy: -115.338 tors. eta vs tors. theta energy: -210.512 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2389.137355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.137355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.039885 (E_RNA) where: Base-Base interactions energy: -1650.546 where: short stacking energy: -690.893 Base-Backbone interact. energy: -2.250 local terms energy: -738.244349 where: bonds (distance) C4'-P energy: -136.590 bonds (distance) P-C4' energy: -117.452 flat angles C4'-P-C4' energy: -158.988 flat angles P-C4'-P energy: -131.331 tors. eta vs tors. theta energy: -193.883 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2299.245419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.245419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.116101 (E_RNA) where: Base-Base interactions energy: -1583.865 where: short stacking energy: -689.217 Base-Backbone interact. energy: -1.955 local terms energy: -716.295517 where: bonds (distance) C4'-P energy: -148.965 bonds (distance) P-C4' energy: -123.299 flat angles C4'-P-C4' energy: -162.407 flat angles P-C4'-P energy: -97.698 tors. eta vs tors. theta energy: -183.927 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -2169.092450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.092450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.611664 (E_RNA) where: Base-Base interactions energy: -1475.361 where: short stacking energy: -620.723 Base-Backbone interact. energy: -0.958 local terms energy: -694.292509 where: bonds (distance) C4'-P energy: -117.333 bonds (distance) P-C4' energy: -143.698 flat angles C4'-P-C4' energy: -171.276 flat angles P-C4'-P energy: -102.828 tors. eta vs tors. theta energy: -159.158 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -2024.763541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.763541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.858893 (E_RNA) where: Base-Base interactions energy: -1343.833 where: short stacking energy: -585.188 Base-Backbone interact. energy: -3.361 local terms energy: -682.665370 where: bonds (distance) C4'-P energy: -135.651 bonds (distance) P-C4' energy: -156.129 flat angles C4'-P-C4' energy: -153.964 flat angles P-C4'-P energy: -86.575 tors. eta vs tors. theta energy: -150.346 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1882.997981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.997981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.090049 (E_RNA) where: Base-Base interactions energy: -1311.372 where: short stacking energy: -536.552 Base-Backbone interact. energy: 7.941 local terms energy: -584.658998 where: bonds (distance) C4'-P energy: -112.922 bonds (distance) P-C4' energy: -123.352 flat angles C4'-P-C4' energy: -143.736 flat angles P-C4'-P energy: -90.360 tors. eta vs tors. theta energy: -114.290 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1840.324317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.324317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.702531 (E_RNA) where: Base-Base interactions energy: -1211.005 where: short stacking energy: -504.798 Base-Backbone interact. energy: -2.099 local terms energy: -631.599225 where: bonds (distance) C4'-P energy: -117.799 bonds (distance) P-C4' energy: -141.448 flat angles C4'-P-C4' energy: -149.403 flat angles P-C4'-P energy: -95.555 tors. eta vs tors. theta energy: -127.394 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2877.195347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.195347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.500824 (E_RNA) where: Base-Base interactions energy: -2005.372 where: short stacking energy: -825.211 Base-Backbone interact. energy: -2.658 local terms energy: -870.470469 where: bonds (distance) C4'-P energy: -157.688 bonds (distance) P-C4' energy: -151.150 flat angles C4'-P-C4' energy: -182.606 flat angles P-C4'-P energy: -133.705 tors. eta vs tors. theta energy: -245.322 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2794.112886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.112886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.650000 (E_RNA) where: Base-Base interactions energy: -1931.861 where: short stacking energy: -844.541 Base-Backbone interact. energy: -0.694 local terms energy: -864.094372 where: bonds (distance) C4'-P energy: -160.992 bonds (distance) P-C4' energy: -155.450 flat angles C4'-P-C4' energy: -183.593 flat angles P-C4'-P energy: -119.209 tors. eta vs tors. theta energy: -244.852 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2738.040064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.040064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.720721 (E_RNA) where: Base-Base interactions energy: -1894.524 where: short stacking energy: -793.700 Base-Backbone interact. energy: -2.446 local terms energy: -843.750669 where: bonds (distance) C4'-P energy: -155.285 bonds (distance) P-C4' energy: -145.425 flat angles C4'-P-C4' energy: -181.058 flat angles P-C4'-P energy: -123.796 tors. eta vs tors. theta energy: -238.187 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: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2498.316775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.316775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.628027 (E_RNA) where: Base-Base interactions energy: -1707.943 where: short stacking energy: -723.589 Base-Backbone interact. energy: 2.210 local terms energy: -794.895393 where: bonds (distance) C4'-P energy: -149.837 bonds (distance) P-C4' energy: -141.268 flat angles C4'-P-C4' energy: -173.921 flat angles P-C4'-P energy: -108.148 tors. eta vs tors. theta energy: -221.722 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2384.259822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.259822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.388079 (E_RNA) where: Base-Base interactions energy: -1632.485 where: short stacking energy: -695.460 Base-Backbone interact. energy: -1.387 local terms energy: -751.515291 where: bonds (distance) C4'-P energy: -142.816 bonds (distance) P-C4' energy: -143.330 flat angles C4'-P-C4' energy: -172.219 flat angles P-C4'-P energy: -107.271 tors. eta vs tors. theta energy: -185.880 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -2257.858306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.858306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.216154 (E_RNA) where: Base-Base interactions energy: -1549.799 where: short stacking energy: -673.868 Base-Backbone interact. energy: 5.315 local terms energy: -715.732186 where: bonds (distance) C4'-P energy: -151.273 bonds (distance) P-C4' energy: -134.506 flat angles C4'-P-C4' energy: -148.567 flat angles P-C4'-P energy: -86.851 tors. eta vs tors. theta energy: -194.535 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -2188.598095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.598095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.830463 (E_RNA) where: Base-Base interactions energy: -1461.309 where: short stacking energy: -610.712 Base-Backbone interact. energy: -3.072 local terms energy: -726.449741 where: bonds (distance) C4'-P energy: -150.932 bonds (distance) P-C4' energy: -136.542 flat angles C4'-P-C4' energy: -164.320 flat angles P-C4'-P energy: -90.383 tors. eta vs tors. theta energy: -184.273 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -2024.725804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.725804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.357744 (E_RNA) where: Base-Base interactions energy: -1367.385 where: short stacking energy: -582.731 Base-Backbone interact. energy: -4.661 local terms energy: -654.311695 where: bonds (distance) C4'-P energy: -120.407 bonds (distance) P-C4' energy: -148.513 flat angles C4'-P-C4' energy: -141.838 flat angles P-C4'-P energy: -98.977 tors. eta vs tors. theta energy: -144.577 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -2019.007919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.007919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.625740 (E_RNA) where: Base-Base interactions energy: -1398.971 where: short stacking energy: -591.246 Base-Backbone interact. energy: -1.792 local terms energy: -622.863078 where: bonds (distance) C4'-P energy: -123.677 bonds (distance) P-C4' energy: -121.813 flat angles C4'-P-C4' energy: -130.631 flat angles P-C4'-P energy: -92.260 tors. eta vs tors. theta energy: -154.482 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: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1793.066851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.066851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.359427 (E_RNA) where: Base-Base interactions energy: -1205.475 where: short stacking energy: -493.136 Base-Backbone interact. energy: 0.140 local terms energy: -593.024187 where: bonds (distance) C4'-P energy: -129.597 bonds (distance) P-C4' energy: -127.325 flat angles C4'-P-C4' energy: -119.429 flat angles P-C4'-P energy: -92.887 tors. eta vs tors. theta energy: -123.787 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2894.295419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.295419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.591582 (E_RNA) where: Base-Base interactions energy: -2021.517 where: short stacking energy: -831.184 Base-Backbone interact. energy: 1.455 local terms energy: -875.529427 where: bonds (distance) C4'-P energy: -164.106 bonds (distance) P-C4' energy: -168.467 flat angles C4'-P-C4' energy: -181.328 flat angles P-C4'-P energy: -118.715 tors. eta vs tors. theta energy: -242.914 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2774.090476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.090476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.857744 (E_RNA) where: Base-Base interactions energy: -1910.398 where: short stacking energy: -812.559 Base-Backbone interact. energy: -1.654 local terms energy: -864.805761 where: bonds (distance) C4'-P energy: -163.349 bonds (distance) P-C4' energy: -165.417 flat angles C4'-P-C4' energy: -181.404 flat angles P-C4'-P energy: -112.060 tors. eta vs tors. theta energy: -242.576 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2750.872153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.872153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.179235 (E_RNA) where: Base-Base interactions energy: -1902.573 where: short stacking energy: -785.374 Base-Backbone interact. energy: 0.671 local terms energy: -851.276801 where: bonds (distance) C4'-P energy: -157.969 bonds (distance) P-C4' energy: -164.933 flat angles C4'-P-C4' energy: -167.614 flat angles P-C4'-P energy: -122.088 tors. eta vs tors. theta energy: -238.673 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: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2524.458787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.458787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.904852 (E_RNA) where: Base-Base interactions energy: -1712.055 where: short stacking energy: -730.949 Base-Backbone interact. energy: 0.547 local terms energy: -815.397419 where: bonds (distance) C4'-P energy: -146.190 bonds (distance) P-C4' energy: -152.526 flat angles C4'-P-C4' energy: -174.908 flat angles P-C4'-P energy: -122.766 tors. eta vs tors. theta energy: -219.007 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: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2397.372562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.372562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.748263 (E_RNA) where: Base-Base interactions energy: -1612.640 where: short stacking energy: -675.000 Base-Backbone interact. energy: -1.381 local terms energy: -784.727055 where: bonds (distance) C4'-P energy: -152.214 bonds (distance) P-C4' energy: -139.072 flat angles C4'-P-C4' energy: -181.357 flat angles P-C4'-P energy: -117.509 tors. eta vs tors. theta energy: -194.574 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -2290.204663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.204663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.992642 (E_RNA) where: Base-Base interactions energy: -1568.316 where: short stacking energy: -664.913 Base-Backbone interact. energy: -3.942 local terms energy: -718.734313 where: bonds (distance) C4'-P energy: -140.281 bonds (distance) P-C4' energy: -146.473 flat angles C4'-P-C4' energy: -158.925 flat angles P-C4'-P energy: -117.240 tors. eta vs tors. theta energy: -155.815 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2187.374030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.374030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.023666 (E_RNA) where: Base-Base interactions energy: -1471.119 where: short stacking energy: -623.663 Base-Backbone interact. energy: 1.032 local terms energy: -719.936381 where: bonds (distance) C4'-P energy: -145.233 bonds (distance) P-C4' energy: -150.434 flat angles C4'-P-C4' energy: -146.936 flat angles P-C4'-P energy: -117.957 tors. eta vs tors. theta energy: -159.376 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: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1984.108756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.108756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.661959 (E_RNA) where: Base-Base interactions energy: -1344.947 where: short stacking energy: -543.880 Base-Backbone interact. energy: 3.664 local terms energy: -645.378669 where: bonds (distance) C4'-P energy: -129.886 bonds (distance) P-C4' energy: -137.897 flat angles C4'-P-C4' energy: -150.916 flat angles P-C4'-P energy: -81.120 tors. eta vs tors. theta energy: -145.560 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -2021.642188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.642188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.060043 (E_RNA) where: Base-Base interactions energy: -1402.363 where: short stacking energy: -588.464 Base-Backbone interact. energy: -0.669 local terms energy: -622.028631 where: bonds (distance) C4'-P energy: -140.913 bonds (distance) P-C4' energy: -116.586 flat angles C4'-P-C4' energy: -138.360 flat angles P-C4'-P energy: -77.239 tors. eta vs tors. theta energy: -148.929 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1831.290048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.290048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.754217 (E_RNA) where: Base-Base interactions energy: -1246.328 where: short stacking energy: -501.090 Base-Backbone interact. energy: 1.099 local terms energy: -589.525429 where: bonds (distance) C4'-P energy: -130.037 bonds (distance) P-C4' energy: -131.910 flat angles C4'-P-C4' energy: -140.507 flat angles P-C4'-P energy: -75.541 tors. eta vs tors. theta energy: -111.531 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: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2872.403336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.403336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.973537 (E_RNA) where: Base-Base interactions energy: -2001.292 where: short stacking energy: -801.780 Base-Backbone interact. energy: 0.017 local terms energy: -872.698606 where: bonds (distance) C4'-P energy: -163.730 bonds (distance) P-C4' energy: -156.576 flat angles C4'-P-C4' energy: -185.764 flat angles P-C4'-P energy: -129.990 tors. eta vs tors. theta energy: -236.637 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2801.625763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.625763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.588463 (E_RNA) where: Base-Base interactions energy: -1936.620 where: short stacking energy: -804.377 Base-Backbone interact. energy: -1.420 local terms energy: -864.547736 where: bonds (distance) C4'-P energy: -147.384 bonds (distance) P-C4' energy: -156.653 flat angles C4'-P-C4' energy: -191.174 flat angles P-C4'-P energy: -137.520 tors. eta vs tors. theta energy: -231.816 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2750.823083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.823083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.331101 (E_RNA) where: Base-Base interactions energy: -1928.534 where: short stacking energy: -776.362 Base-Backbone interact. energy: 1.947 local terms energy: -824.743867 where: bonds (distance) C4'-P energy: -156.205 bonds (distance) P-C4' energy: -138.220 flat angles C4'-P-C4' energy: -175.732 flat angles P-C4'-P energy: -112.373 tors. eta vs tors. theta energy: -242.214 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2493.451753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.451753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.965796 (E_RNA) where: Base-Base interactions energy: -1699.120 where: short stacking energy: -701.797 Base-Backbone interact. energy: -3.825 local terms energy: -792.020922 where: bonds (distance) C4'-P energy: -149.475 bonds (distance) P-C4' energy: -165.352 flat angles C4'-P-C4' energy: -169.770 flat angles P-C4'-P energy: -102.524 tors. eta vs tors. theta energy: -204.901 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2390.436401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.436401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.059620 (E_RNA) where: Base-Base interactions energy: -1632.979 where: short stacking energy: -704.034 Base-Backbone interact. energy: -1.826 local terms energy: -757.255092 where: bonds (distance) C4'-P energy: -142.556 bonds (distance) P-C4' energy: -125.898 flat angles C4'-P-C4' energy: -170.036 flat angles P-C4'-P energy: -114.374 tors. eta vs tors. theta energy: -204.390 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2282.515335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.515335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.894667 (E_RNA) where: Base-Base interactions energy: -1560.287 where: short stacking energy: -659.914 Base-Backbone interact. energy: -4.246 local terms energy: -720.361521 where: bonds (distance) C4'-P energy: -135.216 bonds (distance) P-C4' energy: -118.756 flat angles C4'-P-C4' energy: -157.116 flat angles P-C4'-P energy: -108.240 tors. eta vs tors. theta energy: -201.034 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2226.740209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.740209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.298616 (E_RNA) where: Base-Base interactions energy: -1545.222 where: short stacking energy: -665.436 Base-Backbone interact. energy: -3.028 local terms energy: -681.048468 where: bonds (distance) C4'-P energy: -130.077 bonds (distance) P-C4' energy: -142.670 flat angles C4'-P-C4' energy: -148.790 flat angles P-C4'-P energy: -80.262 tors. eta vs tors. theta energy: -179.249 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: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -2051.071970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.071970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.391019 (E_RNA) where: Base-Base interactions energy: -1440.964 where: short stacking energy: -622.793 Base-Backbone interact. energy: 9.609 local terms energy: -622.036559 where: bonds (distance) C4'-P energy: -129.892 bonds (distance) P-C4' energy: -124.943 flat angles C4'-P-C4' energy: -139.166 flat angles P-C4'-P energy: -87.683 tors. eta vs tors. theta energy: -140.352 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1956.622153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.622153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.343361 (E_RNA) where: Base-Base interactions energy: -1350.866 where: short stacking energy: -547.380 Base-Backbone interact. energy: -3.606 local terms energy: -604.871658 where: bonds (distance) C4'-P energy: -107.215 bonds (distance) P-C4' energy: -142.311 flat angles C4'-P-C4' energy: -153.382 flat angles P-C4'-P energy: -73.514 tors. eta vs tors. theta energy: -128.450 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: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1797.861326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.861326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.443823 (E_RNA) where: Base-Base interactions energy: -1219.791 where: short stacking energy: -499.461 Base-Backbone interact. energy: -2.206 local terms energy: -584.446533 where: bonds (distance) C4'-P energy: -110.749 bonds (distance) P-C4' energy: -120.935 flat angles C4'-P-C4' energy: -134.143 flat angles P-C4'-P energy: -90.084 tors. eta vs tors. theta energy: -128.536 Dist. restrs. and SS energy: 8.582 (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: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2943.112862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.112862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.336182 (E_RNA) where: Base-Base interactions energy: -2040.599 where: short stacking energy: -831.056 Base-Backbone interact. energy: -1.977 local terms energy: -901.760090 where: bonds (distance) C4'-P energy: -163.110 bonds (distance) P-C4' energy: -182.100 flat angles C4'-P-C4' energy: -184.482 flat angles P-C4'-P energy: -134.406 tors. eta vs tors. theta energy: -237.663 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2824.866494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.866494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.108865 (E_RNA) where: Base-Base interactions energy: -1937.364 where: short stacking energy: -836.670 Base-Backbone interact. energy: 0.742 local terms energy: -889.486834 where: bonds (distance) C4'-P energy: -166.034 bonds (distance) P-C4' energy: -168.779 flat angles C4'-P-C4' energy: -195.596 flat angles P-C4'-P energy: -118.698 tors. eta vs tors. theta energy: -240.379 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2751.219861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.219861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.524435 (E_RNA) where: Base-Base interactions energy: -1903.472 where: short stacking energy: -792.478 Base-Backbone interact. energy: 8.686 local terms energy: -857.739130 where: bonds (distance) C4'-P energy: -165.955 bonds (distance) P-C4' energy: -144.709 flat angles C4'-P-C4' energy: -183.994 flat angles P-C4'-P energy: -120.345 tors. eta vs tors. theta energy: -242.735 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2542.331352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.331352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.691418 (E_RNA) where: Base-Base interactions energy: -1747.340 where: short stacking energy: -725.752 Base-Backbone interact. energy: -5.147 local terms energy: -792.204060 where: bonds (distance) C4'-P energy: -140.138 bonds (distance) P-C4' energy: -172.338 flat angles C4'-P-C4' energy: -163.781 flat angles P-C4'-P energy: -112.506 tors. eta vs tors. theta energy: -203.441 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: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2421.811728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.811728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.307394 (E_RNA) where: Base-Base interactions energy: -1640.118 where: short stacking energy: -703.352 Base-Backbone interact. energy: 1.449 local terms energy: -785.638586 where: bonds (distance) C4'-P energy: -152.007 bonds (distance) P-C4' energy: -162.938 flat angles C4'-P-C4' energy: -158.165 flat angles P-C4'-P energy: -108.095 tors. eta vs tors. theta energy: -204.434 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -2287.623795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.623795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.415392 (E_RNA) where: Base-Base interactions energy: -1551.392 where: short stacking energy: -675.426 Base-Backbone interact. energy: -4.493 local terms energy: -733.530758 where: bonds (distance) C4'-P energy: -118.360 bonds (distance) P-C4' energy: -152.729 flat angles C4'-P-C4' energy: -174.234 flat angles P-C4'-P energy: -109.740 tors. eta vs tors. theta energy: -178.467 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -2166.533918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.533918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.462575 (E_RNA) where: Base-Base interactions energy: -1483.324 where: short stacking energy: -651.116 Base-Backbone interact. energy: -1.284 local terms energy: -683.855160 where: bonds (distance) C4'-P energy: -124.305 bonds (distance) P-C4' energy: -152.245 flat angles C4'-P-C4' energy: -137.480 flat angles P-C4'-P energy: -89.091 tors. eta vs tors. theta energy: -180.734 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -2107.863830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.863830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.157428 (E_RNA) where: Base-Base interactions energy: -1436.856 where: short stacking energy: -619.478 Base-Backbone interact. energy: -0.129 local terms energy: -675.172318 where: bonds (distance) C4'-P energy: -136.599 bonds (distance) P-C4' energy: -129.152 flat angles C4'-P-C4' energy: -145.480 flat angles P-C4'-P energy: -96.462 tors. eta vs tors. theta energy: -167.480 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1920.789254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.789254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.127546 (E_RNA) where: Base-Base interactions energy: -1295.954 where: short stacking energy: -546.733 Base-Backbone interact. energy: -1.428 local terms energy: -625.745054 where: bonds (distance) C4'-P energy: -120.328 bonds (distance) P-C4' energy: -127.311 flat angles C4'-P-C4' energy: -148.186 flat angles P-C4'-P energy: -106.704 tors. eta vs tors. theta energy: -123.215 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: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1798.879897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.879897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.756781 (E_RNA) where: Base-Base interactions energy: -1241.338 where: short stacking energy: -535.323 Base-Backbone interact. energy: 1.438 local terms energy: -574.856986 where: bonds (distance) C4'-P energy: -103.764 bonds (distance) P-C4' energy: -130.525 flat angles C4'-P-C4' energy: -133.193 flat angles P-C4'-P energy: -84.391 tors. eta vs tors. theta energy: -122.984 Dist. restrs. and SS energy: 15.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2892.615560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.615560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.172618 (E_RNA) where: Base-Base interactions energy: -2028.181 where: short stacking energy: -840.094 Base-Backbone interact. energy: -1.364 local terms energy: -865.627041 where: bonds (distance) C4'-P energy: -153.091 bonds (distance) P-C4' energy: -152.923 flat angles C4'-P-C4' energy: -178.264 flat angles P-C4'-P energy: -134.607 tors. eta vs tors. theta energy: -246.742 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2793.025747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.025747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.470452 (E_RNA) where: Base-Base interactions energy: -1925.752 where: short stacking energy: -832.144 Base-Backbone interact. energy: 5.116 local terms energy: -873.834941 where: bonds (distance) C4'-P energy: -149.433 bonds (distance) P-C4' energy: -161.379 flat angles C4'-P-C4' energy: -184.769 flat angles P-C4'-P energy: -140.374 tors. eta vs tors. theta energy: -237.879 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2702.321028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.321028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.076016 (E_RNA) where: Base-Base interactions energy: -1836.743 where: short stacking energy: -788.707 Base-Backbone interact. energy: -6.752 local terms energy: -860.580704 where: bonds (distance) C4'-P energy: -164.810 bonds (distance) P-C4' energy: -164.910 flat angles C4'-P-C4' energy: -177.072 flat angles P-C4'-P energy: -114.611 tors. eta vs tors. theta energy: -239.178 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2504.720318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.720318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.274948 (E_RNA) where: Base-Base interactions energy: -1718.522 where: short stacking energy: -731.370 Base-Backbone interact. energy: -1.494 local terms energy: -785.259464 where: bonds (distance) C4'-P energy: -133.287 bonds (distance) P-C4' energy: -146.670 flat angles C4'-P-C4' energy: -168.981 flat angles P-C4'-P energy: -116.898 tors. eta vs tors. theta energy: -219.424 Dist. restrs. and SS energy: 0.555 (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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2436.274310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.274310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.596559 (E_RNA) where: Base-Base interactions energy: -1682.840 where: short stacking energy: -706.136 Base-Backbone interact. energy: -1.763 local terms energy: -753.992818 where: bonds (distance) C4'-P energy: -141.408 bonds (distance) P-C4' energy: -157.532 flat angles C4'-P-C4' energy: -156.790 flat angles P-C4'-P energy: -109.485 tors. eta vs tors. theta energy: -188.778 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2284.263354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.263354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.574068 (E_RNA) where: Base-Base interactions energy: -1538.804 where: short stacking energy: -656.596 Base-Backbone interact. energy: 0.503 local terms energy: -748.273718 where: bonds (distance) C4'-P energy: -126.407 bonds (distance) P-C4' energy: -164.075 flat angles C4'-P-C4' energy: -160.540 flat angles P-C4'-P energy: -105.595 tors. eta vs tors. theta energy: -191.658 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -2202.202509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.202509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.924201 (E_RNA) where: Base-Base interactions energy: -1486.679 where: short stacking energy: -644.180 Base-Backbone interact. energy: 0.561 local terms energy: -717.805961 where: bonds (distance) C4'-P energy: -137.326 bonds (distance) P-C4' energy: -136.521 flat angles C4'-P-C4' energy: -169.986 flat angles P-C4'-P energy: -100.736 tors. eta vs tors. theta energy: -173.237 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -2102.264983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.264983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.375311 (E_RNA) where: Base-Base interactions energy: -1467.434 where: short stacking energy: -593.994 Base-Backbone interact. energy: 4.266 local terms energy: -641.207294 where: bonds (distance) C4'-P energy: -123.619 bonds (distance) P-C4' energy: -131.394 flat angles C4'-P-C4' energy: -153.269 flat angles P-C4'-P energy: -74.185 tors. eta vs tors. theta energy: -158.740 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: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1951.321443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.321443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.442956 (E_RNA) where: Base-Base interactions energy: -1338.624 where: short stacking energy: -553.974 Base-Backbone interact. energy: 1.734 local terms energy: -616.552593 where: bonds (distance) C4'-P energy: -123.393 bonds (distance) P-C4' energy: -135.059 flat angles C4'-P-C4' energy: -144.712 flat angles P-C4'-P energy: -68.906 tors. eta vs tors. theta energy: -144.483 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1841.637883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.637883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.944078 (E_RNA) where: Base-Base interactions energy: -1275.322 where: short stacking energy: -509.123 Base-Backbone interact. energy: 6.237 local terms energy: -575.859011 where: bonds (distance) C4'-P energy: -121.726 bonds (distance) P-C4' energy: -133.758 flat angles C4'-P-C4' energy: -131.944 flat angles P-C4'-P energy: -71.869 tors. eta vs tors. theta energy: -116.562 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: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2922.381104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.381104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.743155 (E_RNA) where: Base-Base interactions energy: -2053.626 where: short stacking energy: -847.675 Base-Backbone interact. energy: 0.356 local terms energy: -871.472983 where: bonds (distance) C4'-P energy: -160.633 bonds (distance) P-C4' energy: -165.056 flat angles C4'-P-C4' energy: -173.184 flat angles P-C4'-P energy: -129.752 tors. eta vs tors. theta energy: -242.848 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: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2783.273091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.273091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.670296 (E_RNA) where: Base-Base interactions energy: -1929.490 where: short stacking energy: -803.542 Base-Backbone interact. energy: -2.911 local terms energy: -852.268626 where: bonds (distance) C4'-P energy: -163.229 bonds (distance) P-C4' energy: -127.148 flat angles C4'-P-C4' energy: -192.929 flat angles P-C4'-P energy: -130.756 tors. eta vs tors. theta energy: -238.206 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2682.207859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.207859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.225404 (E_RNA) where: Base-Base interactions energy: -1866.018 where: short stacking energy: -783.379 Base-Backbone interact. energy: -4.695 local terms energy: -813.512334 where: bonds (distance) C4'-P energy: -137.622 bonds (distance) P-C4' energy: -141.343 flat angles C4'-P-C4' energy: -175.774 flat angles P-C4'-P energy: -120.812 tors. eta vs tors. theta energy: -237.961 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2460.466860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.466860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.006211 (E_RNA) where: Base-Base interactions energy: -1676.543 where: short stacking energy: -708.420 Base-Backbone interact. energy: -1.953 local terms energy: -783.510307 where: bonds (distance) C4'-P energy: -143.452 bonds (distance) P-C4' energy: -163.168 flat angles C4'-P-C4' energy: -161.413 flat angles P-C4'-P energy: -118.017 tors. eta vs tors. theta energy: -197.460 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: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -2418.113588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.113588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.870581 (E_RNA) where: Base-Base interactions energy: -1690.171 where: short stacking energy: -707.718 Base-Backbone interact. energy: 1.549 local terms energy: -731.248229 where: bonds (distance) C4'-P energy: -122.050 bonds (distance) P-C4' energy: -136.743 flat angles C4'-P-C4' energy: -167.070 flat angles P-C4'-P energy: -111.590 tors. eta vs tors. theta energy: -193.795 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2283.603977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.603977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.785030 (E_RNA) where: Base-Base interactions energy: -1553.207 where: short stacking energy: -667.808 Base-Backbone interact. energy: -1.461 local terms energy: -731.117245 where: bonds (distance) C4'-P energy: -131.777 bonds (distance) P-C4' energy: -140.155 flat angles C4'-P-C4' energy: -156.891 flat angles P-C4'-P energy: -108.932 tors. eta vs tors. theta energy: -193.362 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2192.559054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.559054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.914746 (E_RNA) where: Base-Base interactions energy: -1474.420 where: short stacking energy: -637.050 Base-Backbone interact. energy: -3.435 local terms energy: -717.059642 where: bonds (distance) C4'-P energy: -134.310 bonds (distance) P-C4' energy: -141.847 flat angles C4'-P-C4' energy: -151.214 flat angles P-C4'-P energy: -115.004 tors. eta vs tors. theta energy: -174.684 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -2130.810030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.810030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.929349 (E_RNA) where: Base-Base interactions energy: -1463.000 where: short stacking energy: -622.636 Base-Backbone interact. energy: -0.582 local terms energy: -671.347673 where: bonds (distance) C4'-P energy: -130.772 bonds (distance) P-C4' energy: -133.038 flat angles C4'-P-C4' energy: -154.500 flat angles P-C4'-P energy: -104.842 tors. eta vs tors. theta energy: -148.196 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1971.082959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.082959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.213396 (E_RNA) where: Base-Base interactions energy: -1334.210 where: short stacking energy: -554.611 Base-Backbone interact. energy: -0.167 local terms energy: -639.836437 where: bonds (distance) C4'-P energy: -134.004 bonds (distance) P-C4' energy: -136.396 flat angles C4'-P-C4' energy: -156.454 flat angles P-C4'-P energy: -81.429 tors. eta vs tors. theta energy: -131.554 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: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1836.002856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.002856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.009060 (E_RNA) where: Base-Base interactions energy: -1223.184 where: short stacking energy: -487.117 Base-Backbone interact. energy: 1.798 local terms energy: -617.623269 where: bonds (distance) C4'-P energy: -129.084 bonds (distance) P-C4' energy: -141.172 flat angles C4'-P-C4' energy: -139.480 flat angles P-C4'-P energy: -82.823 tors. eta vs tors. theta energy: -125.064 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: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2922.548742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.548742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.186494 (E_RNA) where: Base-Base interactions energy: -2048.928 where: short stacking energy: -825.923 Base-Backbone interact. energy: 1.408 local terms energy: -877.666653 where: bonds (distance) C4'-P energy: -148.726 bonds (distance) P-C4' energy: -170.464 flat angles C4'-P-C4' energy: -188.792 flat angles P-C4'-P energy: -129.698 tors. eta vs tors. theta energy: -239.986 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: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2774.398499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.398499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.832033 (E_RNA) where: Base-Base interactions energy: -1940.491 where: short stacking energy: -830.662 Base-Backbone interact. energy: -2.518 local terms energy: -832.822429 where: bonds (distance) C4'-P energy: -137.438 bonds (distance) P-C4' energy: -159.250 flat angles C4'-P-C4' energy: -182.194 flat angles P-C4'-P energy: -112.721 tors. eta vs tors. theta energy: -241.219 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2631.680626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.680626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.124172 (E_RNA) where: Base-Base interactions energy: -1799.918 where: short stacking energy: -749.054 Base-Backbone interact. energy: 2.649 local terms energy: -835.854879 where: bonds (distance) C4'-P energy: -160.236 bonds (distance) P-C4' energy: -140.236 flat angles C4'-P-C4' energy: -175.500 flat angles P-C4'-P energy: -130.539 tors. eta vs tors. theta energy: -229.343 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: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2498.860016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.860016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.047672 (E_RNA) where: Base-Base interactions energy: -1715.418 where: short stacking energy: -714.049 Base-Backbone interact. energy: -4.694 local terms energy: -779.935099 where: bonds (distance) C4'-P energy: -155.094 bonds (distance) P-C4' energy: -127.377 flat angles C4'-P-C4' energy: -191.596 flat angles P-C4'-P energy: -101.642 tors. eta vs tors. theta energy: -204.227 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2403.766421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.766421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.515864 (E_RNA) where: Base-Base interactions energy: -1631.017 where: short stacking energy: -690.128 Base-Backbone interact. energy: 6.657 local terms energy: -781.156392 where: bonds (distance) C4'-P energy: -161.744 bonds (distance) P-C4' energy: -149.371 flat angles C4'-P-C4' energy: -149.835 flat angles P-C4'-P energy: -122.984 tors. eta vs tors. theta energy: -197.222 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2271.124899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.124899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.619287 (E_RNA) where: Base-Base interactions energy: -1531.856 where: short stacking energy: -644.684 Base-Backbone interact. energy: -2.889 local terms energy: -739.874736 where: bonds (distance) C4'-P energy: -140.092 bonds (distance) P-C4' energy: -164.257 flat angles C4'-P-C4' energy: -157.182 flat angles P-C4'-P energy: -96.908 tors. eta vs tors. theta energy: -181.436 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -2140.371489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.371489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.790292 (E_RNA) where: Base-Base interactions energy: -1450.235 where: short stacking energy: -612.001 Base-Backbone interact. energy: 1.500 local terms energy: -694.055962 where: bonds (distance) C4'-P energy: -137.994 bonds (distance) P-C4' energy: -154.743 flat angles C4'-P-C4' energy: -149.227 flat angles P-C4'-P energy: -85.360 tors. eta vs tors. theta energy: -166.733 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -2064.931656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.931656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.744861 (E_RNA) where: Base-Base interactions energy: -1432.031 where: short stacking energy: -580.021 Base-Backbone interact. energy: 1.671 local terms energy: -637.385306 where: bonds (distance) C4'-P energy: -107.084 bonds (distance) P-C4' energy: -143.512 flat angles C4'-P-C4' energy: -130.942 flat angles P-C4'-P energy: -104.053 tors. eta vs tors. theta energy: -151.795 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1910.205147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.205147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.812162 (E_RNA) where: Base-Base interactions energy: -1269.353 where: short stacking energy: -549.860 Base-Backbone interact. energy: 0.686 local terms energy: -644.145069 where: bonds (distance) C4'-P energy: -138.715 bonds (distance) P-C4' energy: -153.293 flat angles C4'-P-C4' energy: -129.604 flat angles P-C4'-P energy: -85.522 tors. eta vs tors. theta energy: -137.010 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: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1878.500648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.500648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.577944 (E_RNA) where: Base-Base interactions energy: -1288.554 where: short stacking energy: -496.405 Base-Backbone interact. energy: -3.351 local terms energy: -589.672251 where: bonds (distance) C4'-P energy: -102.749 bonds (distance) P-C4' energy: -149.391 flat angles C4'-P-C4' energy: -138.448 flat angles P-C4'-P energy: -95.380 tors. eta vs tors. theta energy: -103.705 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2922.704097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.704097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.151658 (E_RNA) where: Base-Base interactions energy: -2033.425 where: short stacking energy: -845.158 Base-Backbone interact. energy: -4.708 local terms energy: -888.019361 where: bonds (distance) C4'-P energy: -155.698 bonds (distance) P-C4' energy: -171.571 flat angles C4'-P-C4' energy: -192.531 flat angles P-C4'-P energy: -126.996 tors. eta vs tors. theta energy: -241.224 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2774.667724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.667724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.277151 (E_RNA) where: Base-Base interactions energy: -1927.352 where: short stacking energy: -792.928 Base-Backbone interact. energy: 3.644 local terms energy: -853.569676 where: bonds (distance) C4'-P energy: -152.380 bonds (distance) P-C4' energy: -176.218 flat angles C4'-P-C4' energy: -173.492 flat angles P-C4'-P energy: -119.772 tors. eta vs tors. theta energy: -231.708 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2673.928211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.928211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.806675 (E_RNA) where: Base-Base interactions energy: -1839.851 where: short stacking energy: -779.470 Base-Backbone interact. energy: -2.260 local terms energy: -833.695251 where: bonds (distance) C4'-P energy: -157.669 bonds (distance) P-C4' energy: -158.420 flat angles C4'-P-C4' energy: -179.394 flat angles P-C4'-P energy: -103.424 tors. eta vs tors. theta energy: -234.789 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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2545.766240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.766240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.395473 (E_RNA) where: Base-Base interactions energy: -1747.478 where: short stacking energy: -766.423 Base-Backbone interact. energy: -1.679 local terms energy: -798.237719 where: bonds (distance) C4'-P energy: -137.744 bonds (distance) P-C4' energy: -143.007 flat angles C4'-P-C4' energy: -178.000 flat angles P-C4'-P energy: -118.545 tors. eta vs tors. theta energy: -220.942 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2398.408328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.408328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.162847 (E_RNA) where: Base-Base interactions energy: -1652.636 where: short stacking energy: -686.896 Base-Backbone interact. energy: 5.800 local terms energy: -753.326806 where: bonds (distance) C4'-P energy: -148.925 bonds (distance) P-C4' energy: -126.618 flat angles C4'-P-C4' energy: -162.045 flat angles P-C4'-P energy: -115.489 tors. eta vs tors. theta energy: -200.249 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -2279.948757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.948757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.538986 (E_RNA) where: Base-Base interactions energy: -1541.641 where: short stacking energy: -656.929 Base-Backbone interact. energy: -1.429 local terms energy: -739.469587 where: bonds (distance) C4'-P energy: -147.298 bonds (distance) P-C4' energy: -136.179 flat angles C4'-P-C4' energy: -171.499 flat angles P-C4'-P energy: -98.889 tors. eta vs tors. theta energy: -185.604 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -2125.277088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.277088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.389428 (E_RNA) where: Base-Base interactions energy: -1440.471 where: short stacking energy: -613.458 Base-Backbone interact. energy: -5.250 local terms energy: -681.668104 where: bonds (distance) C4'-P energy: -129.761 bonds (distance) P-C4' energy: -133.553 flat angles C4'-P-C4' energy: -155.094 flat angles P-C4'-P energy: -91.865 tors. eta vs tors. theta energy: -171.395 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: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -2092.782970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.782970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.505255 (E_RNA) where: Base-Base interactions energy: -1454.978 where: short stacking energy: -601.694 Base-Backbone interact. energy: 5.966 local terms energy: -646.493380 where: bonds (distance) C4'-P energy: -119.748 bonds (distance) P-C4' energy: -121.537 flat angles C4'-P-C4' energy: -149.594 flat angles P-C4'-P energy: -89.164 tors. eta vs tors. theta energy: -166.450 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: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1990.511661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.511661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.531369 (E_RNA) where: Base-Base interactions energy: -1374.935 where: short stacking energy: -576.103 Base-Backbone interact. energy: 0.358 local terms energy: -616.954860 where: bonds (distance) C4'-P energy: -108.512 bonds (distance) P-C4' energy: -142.529 flat angles C4'-P-C4' energy: -134.892 flat angles P-C4'-P energy: -77.479 tors. eta vs tors. theta energy: -153.543 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1837.860146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.860146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.915239 (E_RNA) where: Base-Base interactions energy: -1273.883 where: short stacking energy: -531.523 Base-Backbone interact. energy: 6.967 local terms energy: -573.999861 where: bonds (distance) C4'-P energy: -98.452 bonds (distance) P-C4' energy: -131.829 flat angles C4'-P-C4' energy: -137.653 flat angles P-C4'-P energy: -84.144 tors. eta vs tors. theta energy: -121.921 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2893.453817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.453817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.974077 (E_RNA) where: Base-Base interactions energy: -2020.600 where: short stacking energy: -832.907 Base-Backbone interact. energy: 0.573 local terms energy: -875.947223 where: bonds (distance) C4'-P energy: -151.550 bonds (distance) P-C4' energy: -163.370 flat angles C4'-P-C4' energy: -194.022 flat angles P-C4'-P energy: -132.712 tors. eta vs tors. theta energy: -234.293 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2821.342872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.342872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.485781 (E_RNA) where: Base-Base interactions energy: -1979.561 where: short stacking energy: -827.995 Base-Backbone interact. energy: -3.748 local terms energy: -839.176235 where: bonds (distance) C4'-P energy: -136.656 bonds (distance) P-C4' energy: -159.685 flat angles C4'-P-C4' energy: -184.078 flat angles P-C4'-P energy: -125.068 tors. eta vs tors. theta energy: -233.689 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2693.391684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.391684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.416938 (E_RNA) where: Base-Base interactions energy: -1856.464 where: short stacking energy: -789.103 Base-Backbone interact. energy: -7.721 local terms energy: -831.231238 where: bonds (distance) C4'-P energy: -129.609 bonds (distance) P-C4' energy: -165.359 flat angles C4'-P-C4' energy: -179.972 flat angles P-C4'-P energy: -121.731 tors. eta vs tors. theta energy: -234.562 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2528.414055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.414055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.897681 (E_RNA) where: Base-Base interactions energy: -1738.091 where: short stacking energy: -706.246 Base-Backbone interact. energy: -3.360 local terms energy: -788.446390 where: bonds (distance) C4'-P energy: -152.984 bonds (distance) P-C4' energy: -129.512 flat angles C4'-P-C4' energy: -188.051 flat angles P-C4'-P energy: -107.579 tors. eta vs tors. theta energy: -210.321 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -2411.837103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.837103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.369679 (E_RNA) where: Base-Base interactions energy: -1657.536 where: short stacking energy: -715.851 Base-Backbone interact. energy: 1.771 local terms energy: -758.604726 where: bonds (distance) C4'-P energy: -139.960 bonds (distance) P-C4' energy: -165.655 flat angles C4'-P-C4' energy: -160.598 flat angles P-C4'-P energy: -94.776 tors. eta vs tors. theta energy: -197.616 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: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -2305.791855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.791855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.462615 (E_RNA) where: Base-Base interactions energy: -1595.060 where: short stacking energy: -687.435 Base-Backbone interact. energy: -0.875 local terms energy: -711.528120 where: bonds (distance) C4'-P energy: -126.095 bonds (distance) P-C4' energy: -130.052 flat angles C4'-P-C4' energy: -175.100 flat angles P-C4'-P energy: -94.324 tors. eta vs tors. theta energy: -185.957 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -2169.106269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.106269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.224906 (E_RNA) where: Base-Base interactions energy: -1496.465 where: short stacking energy: -628.436 Base-Backbone interact. energy: 1.093 local terms energy: -675.853028 where: bonds (distance) C4'-P energy: -124.366 bonds (distance) P-C4' energy: -142.220 flat angles C4'-P-C4' energy: -156.334 flat angles P-C4'-P energy: -77.987 tors. eta vs tors. theta energy: -174.946 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -2115.433673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.433673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.388103 (E_RNA) where: Base-Base interactions energy: -1478.258 where: short stacking energy: -608.744 Base-Backbone interact. energy: -0.553 local terms energy: -638.577469 where: bonds (distance) C4'-P energy: -127.755 bonds (distance) P-C4' energy: -126.441 flat angles C4'-P-C4' energy: -134.841 flat angles P-C4'-P energy: -95.929 tors. eta vs tors. theta energy: -153.611 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1930.091687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.091687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.941422 (E_RNA) where: Base-Base interactions energy: -1309.996 where: short stacking energy: -551.183 Base-Backbone interact. energy: 1.319 local terms energy: -623.264697 where: bonds (distance) C4'-P energy: -135.301 bonds (distance) P-C4' energy: -112.860 flat angles C4'-P-C4' energy: -147.607 flat angles P-C4'-P energy: -90.079 tors. eta vs tors. theta energy: -137.418 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1886.892876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.892876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.272179 (E_RNA) where: Base-Base interactions energy: -1289.213 where: short stacking energy: -542.960 Base-Backbone interact. energy: -1.956 local terms energy: -600.103108 where: bonds (distance) C4'-P energy: -106.313 bonds (distance) P-C4' energy: -137.385 flat angles C4'-P-C4' energy: -140.177 flat angles P-C4'-P energy: -94.659 tors. eta vs tors. theta energy: -121.570 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: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2927.936351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.936351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.107747 (E_RNA) where: Base-Base interactions energy: -2039.760 where: short stacking energy: -840.199 Base-Backbone interact. energy: -0.152 local terms energy: -890.195136 where: bonds (distance) C4'-P energy: -165.789 bonds (distance) P-C4' energy: -167.819 flat angles C4'-P-C4' energy: -187.424 flat angles P-C4'-P energy: -128.754 tors. eta vs tors. theta energy: -240.410 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2816.363793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.363793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.650420 (E_RNA) where: Base-Base interactions energy: -1941.227 where: short stacking energy: -796.623 Base-Backbone interact. energy: -3.732 local terms energy: -872.691682 where: bonds (distance) C4'-P energy: -166.909 bonds (distance) P-C4' energy: -162.998 flat angles C4'-P-C4' energy: -182.377 flat angles P-C4'-P energy: -120.417 tors. eta vs tors. theta energy: -239.991 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2683.247574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.247574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.801583 (E_RNA) where: Base-Base interactions energy: -1872.526 where: short stacking energy: -773.378 Base-Backbone interact. energy: -2.024 local terms energy: -809.251639 where: bonds (distance) C4'-P energy: -142.957 bonds (distance) P-C4' energy: -152.574 flat angles C4'-P-C4' energy: -177.923 flat angles P-C4'-P energy: -109.601 tors. eta vs tors. theta energy: -226.196 Dist. restrs. and SS energy: 0.554 (S_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: 374 Temperature: 1.050000 Total energy: -2545.476055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.476055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.524741 (E_RNA) where: Base-Base interactions energy: -1762.226 where: short stacking energy: -735.860 Base-Backbone interact. energy: 2.084 local terms energy: -787.382167 where: bonds (distance) C4'-P energy: -156.139 bonds (distance) P-C4' energy: -137.979 flat angles C4'-P-C4' energy: -163.754 flat angles P-C4'-P energy: -105.428 tors. eta vs tors. theta energy: -224.082 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2431.185731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.185731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.912285 (E_RNA) where: Base-Base interactions energy: -1692.970 where: short stacking energy: -720.932 Base-Backbone interact. energy: 5.335 local terms energy: -746.276979 where: bonds (distance) C4'-P energy: -118.844 bonds (distance) P-C4' energy: -135.439 flat angles C4'-P-C4' energy: -183.122 flat angles P-C4'-P energy: -102.872 tors. eta vs tors. theta energy: -206.001 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2361.075352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.075352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.732773 (E_RNA) where: Base-Base interactions energy: -1582.825 where: short stacking energy: -695.752 Base-Backbone interact. energy: 1.285 local terms energy: -783.193280 where: bonds (distance) C4'-P energy: -137.853 bonds (distance) P-C4' energy: -141.918 flat angles C4'-P-C4' energy: -169.366 flat angles P-C4'-P energy: -135.464 tors. eta vs tors. theta energy: -198.592 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2175.290854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.290854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.222205 (E_RNA) where: Base-Base interactions energy: -1467.219 where: short stacking energy: -626.896 Base-Backbone interact. energy: -2.322 local terms energy: -708.681038 where: bonds (distance) C4'-P energy: -122.257 bonds (distance) P-C4' energy: -147.344 flat angles C4'-P-C4' energy: -162.680 flat angles P-C4'-P energy: -97.390 tors. eta vs tors. theta energy: -179.010 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: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -2053.974568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.974568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.521839 (E_RNA) where: Base-Base interactions energy: -1368.992 where: short stacking energy: -576.062 Base-Backbone interact. energy: -2.567 local terms energy: -685.962559 where: bonds (distance) C4'-P energy: -149.710 bonds (distance) P-C4' energy: -136.356 flat angles C4'-P-C4' energy: -156.377 flat angles P-C4'-P energy: -92.165 tors. eta vs tors. theta energy: -151.355 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: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1925.461228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.461228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.519321 (E_RNA) where: Base-Base interactions energy: -1288.033 where: short stacking energy: -555.310 Base-Backbone interact. energy: 0.698 local terms energy: -643.184011 where: bonds (distance) C4'-P energy: -127.342 bonds (distance) P-C4' energy: -148.360 flat angles C4'-P-C4' energy: -157.784 flat angles P-C4'-P energy: -72.349 tors. eta vs tors. theta energy: -137.350 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1871.679262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.679262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.389437 (E_RNA) where: Base-Base interactions energy: -1250.801 where: short stacking energy: -543.572 Base-Backbone interact. energy: 0.319 local terms energy: -624.907221 where: bonds (distance) C4'-P energy: -108.964 bonds (distance) P-C4' energy: -133.494 flat angles C4'-P-C4' energy: -142.651 flat angles P-C4'-P energy: -85.007 tors. eta vs tors. theta energy: -154.790 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: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2931.887168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.887168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.428975 (E_RNA) where: Base-Base interactions energy: -2050.267 where: short stacking energy: -860.288 Base-Backbone interact. energy: -4.147 local terms energy: -880.015293 where: bonds (distance) C4'-P energy: -158.969 bonds (distance) P-C4' energy: -166.136 flat angles C4'-P-C4' energy: -186.094 flat angles P-C4'-P energy: -128.631 tors. eta vs tors. theta energy: -240.185 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: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2840.285359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.285359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.235001 (E_RNA) where: Base-Base interactions energy: -1981.649 where: short stacking energy: -826.268 Base-Backbone interact. energy: 0.374 local terms energy: -860.960361 where: bonds (distance) C4'-P energy: -159.311 bonds (distance) P-C4' energy: -169.180 flat angles C4'-P-C4' energy: -174.985 flat angles P-C4'-P energy: -117.166 tors. eta vs tors. theta energy: -240.319 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: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2673.714895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.714895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.826729 (E_RNA) where: Base-Base interactions energy: -1844.794 where: short stacking energy: -782.720 Base-Backbone interact. energy: 3.373 local terms energy: -833.405206 where: bonds (distance) C4'-P energy: -144.803 bonds (distance) P-C4' energy: -147.106 flat angles C4'-P-C4' energy: -183.845 flat angles P-C4'-P energy: -131.910 tors. eta vs tors. theta energy: -225.741 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2522.824431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.824431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.968395 (E_RNA) where: Base-Base interactions energy: -1727.737 where: short stacking energy: -729.482 Base-Backbone interact. energy: -0.466 local terms energy: -796.766321 where: bonds (distance) C4'-P energy: -158.492 bonds (distance) P-C4' energy: -156.855 flat angles C4'-P-C4' energy: -176.431 flat angles P-C4'-P energy: -101.300 tors. eta vs tors. theta energy: -203.688 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2486.763186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.763186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.556101 (E_RNA) where: Base-Base interactions energy: -1696.282 where: short stacking energy: -729.543 Base-Backbone interact. energy: 1.496 local terms energy: -794.769760 where: bonds (distance) C4'-P energy: -149.414 bonds (distance) P-C4' energy: -150.274 flat angles C4'-P-C4' energy: -176.464 flat angles P-C4'-P energy: -108.124 tors. eta vs tors. theta energy: -210.494 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -2297.242615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.242615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.570727 (E_RNA) where: Base-Base interactions energy: -1580.517 where: short stacking energy: -680.573 Base-Backbone interact. energy: -1.189 local terms energy: -718.864181 where: bonds (distance) C4'-P energy: -114.685 bonds (distance) P-C4' energy: -128.658 flat angles C4'-P-C4' energy: -163.836 flat angles P-C4'-P energy: -115.389 tors. eta vs tors. theta energy: -196.297 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -2112.735017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.735017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.810377 (E_RNA) where: Base-Base interactions energy: -1445.225 where: short stacking energy: -628.335 Base-Backbone interact. energy: 0.689 local terms energy: -670.274815 where: bonds (distance) C4'-P energy: -133.747 bonds (distance) P-C4' energy: -147.921 flat angles C4'-P-C4' energy: -144.833 flat angles P-C4'-P energy: -89.515 tors. eta vs tors. theta energy: -154.259 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -2056.212860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.212860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.755471 (E_RNA) where: Base-Base interactions energy: -1369.492 where: short stacking energy: -555.329 Base-Backbone interact. energy: 0.533 local terms energy: -688.796706 where: bonds (distance) C4'-P energy: -149.771 bonds (distance) P-C4' energy: -152.666 flat angles C4'-P-C4' energy: -141.793 flat angles P-C4'-P energy: -106.698 tors. eta vs tors. theta energy: -137.868 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1936.323477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.323477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.203418 (E_RNA) where: Base-Base interactions energy: -1325.098 where: short stacking energy: -548.450 Base-Backbone interact. energy: 0.422 local terms energy: -614.526846 where: bonds (distance) C4'-P energy: -126.003 bonds (distance) P-C4' energy: -104.016 flat angles C4'-P-C4' energy: -139.610 flat angles P-C4'-P energy: -92.491 tors. eta vs tors. theta energy: -152.407 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: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1914.357982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.357982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.645897 (E_RNA) where: Base-Base interactions energy: -1331.471 where: short stacking energy: -574.865 Base-Backbone interact. energy: -0.243 local terms energy: -585.931434 where: bonds (distance) C4'-P energy: -126.631 bonds (distance) P-C4' energy: -125.305 flat angles C4'-P-C4' energy: -121.678 flat angles P-C4'-P energy: -72.637 tors. eta vs tors. theta energy: -139.680 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: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2912.146250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.146250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.541901 (E_RNA) where: Base-Base interactions energy: -2018.303 where: short stacking energy: -835.900 Base-Backbone interact. energy: -1.129 local terms energy: -895.109435 where: bonds (distance) C4'-P energy: -162.404 bonds (distance) P-C4' energy: -168.509 flat angles C4'-P-C4' energy: -188.394 flat angles P-C4'-P energy: -133.369 tors. eta vs tors. theta energy: -242.434 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: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2827.278350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.278350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.390346 (E_RNA) where: Base-Base interactions energy: -1967.692 where: short stacking energy: -825.594 Base-Backbone interact. energy: 5.362 local terms energy: -866.060938 where: bonds (distance) C4'-P energy: -159.419 bonds (distance) P-C4' energy: -152.043 flat angles C4'-P-C4' energy: -184.462 flat angles P-C4'-P energy: -121.327 tors. eta vs tors. theta energy: -248.809 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2674.039988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.039988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.987448 (E_RNA) where: Base-Base interactions energy: -1867.958 where: short stacking energy: -777.912 Base-Backbone interact. energy: -2.905 local terms energy: -805.124371 where: bonds (distance) C4'-P energy: -140.095 bonds (distance) P-C4' energy: -141.915 flat angles C4'-P-C4' energy: -172.824 flat angles P-C4'-P energy: -120.208 tors. eta vs tors. theta energy: -230.083 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2528.293786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.293786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.047459 (E_RNA) where: Base-Base interactions energy: -1756.130 where: short stacking energy: -713.433 Base-Backbone interact. energy: 5.321 local terms energy: -779.238642 where: bonds (distance) C4'-P energy: -131.121 bonds (distance) P-C4' energy: -151.379 flat angles C4'-P-C4' energy: -183.440 flat angles P-C4'-P energy: -117.326 tors. eta vs tors. theta energy: -195.973 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2406.611409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.611409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.134033 (E_RNA) where: Base-Base interactions energy: -1664.185 where: short stacking energy: -675.047 Base-Backbone interact. energy: 1.291 local terms energy: -745.239445 where: bonds (distance) C4'-P energy: -137.168 bonds (distance) P-C4' energy: -158.026 flat angles C4'-P-C4' energy: -162.632 flat angles P-C4'-P energy: -105.913 tors. eta vs tors. theta energy: -181.500 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2348.986972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.986972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.097481 (E_RNA) where: Base-Base interactions energy: -1598.377 where: short stacking energy: -666.612 Base-Backbone interact. energy: -0.860 local terms energy: -752.860767 where: bonds (distance) C4'-P energy: -130.765 bonds (distance) P-C4' energy: -147.093 flat angles C4'-P-C4' energy: -168.537 flat angles P-C4'-P energy: -108.790 tors. eta vs tors. theta energy: -197.675 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: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -2149.534637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.534637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.643440 (E_RNA) where: Base-Base interactions energy: -1465.685 where: short stacking energy: -625.625 Base-Backbone interact. energy: 0.045 local terms energy: -685.003415 where: bonds (distance) C4'-P energy: -135.405 bonds (distance) P-C4' energy: -134.062 flat angles C4'-P-C4' energy: -143.464 flat angles P-C4'-P energy: -95.095 tors. eta vs tors. theta energy: -176.977 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -2076.318968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.318968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.313803 (E_RNA) where: Base-Base interactions energy: -1387.101 where: short stacking energy: -569.966 Base-Backbone interact. energy: 1.268 local terms energy: -693.480688 where: bonds (distance) C4'-P energy: -116.938 bonds (distance) P-C4' energy: -149.399 flat angles C4'-P-C4' energy: -168.104 flat angles P-C4'-P energy: -103.407 tors. eta vs tors. theta energy: -155.632 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1880.128830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.128830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.763725 (E_RNA) where: Base-Base interactions energy: -1258.471 where: short stacking energy: -543.252 Base-Backbone interact. energy: 2.951 local terms energy: -628.244301 where: bonds (distance) C4'-P energy: -138.991 bonds (distance) P-C4' energy: -137.381 flat angles C4'-P-C4' energy: -136.906 flat angles P-C4'-P energy: -87.086 tors. eta vs tors. theta energy: -127.880 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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1868.561322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.561322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.688944 (E_RNA) where: Base-Base interactions energy: -1275.524 where: short stacking energy: -524.599 Base-Backbone interact. energy: 6.885 local terms energy: -603.050023 where: bonds (distance) C4'-P energy: -120.144 bonds (distance) P-C4' energy: -131.193 flat angles C4'-P-C4' energy: -128.741 flat angles P-C4'-P energy: -95.200 tors. eta vs tors. theta energy: -127.772 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2937.217469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.217469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.292540 (E_RNA) where: Base-Base interactions energy: -2038.638 where: short stacking energy: -845.767 Base-Backbone interact. energy: -0.079 local terms energy: -900.575173 where: bonds (distance) C4'-P energy: -162.055 bonds (distance) P-C4' energy: -153.422 flat angles C4'-P-C4' energy: -193.741 flat angles P-C4'-P energy: -139.731 tors. eta vs tors. theta energy: -251.625 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: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2830.922604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.922604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.441368 (E_RNA) where: Base-Base interactions energy: -1978.431 where: short stacking energy: -813.732 Base-Backbone interact. energy: 3.338 local terms energy: -858.348922 where: bonds (distance) C4'-P energy: -151.369 bonds (distance) P-C4' energy: -155.000 flat angles C4'-P-C4' energy: -181.331 flat angles P-C4'-P energy: -128.751 tors. eta vs tors. theta energy: -241.899 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2694.310586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.310586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.379684 (E_RNA) where: Base-Base interactions energy: -1874.123 where: short stacking energy: -787.061 Base-Backbone interact. energy: -2.082 local terms energy: -819.174630 where: bonds (distance) C4'-P energy: -161.781 bonds (distance) P-C4' energy: -152.613 flat angles C4'-P-C4' energy: -165.544 flat angles P-C4'-P energy: -113.525 tors. eta vs tors. theta energy: -225.712 Dist. restrs. and SS energy: 1.069 (S_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: 377 Temperature: 1.050000 Total energy: -2557.999078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.999078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.690327 (E_RNA) where: Base-Base interactions energy: -1761.285 where: short stacking energy: -736.238 Base-Backbone interact. energy: -1.005 local terms energy: -797.400865 where: bonds (distance) C4'-P energy: -140.611 bonds (distance) P-C4' energy: -165.687 flat angles C4'-P-C4' energy: -169.643 flat angles P-C4'-P energy: -110.510 tors. eta vs tors. theta energy: -210.949 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2378.076284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.076284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.474977 (E_RNA) where: Base-Base interactions energy: -1644.786 where: short stacking energy: -722.666 Base-Backbone interact. energy: 1.876 local terms energy: -737.564660 where: bonds (distance) C4'-P energy: -129.762 bonds (distance) P-C4' energy: -146.065 flat angles C4'-P-C4' energy: -158.225 flat angles P-C4'-P energy: -108.756 tors. eta vs tors. theta energy: -194.757 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2291.373099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.373099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.861487 (E_RNA) where: Base-Base interactions energy: -1566.906 where: short stacking energy: -648.516 Base-Backbone interact. energy: 1.980 local terms energy: -729.934942 where: bonds (distance) C4'-P energy: -129.561 bonds (distance) P-C4' energy: -137.662 flat angles C4'-P-C4' energy: -159.737 flat angles P-C4'-P energy: -104.227 tors. eta vs tors. theta energy: -198.747 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -2244.438397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.438397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.569431 (E_RNA) where: Base-Base interactions energy: -1539.828 where: short stacking energy: -648.765 Base-Backbone interact. energy: -1.430 local terms energy: -704.311623 where: bonds (distance) C4'-P energy: -139.103 bonds (distance) P-C4' energy: -137.233 flat angles C4'-P-C4' energy: -154.051 flat angles P-C4'-P energy: -93.405 tors. eta vs tors. theta energy: -180.520 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1994.133395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.133395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.704933 (E_RNA) where: Base-Base interactions energy: -1353.882 where: short stacking energy: -581.781 Base-Backbone interact. energy: -1.668 local terms energy: -640.154714 where: bonds (distance) C4'-P energy: -113.942 bonds (distance) P-C4' energy: -142.980 flat angles C4'-P-C4' energy: -162.852 flat angles P-C4'-P energy: -83.461 tors. eta vs tors. theta energy: -136.919 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: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1940.397852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.397852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.831540 (E_RNA) where: Base-Base interactions energy: -1301.996 where: short stacking energy: -538.863 Base-Backbone interact. energy: 3.330 local terms energy: -644.165723 where: bonds (distance) C4'-P energy: -131.451 bonds (distance) P-C4' energy: -122.482 flat angles C4'-P-C4' energy: -147.882 flat angles P-C4'-P energy: -99.629 tors. eta vs tors. theta energy: -142.721 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: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1893.944965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.944965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.378057 (E_RNA) where: Base-Base interactions energy: -1291.025 where: short stacking energy: -536.216 Base-Backbone interact. energy: -0.943 local terms energy: -606.409363 where: bonds (distance) C4'-P energy: -107.384 bonds (distance) P-C4' energy: -137.214 flat angles C4'-P-C4' energy: -162.068 flat angles P-C4'-P energy: -68.649 tors. eta vs tors. theta energy: -131.095 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2909.264738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.264738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.257312 (E_RNA) where: Base-Base interactions energy: -2024.108 where: short stacking energy: -827.634 Base-Backbone interact. energy: -1.287 local terms energy: -885.862775 where: bonds (distance) C4'-P energy: -158.077 bonds (distance) P-C4' energy: -160.512 flat angles C4'-P-C4' energy: -190.618 flat angles P-C4'-P energy: -132.187 tors. eta vs tors. theta energy: -244.469 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2844.458489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.458489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.421755 (E_RNA) where: Base-Base interactions energy: -1996.924 where: short stacking energy: -836.435 Base-Backbone interact. energy: 1.102 local terms energy: -850.599208 where: bonds (distance) C4'-P energy: -139.575 bonds (distance) P-C4' energy: -157.417 flat angles C4'-P-C4' energy: -177.223 flat angles P-C4'-P energy: -124.043 tors. eta vs tors. theta energy: -252.341 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2710.618117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.618117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.036926 (E_RNA) where: Base-Base interactions energy: -1889.815 where: short stacking energy: -803.502 Base-Backbone interact. energy: 8.212 local terms energy: -831.433831 where: bonds (distance) C4'-P energy: -163.868 bonds (distance) P-C4' energy: -142.575 flat angles C4'-P-C4' energy: -173.978 flat angles P-C4'-P energy: -121.113 tors. eta vs tors. theta energy: -229.900 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2593.571392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.571392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.549227 (E_RNA) where: Base-Base interactions energy: -1793.040 where: short stacking energy: -760.114 Base-Backbone interact. energy: 2.180 local terms energy: -804.689233 where: bonds (distance) C4'-P energy: -132.267 bonds (distance) P-C4' energy: -168.645 flat angles C4'-P-C4' energy: -172.113 flat angles P-C4'-P energy: -114.417 tors. eta vs tors. theta energy: -217.247 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2445.495261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.495261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.111678 (E_RNA) where: Base-Base interactions energy: -1699.072 where: short stacking energy: -735.064 Base-Backbone interact. energy: -1.082 local terms energy: -747.958213 where: bonds (distance) C4'-P energy: -150.870 bonds (distance) P-C4' energy: -139.940 flat angles C4'-P-C4' energy: -145.540 flat angles P-C4'-P energy: -99.647 tors. eta vs tors. theta energy: -211.961 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: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -2315.734177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.734177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.410613 (E_RNA) where: Base-Base interactions energy: -1584.133 where: short stacking energy: -702.373 Base-Backbone interact. energy: -2.036 local terms energy: -731.242256 where: bonds (distance) C4'-P energy: -132.544 bonds (distance) P-C4' energy: -142.583 flat angles C4'-P-C4' energy: -161.360 flat angles P-C4'-P energy: -93.883 tors. eta vs tors. theta energy: -200.874 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: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -2178.044580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.044580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.818701 (E_RNA) where: Base-Base interactions energy: -1472.514 where: short stacking energy: -629.754 Base-Backbone interact. energy: 0.120 local terms energy: -708.424475 where: bonds (distance) C4'-P energy: -128.094 bonds (distance) P-C4' energy: -154.630 flat angles C4'-P-C4' energy: -151.340 flat angles P-C4'-P energy: -97.442 tors. eta vs tors. theta energy: -176.919 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -2007.161485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.161485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.354838 (E_RNA) where: Base-Base interactions energy: -1369.432 where: short stacking energy: -567.974 Base-Backbone interact. energy: 7.266 local terms energy: -647.188220 where: bonds (distance) C4'-P energy: -126.265 bonds (distance) P-C4' energy: -130.183 flat angles C4'-P-C4' energy: -143.391 flat angles P-C4'-P energy: -96.156 tors. eta vs tors. theta energy: -151.193 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1953.319693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.319693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.983158 (E_RNA) where: Base-Base interactions energy: -1348.566 where: short stacking energy: -553.828 Base-Backbone interact. energy: 1.872 local terms energy: -609.289614 where: bonds (distance) C4'-P energy: -125.019 bonds (distance) P-C4' energy: -122.190 flat angles C4'-P-C4' energy: -126.084 flat angles P-C4'-P energy: -103.326 tors. eta vs tors. theta energy: -132.671 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1891.399455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.399455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.717696 (E_RNA) where: Base-Base interactions energy: -1273.267 where: short stacking energy: -523.462 Base-Backbone interact. energy: -2.437 local terms energy: -620.013662 where: bonds (distance) C4'-P energy: -121.999 bonds (distance) P-C4' energy: -113.946 flat angles C4'-P-C4' energy: -139.055 flat angles P-C4'-P energy: -102.260 tors. eta vs tors. theta energy: -142.754 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2903.643264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.643264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.681659 (E_RNA) where: Base-Base interactions energy: -2021.830 where: short stacking energy: -830.225 Base-Backbone interact. energy: -5.016 local terms energy: -879.835692 where: bonds (distance) C4'-P energy: -152.168 bonds (distance) P-C4' energy: -167.871 flat angles C4'-P-C4' energy: -187.720 flat angles P-C4'-P energy: -130.215 tors. eta vs tors. theta energy: -241.861 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2783.510830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.510830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.056250 (E_RNA) where: Base-Base interactions energy: -1935.578 where: short stacking energy: -842.526 Base-Backbone interact. energy: -4.645 local terms energy: -846.833257 where: bonds (distance) C4'-P energy: -150.943 bonds (distance) P-C4' energy: -155.841 flat angles C4'-P-C4' energy: -185.428 flat angles P-C4'-P energy: -120.967 tors. eta vs tors. theta energy: -233.654 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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2699.875629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.875629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.583616 (E_RNA) where: Base-Base interactions energy: -1862.018 where: short stacking energy: -777.819 Base-Backbone interact. energy: -1.821 local terms energy: -838.744576 where: bonds (distance) C4'-P energy: -140.776 bonds (distance) P-C4' energy: -145.696 flat angles C4'-P-C4' energy: -180.265 flat angles P-C4'-P energy: -137.701 tors. eta vs tors. theta energy: -234.308 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2599.693494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.693494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.820702 (E_RNA) where: Base-Base interactions energy: -1792.416 where: short stacking energy: -755.177 Base-Backbone interact. energy: -0.266 local terms energy: -810.139421 where: bonds (distance) C4'-P energy: -142.612 bonds (distance) P-C4' energy: -157.420 flat angles C4'-P-C4' energy: -179.275 flat angles P-C4'-P energy: -116.709 tors. eta vs tors. theta energy: -214.123 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: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2447.382227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.382227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.097182 (E_RNA) where: Base-Base interactions energy: -1680.859 where: short stacking energy: -696.226 Base-Backbone interact. energy: -3.464 local terms energy: -764.774242 where: bonds (distance) C4'-P energy: -145.732 bonds (distance) P-C4' energy: -145.586 flat angles C4'-P-C4' energy: -167.980 flat angles P-C4'-P energy: -107.337 tors. eta vs tors. theta energy: -198.140 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -2338.935282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.935282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.919063 (E_RNA) where: Base-Base interactions energy: -1616.372 where: short stacking energy: -691.915 Base-Backbone interact. energy: 3.823 local terms energy: -729.370487 where: bonds (distance) C4'-P energy: -152.754 bonds (distance) P-C4' energy: -109.939 flat angles C4'-P-C4' energy: -159.649 flat angles P-C4'-P energy: -108.845 tors. eta vs tors. theta energy: -198.184 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -2176.686738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.686738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.225147 (E_RNA) where: Base-Base interactions energy: -1519.334 where: short stacking energy: -635.914 Base-Backbone interact. energy: 9.804 local terms energy: -669.695288 where: bonds (distance) C4'-P energy: -123.961 bonds (distance) P-C4' energy: -126.688 flat angles C4'-P-C4' energy: -168.216 flat angles P-C4'-P energy: -86.847 tors. eta vs tors. theta energy: -163.982 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1990.015353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.015353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.901584 (E_RNA) where: Base-Base interactions energy: -1384.131 where: short stacking energy: -593.715 Base-Backbone interact. energy: 5.232 local terms energy: -614.002391 where: bonds (distance) C4'-P energy: -120.090 bonds (distance) P-C4' energy: -117.828 flat angles C4'-P-C4' energy: -155.051 flat angles P-C4'-P energy: -76.270 tors. eta vs tors. theta energy: -144.764 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1936.072113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.072113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.793003 (E_RNA) where: Base-Base interactions energy: -1333.308 where: short stacking energy: -564.666 Base-Backbone interact. energy: 0.755 local terms energy: -607.240284 where: bonds (distance) C4'-P energy: -116.795 bonds (distance) P-C4' energy: -117.086 flat angles C4'-P-C4' energy: -143.401 flat angles P-C4'-P energy: -92.646 tors. eta vs tors. theta energy: -137.311 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: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1886.968197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.968197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.145806 (E_RNA) where: Base-Base interactions energy: -1281.749 where: short stacking energy: -557.529 Base-Backbone interact. energy: 1.403 local terms energy: -614.799651 where: bonds (distance) C4'-P energy: -128.059 bonds (distance) P-C4' energy: -121.417 flat angles C4'-P-C4' energy: -142.047 flat angles P-C4'-P energy: -87.271 tors. eta vs tors. theta energy: -136.006 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2942.190606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.190606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.141116 (E_RNA) where: Base-Base interactions energy: -2034.493 where: short stacking energy: -836.147 Base-Backbone interact. energy: -0.275 local terms energy: -909.372979 where: bonds (distance) C4'-P energy: -165.582 bonds (distance) P-C4' energy: -166.469 flat angles C4'-P-C4' energy: -197.615 flat angles P-C4'-P energy: -126.241 tors. eta vs tors. theta energy: -253.465 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: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2829.364636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.364636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.305166 (E_RNA) where: Base-Base interactions energy: -1937.486 where: short stacking energy: -831.814 Base-Backbone interact. energy: -3.084 local terms energy: -890.735119 where: bonds (distance) C4'-P energy: -182.550 bonds (distance) P-C4' energy: -156.014 flat angles C4'-P-C4' energy: -188.925 flat angles P-C4'-P energy: -115.133 tors. eta vs tors. theta energy: -248.113 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: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2701.236504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.236504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.658427 (E_RNA) where: Base-Base interactions energy: -1870.162 where: short stacking energy: -786.464 Base-Backbone interact. energy: 1.703 local terms energy: -835.199156 where: bonds (distance) C4'-P energy: -153.029 bonds (distance) P-C4' energy: -163.554 flat angles C4'-P-C4' energy: -178.122 flat angles P-C4'-P energy: -121.431 tors. eta vs tors. theta energy: -219.063 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2520.804229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.804229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.607249 (E_RNA) where: Base-Base interactions energy: -1734.356 where: short stacking energy: -755.622 Base-Backbone interact. energy: -0.199 local terms energy: -789.053175 where: bonds (distance) C4'-P energy: -154.699 bonds (distance) P-C4' energy: -143.321 flat angles C4'-P-C4' energy: -172.592 flat angles P-C4'-P energy: -100.431 tors. eta vs tors. theta energy: -218.010 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2426.306174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.306174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.556281 (E_RNA) where: Base-Base interactions energy: -1662.297 where: short stacking energy: -675.185 Base-Backbone interact. energy: 0.371 local terms energy: -766.630093 where: bonds (distance) C4'-P energy: -153.300 bonds (distance) P-C4' energy: -152.470 flat angles C4'-P-C4' energy: -167.310 flat angles P-C4'-P energy: -94.210 tors. eta vs tors. theta energy: -199.340 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2376.784503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.784503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.156796 (E_RNA) where: Base-Base interactions energy: -1623.079 where: short stacking energy: -707.279 Base-Backbone interact. energy: -1.277 local terms energy: -753.801409 where: bonds (distance) C4'-P energy: -136.992 bonds (distance) P-C4' energy: -144.138 flat angles C4'-P-C4' energy: -159.699 flat angles P-C4'-P energy: -109.435 tors. eta vs tors. theta energy: -203.538 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -2163.177907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.177907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.963356 (E_RNA) where: Base-Base interactions energy: -1461.436 where: short stacking energy: -586.562 Base-Backbone interact. energy: 2.145 local terms energy: -706.672448 where: bonds (distance) C4'-P energy: -128.236 bonds (distance) P-C4' energy: -148.135 flat angles C4'-P-C4' energy: -174.256 flat angles P-C4'-P energy: -93.164 tors. eta vs tors. theta energy: -162.882 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: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1975.936361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.936361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.661558 (E_RNA) where: Base-Base interactions energy: -1326.468 where: short stacking energy: -583.141 Base-Backbone interact. energy: -1.161 local terms energy: -656.032782 where: bonds (distance) C4'-P energy: -137.389 bonds (distance) P-C4' energy: -134.910 flat angles C4'-P-C4' energy: -144.074 flat angles P-C4'-P energy: -89.029 tors. eta vs tors. theta energy: -150.630 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1893.131098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.131098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.975846 (E_RNA) where: Base-Base interactions energy: -1273.552 where: short stacking energy: -528.178 Base-Backbone interact. energy: -0.963 local terms energy: -622.461387 where: bonds (distance) C4'-P energy: -143.256 bonds (distance) P-C4' energy: -105.497 flat angles C4'-P-C4' energy: -146.135 flat angles P-C4'-P energy: -92.477 tors. eta vs tors. theta energy: -135.096 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1846.988822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.988822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.039484 (E_RNA) where: Base-Base interactions energy: -1290.331 where: short stacking energy: -523.780 Base-Backbone interact. energy: 2.739 local terms energy: -563.447537 where: bonds (distance) C4'-P energy: -89.059 bonds (distance) P-C4' energy: -139.882 flat angles C4'-P-C4' energy: -122.588 flat angles P-C4'-P energy: -86.616 tors. eta vs tors. theta energy: -125.302 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: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2919.961135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.961135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.482472 (E_RNA) where: Base-Base interactions energy: -2052.787 where: short stacking energy: -837.767 Base-Backbone interact. energy: -3.658 local terms energy: -866.037362 where: bonds (distance) C4'-P energy: -151.466 bonds (distance) P-C4' energy: -157.422 flat angles C4'-P-C4' energy: -197.399 flat angles P-C4'-P energy: -117.042 tors. eta vs tors. theta energy: -242.708 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2820.925055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.925055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.268220 (E_RNA) where: Base-Base interactions energy: -1979.105 where: short stacking energy: -820.370 Base-Backbone interact. energy: 0.511 local terms energy: -843.673804 where: bonds (distance) C4'-P energy: -161.002 bonds (distance) P-C4' energy: -164.259 flat angles C4'-P-C4' energy: -178.880 flat angles P-C4'-P energy: -100.837 tors. eta vs tors. theta energy: -238.696 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2698.690456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.690456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.708541 (E_RNA) where: Base-Base interactions energy: -1901.208 where: short stacking energy: -800.976 Base-Backbone interact. energy: 1.181 local terms energy: -800.681641 where: bonds (distance) C4'-P energy: -136.144 bonds (distance) P-C4' energy: -142.673 flat angles C4'-P-C4' energy: -182.893 flat angles P-C4'-P energy: -110.868 tors. eta vs tors. theta energy: -228.104 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2583.879654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.879654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.860144 (E_RNA) where: Base-Base interactions energy: -1782.370 where: short stacking energy: -736.856 Base-Backbone interact. energy: -2.070 local terms energy: -802.419569 where: bonds (distance) C4'-P energy: -145.527 bonds (distance) P-C4' energy: -149.813 flat angles C4'-P-C4' energy: -165.347 flat angles P-C4'-P energy: -121.963 tors. eta vs tors. theta energy: -219.769 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2463.656807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.656807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.606889 (E_RNA) where: Base-Base interactions energy: -1703.674 where: short stacking energy: -721.403 Base-Backbone interact. energy: -1.276 local terms energy: -760.657021 where: bonds (distance) C4'-P energy: -127.129 bonds (distance) P-C4' energy: -155.223 flat angles C4'-P-C4' energy: -167.295 flat angles P-C4'-P energy: -104.692 tors. eta vs tors. theta energy: -206.317 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2315.698222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.698222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.032719 (E_RNA) where: Base-Base interactions energy: -1565.439 where: short stacking energy: -690.594 Base-Backbone interact. energy: -3.010 local terms energy: -749.583601 where: bonds (distance) C4'-P energy: -133.037 bonds (distance) P-C4' energy: -131.662 flat angles C4'-P-C4' energy: -161.368 flat angles P-C4'-P energy: -126.924 tors. eta vs tors. theta energy: -196.593 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -2149.199707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.199707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.007902 (E_RNA) where: Base-Base interactions energy: -1407.500 where: short stacking energy: -590.590 Base-Backbone interact. energy: -4.423 local terms energy: -741.084726 where: bonds (distance) C4'-P energy: -144.987 bonds (distance) P-C4' energy: -146.534 flat angles C4'-P-C4' energy: -166.860 flat angles P-C4'-P energy: -99.467 tors. eta vs tors. theta energy: -183.237 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: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -2002.442045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.442045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.559993 (E_RNA) where: Base-Base interactions energy: -1370.432 where: short stacking energy: -553.780 Base-Backbone interact. energy: 7.236 local terms energy: -641.364321 where: bonds (distance) C4'-P energy: -139.061 bonds (distance) P-C4' energy: -133.848 flat angles C4'-P-C4' energy: -137.041 flat angles P-C4'-P energy: -88.007 tors. eta vs tors. theta energy: -143.406 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1922.523878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.523878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.315309 (E_RNA) where: Base-Base interactions energy: -1321.998 where: short stacking energy: -539.318 Base-Backbone interact. energy: 5.475 local terms energy: -608.792458 where: bonds (distance) C4'-P energy: -130.421 bonds (distance) P-C4' energy: -128.388 flat angles C4'-P-C4' energy: -135.581 flat angles P-C4'-P energy: -70.868 tors. eta vs tors. theta energy: -143.533 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1854.437201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.437201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.094405 (E_RNA) where: Base-Base interactions energy: -1285.532 where: short stacking energy: -533.733 Base-Backbone interact. energy: 6.422 local terms energy: -576.984754 where: bonds (distance) C4'-P energy: -112.243 bonds (distance) P-C4' energy: -128.547 flat angles C4'-P-C4' energy: -135.727 flat angles P-C4'-P energy: -73.626 tors. eta vs tors. theta energy: -126.842 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2869.873084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.873084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.918985 (E_RNA) where: Base-Base interactions energy: -1998.831 where: short stacking energy: -815.894 Base-Backbone interact. energy: -6.313 local terms energy: -867.774697 where: bonds (distance) C4'-P energy: -156.454 bonds (distance) P-C4' energy: -156.073 flat angles C4'-P-C4' energy: -187.732 flat angles P-C4'-P energy: -129.290 tors. eta vs tors. theta energy: -238.226 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2839.510952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.510952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.237303 (E_RNA) where: Base-Base interactions energy: -1971.477 where: short stacking energy: -788.525 Base-Backbone interact. energy: -2.065 local terms energy: -867.695468 where: bonds (distance) C4'-P energy: -165.649 bonds (distance) P-C4' energy: -171.253 flat angles C4'-P-C4' energy: -179.035 flat angles P-C4'-P energy: -114.085 tors. eta vs tors. theta energy: -237.674 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2673.137725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.137725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.229514 (E_RNA) where: Base-Base interactions energy: -1884.442 where: short stacking energy: -781.391 Base-Backbone interact. energy: -4.561 local terms energy: -785.226253 where: bonds (distance) C4'-P energy: -136.019 bonds (distance) P-C4' energy: -144.360 flat angles C4'-P-C4' energy: -182.844 flat angles P-C4'-P energy: -97.264 tors. eta vs tors. theta energy: -224.739 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2543.981258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.981258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.602346 (E_RNA) where: Base-Base interactions energy: -1731.966 where: short stacking energy: -700.959 Base-Backbone interact. energy: 1.357 local terms energy: -814.992973 where: bonds (distance) C4'-P energy: -149.067 bonds (distance) P-C4' energy: -149.818 flat angles C4'-P-C4' energy: -177.148 flat angles P-C4'-P energy: -128.847 tors. eta vs tors. theta energy: -210.113 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2488.889252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.889252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.581319 (E_RNA) where: Base-Base interactions energy: -1750.958 where: short stacking energy: -718.699 Base-Backbone interact. energy: -2.931 local terms energy: -737.692822 where: bonds (distance) C4'-P energy: -142.953 bonds (distance) P-C4' energy: -151.108 flat angles C4'-P-C4' energy: -161.644 flat angles P-C4'-P energy: -90.579 tors. eta vs tors. theta energy: -191.409 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -2304.846136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.846136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.098268 (E_RNA) where: Base-Base interactions energy: -1597.501 where: short stacking energy: -695.838 Base-Backbone interact. energy: -2.401 local terms energy: -707.196594 where: bonds (distance) C4'-P energy: -132.271 bonds (distance) P-C4' energy: -126.910 flat angles C4'-P-C4' energy: -162.845 flat angles P-C4'-P energy: -87.720 tors. eta vs tors. theta energy: -197.450 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -2101.945501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.945501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.113396 (E_RNA) where: Base-Base interactions energy: -1426.330 where: short stacking energy: -606.707 Base-Backbone interact. energy: -3.843 local terms energy: -673.939607 where: bonds (distance) C4'-P energy: -125.549 bonds (distance) P-C4' energy: -142.647 flat angles C4'-P-C4' energy: -151.580 flat angles P-C4'-P energy: -92.470 tors. eta vs tors. theta energy: -161.694 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -2162.903991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.903991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.028165 (E_RNA) where: Base-Base interactions energy: -1487.763 where: short stacking energy: -625.068 Base-Backbone interact. energy: 1.242 local terms energy: -678.507490 where: bonds (distance) C4'-P energy: -133.081 bonds (distance) P-C4' energy: -128.345 flat angles C4'-P-C4' energy: -140.922 flat angles P-C4'-P energy: -99.374 tors. eta vs tors. theta energy: -176.785 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1933.941958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.941958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.417030 (E_RNA) where: Base-Base interactions energy: -1306.295 where: short stacking energy: -542.467 Base-Backbone interact. energy: -1.964 local terms energy: -629.158319 where: bonds (distance) C4'-P energy: -116.804 bonds (distance) P-C4' energy: -134.225 flat angles C4'-P-C4' energy: -143.577 flat angles P-C4'-P energy: -87.602 tors. eta vs tors. theta energy: -146.950 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: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1886.501387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.501387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.936159 (E_RNA) where: Base-Base interactions energy: -1276.293 where: short stacking energy: -535.945 Base-Backbone interact. energy: 3.917 local terms energy: -618.560026 where: bonds (distance) C4'-P energy: -122.959 bonds (distance) P-C4' energy: -137.041 flat angles C4'-P-C4' energy: -143.524 flat angles P-C4'-P energy: -78.795 tors. eta vs tors. theta energy: -136.241 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2897.903855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.903855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.449902 (E_RNA) where: Base-Base interactions energy: -2009.243 where: short stacking energy: -848.843 Base-Backbone interact. energy: -3.046 local terms energy: -888.160424 where: bonds (distance) C4'-P energy: -147.208 bonds (distance) P-C4' energy: -171.522 flat angles C4'-P-C4' energy: -195.578 flat angles P-C4'-P energy: -119.062 tors. eta vs tors. theta energy: -254.791 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2823.104916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.104916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.288768 (E_RNA) where: Base-Base interactions energy: -1946.798 where: short stacking energy: -820.366 Base-Backbone interact. energy: -4.313 local terms energy: -874.178045 where: bonds (distance) C4'-P energy: -161.804 bonds (distance) P-C4' energy: -157.592 flat angles C4'-P-C4' energy: -183.220 flat angles P-C4'-P energy: -125.941 tors. eta vs tors. theta energy: -245.620 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2695.515006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.515006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.574715 (E_RNA) where: Base-Base interactions energy: -1849.694 where: short stacking energy: -789.813 Base-Backbone interact. energy: -2.680 local terms energy: -844.199849 where: bonds (distance) C4'-P energy: -159.551 bonds (distance) P-C4' energy: -159.854 flat angles C4'-P-C4' energy: -184.045 flat angles P-C4'-P energy: -112.954 tors. eta vs tors. theta energy: -227.796 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2571.698332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.698332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.437461 (E_RNA) where: Base-Base interactions energy: -1770.832 where: short stacking energy: -749.576 Base-Backbone interact. energy: -1.837 local terms energy: -800.768297 where: bonds (distance) C4'-P energy: -150.949 bonds (distance) P-C4' energy: -135.994 flat angles C4'-P-C4' energy: -171.932 flat angles P-C4'-P energy: -109.512 tors. eta vs tors. theta energy: -232.381 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2445.987553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.987553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.420737 (E_RNA) where: Base-Base interactions energy: -1700.126 where: short stacking energy: -717.300 Base-Backbone interact. energy: 0.686 local terms energy: -747.979895 where: bonds (distance) C4'-P energy: -130.427 bonds (distance) P-C4' energy: -151.917 flat angles C4'-P-C4' energy: -157.870 flat angles P-C4'-P energy: -110.496 tors. eta vs tors. theta energy: -197.270 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2348.756580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.756580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.730603 (E_RNA) where: Base-Base interactions energy: -1618.897 where: short stacking energy: -709.833 Base-Backbone interact. energy: -2.581 local terms energy: -729.252648 where: bonds (distance) C4'-P energy: -133.037 bonds (distance) P-C4' energy: -139.644 flat angles C4'-P-C4' energy: -158.812 flat angles P-C4'-P energy: -110.498 tors. eta vs tors. theta energy: -187.261 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: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -2108.305365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.305365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.842478 (E_RNA) where: Base-Base interactions energy: -1415.693 where: short stacking energy: -597.762 Base-Backbone interact. energy: 7.622 local terms energy: -702.770812 where: bonds (distance) C4'-P energy: -138.450 bonds (distance) P-C4' energy: -147.974 flat angles C4'-P-C4' energy: -154.106 flat angles P-C4'-P energy: -103.920 tors. eta vs tors. theta energy: -158.320 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: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -2137.246967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.246967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.529655 (E_RNA) where: Base-Base interactions energy: -1467.454 where: short stacking energy: -601.340 Base-Backbone interact. energy: -1.464 local terms energy: -670.611519 where: bonds (distance) C4'-P energy: -124.315 bonds (distance) P-C4' energy: -146.101 flat angles C4'-P-C4' energy: -145.513 flat angles P-C4'-P energy: -89.523 tors. eta vs tors. theta energy: -165.160 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1941.206820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.206820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.380848 (E_RNA) where: Base-Base interactions energy: -1323.747 where: short stacking energy: -547.296 Base-Backbone interact. energy: -1.055 local terms energy: -619.577951 where: bonds (distance) C4'-P energy: -103.991 bonds (distance) P-C4' energy: -143.581 flat angles C4'-P-C4' energy: -135.517 flat angles P-C4'-P energy: -92.963 tors. eta vs tors. theta energy: -143.526 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: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1855.129091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.129091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.564974 (E_RNA) where: Base-Base interactions energy: -1295.079 where: short stacking energy: -536.204 Base-Backbone interact. energy: -2.252 local terms energy: -561.233980 where: bonds (distance) C4'-P energy: -112.831 bonds (distance) P-C4' energy: -104.105 flat angles C4'-P-C4' energy: -133.047 flat angles P-C4'-P energy: -67.596 tors. eta vs tors. theta energy: -143.655 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: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2894.316864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.316864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.549883 (E_RNA) where: Base-Base interactions energy: -2002.135 where: short stacking energy: -850.243 Base-Backbone interact. energy: -1.430 local terms energy: -893.985332 where: bonds (distance) C4'-P energy: -159.983 bonds (distance) P-C4' energy: -170.960 flat angles C4'-P-C4' energy: -190.915 flat angles P-C4'-P energy: -126.017 tors. eta vs tors. theta energy: -246.111 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: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2819.951319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.951319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.175630 (E_RNA) where: Base-Base interactions energy: -1975.545 where: short stacking energy: -825.871 Base-Backbone interact. energy: 2.890 local terms energy: -848.520042 where: bonds (distance) C4'-P energy: -148.467 bonds (distance) P-C4' energy: -163.779 flat angles C4'-P-C4' energy: -179.851 flat angles P-C4'-P energy: -112.174 tors. eta vs tors. theta energy: -244.249 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2695.202359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.202359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.784494 (E_RNA) where: Base-Base interactions energy: -1863.968 where: short stacking energy: -794.580 Base-Backbone interact. energy: -0.903 local terms energy: -831.913757 where: bonds (distance) C4'-P energy: -150.317 bonds (distance) P-C4' energy: -161.316 flat angles C4'-P-C4' energy: -168.027 flat angles P-C4'-P energy: -110.896 tors. eta vs tors. theta energy: -241.358 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2535.916550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.916550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.554916 (E_RNA) where: Base-Base interactions energy: -1749.777 where: short stacking energy: -754.724 Base-Backbone interact. energy: 1.284 local terms energy: -791.061885 where: bonds (distance) C4'-P energy: -153.489 bonds (distance) P-C4' energy: -162.477 flat angles C4'-P-C4' energy: -149.369 flat angles P-C4'-P energy: -106.566 tors. eta vs tors. theta energy: -219.161 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2443.487327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.487327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.084132 (E_RNA) where: Base-Base interactions energy: -1675.096 where: short stacking energy: -706.550 Base-Backbone interact. energy: -3.998 local terms energy: -765.990250 where: bonds (distance) C4'-P energy: -128.970 bonds (distance) P-C4' energy: -142.015 flat angles C4'-P-C4' energy: -169.848 flat angles P-C4'-P energy: -109.593 tors. eta vs tors. theta energy: -215.564 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -2316.293249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.293249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.790069 (E_RNA) where: Base-Base interactions energy: -1599.907 where: short stacking energy: -686.391 Base-Backbone interact. energy: 1.618 local terms energy: -720.500434 where: bonds (distance) C4'-P energy: -126.079 bonds (distance) P-C4' energy: -145.122 flat angles C4'-P-C4' energy: -149.868 flat angles P-C4'-P energy: -107.705 tors. eta vs tors. theta energy: -191.726 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -2080.338869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.338869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.269990 (E_RNA) where: Base-Base interactions energy: -1412.730 where: short stacking energy: -600.619 Base-Backbone interact. energy: 9.879 local terms energy: -681.418414 where: bonds (distance) C4'-P energy: -129.326 bonds (distance) P-C4' energy: -125.991 flat angles C4'-P-C4' energy: -163.528 flat angles P-C4'-P energy: -111.525 tors. eta vs tors. theta energy: -151.049 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: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -2116.972917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.972917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.208403 (E_RNA) where: Base-Base interactions energy: -1453.779 where: short stacking energy: -594.248 Base-Backbone interact. energy: 3.411 local terms energy: -669.840541 where: bonds (distance) C4'-P energy: -109.439 bonds (distance) P-C4' energy: -125.766 flat angles C4'-P-C4' energy: -172.746 flat angles P-C4'-P energy: -100.070 tors. eta vs tors. theta energy: -161.820 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1871.514427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.514427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.601848 (E_RNA) where: Base-Base interactions energy: -1258.076 where: short stacking energy: -526.037 Base-Backbone interact. energy: -0.696 local terms energy: -615.830153 where: bonds (distance) C4'-P energy: -138.690 bonds (distance) P-C4' energy: -124.981 flat angles C4'-P-C4' energy: -138.430 flat angles P-C4'-P energy: -80.450 tors. eta vs tors. theta energy: -133.280 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: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1849.277227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.277227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.177069 (E_RNA) where: Base-Base interactions energy: -1279.895 where: short stacking energy: -544.108 Base-Backbone interact. energy: 1.623 local terms energy: -573.904583 where: bonds (distance) C4'-P energy: -123.898 bonds (distance) P-C4' energy: -132.567 flat angles C4'-P-C4' energy: -132.046 flat angles P-C4'-P energy: -76.265 tors. eta vs tors. theta energy: -109.129 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: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2900.680734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.680734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.877273 (E_RNA) where: Base-Base interactions energy: -2022.203 where: short stacking energy: -836.389 Base-Backbone interact. energy: -2.658 local terms energy: -878.015597 where: bonds (distance) C4'-P energy: -138.851 bonds (distance) P-C4' energy: -167.687 flat angles C4'-P-C4' energy: -190.022 flat angles P-C4'-P energy: -136.783 tors. eta vs tors. theta energy: -244.673 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: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2857.549320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.549320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.254343 (E_RNA) where: Base-Base interactions energy: -1986.569 where: short stacking energy: -842.076 Base-Backbone interact. energy: -1.558 local terms energy: -871.126647 where: bonds (distance) C4'-P energy: -150.809 bonds (distance) P-C4' energy: -162.777 flat angles C4'-P-C4' energy: -184.908 flat angles P-C4'-P energy: -124.810 tors. eta vs tors. theta energy: -247.823 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2716.892646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.892646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.943574 (E_RNA) where: Base-Base interactions energy: -1907.218 where: short stacking energy: -828.538 Base-Backbone interact. energy: -2.022 local terms energy: -809.703352 where: bonds (distance) C4'-P energy: -141.877 bonds (distance) P-C4' energy: -134.696 flat angles C4'-P-C4' energy: -183.682 flat angles P-C4'-P energy: -102.463 tors. eta vs tors. theta energy: -246.985 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2478.544987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.544987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.257336 (E_RNA) where: Base-Base interactions energy: -1715.944 where: short stacking energy: -747.939 Base-Backbone interact. energy: -3.432 local terms energy: -761.881840 where: bonds (distance) C4'-P energy: -140.324 bonds (distance) P-C4' energy: -145.049 flat angles C4'-P-C4' energy: -162.320 flat angles P-C4'-P energy: -106.262 tors. eta vs tors. theta energy: -207.928 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2473.764974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.764974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.392438 (E_RNA) where: Base-Base interactions energy: -1718.664 where: short stacking energy: -714.858 Base-Backbone interact. energy: -0.715 local terms energy: -757.013689 where: bonds (distance) C4'-P energy: -135.376 bonds (distance) P-C4' energy: -161.703 flat angles C4'-P-C4' energy: -159.381 flat angles P-C4'-P energy: -98.454 tors. eta vs tors. theta energy: -202.099 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: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -2385.805403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.805403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.445311 (E_RNA) where: Base-Base interactions energy: -1632.545 where: short stacking energy: -729.163 Base-Backbone interact. energy: 0.732 local terms energy: -756.632211 where: bonds (distance) C4'-P energy: -128.093 bonds (distance) P-C4' energy: -152.534 flat angles C4'-P-C4' energy: -159.641 flat angles P-C4'-P energy: -113.022 tors. eta vs tors. theta energy: -203.342 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -2096.277628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.277628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.142972 (E_RNA) where: Base-Base interactions energy: -1398.605 where: short stacking energy: -599.782 Base-Backbone interact. energy: 2.182 local terms energy: -701.720306 where: bonds (distance) C4'-P energy: -141.158 bonds (distance) P-C4' energy: -150.523 flat angles C4'-P-C4' energy: -156.550 flat angles P-C4'-P energy: -95.730 tors. eta vs tors. theta energy: -157.759 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -2139.858812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.858812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.733567 (E_RNA) where: Base-Base interactions energy: -1453.045 where: short stacking energy: -620.655 Base-Backbone interact. energy: -0.398 local terms energy: -689.290182 where: bonds (distance) C4'-P energy: -130.904 bonds (distance) P-C4' energy: -137.896 flat angles C4'-P-C4' energy: -152.610 flat angles P-C4'-P energy: -107.608 tors. eta vs tors. theta energy: -160.271 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: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1902.077759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.077759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.732460 (E_RNA) where: Base-Base interactions energy: -1260.079 where: short stacking energy: -542.897 Base-Backbone interact. energy: -0.126 local terms energy: -647.527450 where: bonds (distance) C4'-P energy: -126.257 bonds (distance) P-C4' energy: -145.868 flat angles C4'-P-C4' energy: -151.903 flat angles P-C4'-P energy: -89.253 tors. eta vs tors. theta energy: -134.247 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: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1865.923918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.923918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.648055 (E_RNA) where: Base-Base interactions energy: -1292.999 where: short stacking energy: -507.690 Base-Backbone interact. energy: -0.908 local terms energy: -574.740666 where: bonds (distance) C4'-P energy: -129.989 bonds (distance) P-C4' energy: -125.405 flat angles C4'-P-C4' energy: -123.013 flat angles P-C4'-P energy: -79.781 tors. eta vs tors. theta energy: -116.553 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2909.798788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.798788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.216998 (E_RNA) where: Base-Base interactions energy: -2004.259 where: short stacking energy: -853.811 Base-Backbone interact. energy: -2.395 local terms energy: -905.562725 where: bonds (distance) C4'-P energy: -162.694 bonds (distance) P-C4' energy: -165.419 flat angles C4'-P-C4' energy: -198.909 flat angles P-C4'-P energy: -126.706 tors. eta vs tors. theta energy: -251.834 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: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2820.013899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.013899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.913332 (E_RNA) where: Base-Base interactions energy: -1965.039 where: short stacking energy: -820.579 Base-Backbone interact. energy: -1.751 local terms energy: -854.123298 where: bonds (distance) C4'-P energy: -139.721 bonds (distance) P-C4' energy: -166.215 flat angles C4'-P-C4' energy: -186.921 flat angles P-C4'-P energy: -120.493 tors. eta vs tors. theta energy: -240.774 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2690.039359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.039359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.092720 (E_RNA) where: Base-Base interactions energy: -1847.806 where: short stacking energy: -788.408 Base-Backbone interact. energy: -3.400 local terms energy: -840.886828 where: bonds (distance) C4'-P energy: -144.362 bonds (distance) P-C4' energy: -162.247 flat angles C4'-P-C4' energy: -182.979 flat angles P-C4'-P energy: -114.125 tors. eta vs tors. theta energy: -237.174 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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2469.731129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.731129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.569731 (E_RNA) where: Base-Base interactions energy: -1690.982 where: short stacking energy: -732.104 Base-Backbone interact. energy: -1.072 local terms energy: -779.515998 where: bonds (distance) C4'-P energy: -128.438 bonds (distance) P-C4' energy: -158.675 flat angles C4'-P-C4' energy: -170.752 flat angles P-C4'-P energy: -103.436 tors. eta vs tors. theta energy: -218.216 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2500.136428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.136428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.528954 (E_RNA) where: Base-Base interactions energy: -1712.441 where: short stacking energy: -719.690 Base-Backbone interact. energy: -2.702 local terms energy: -787.385869 where: bonds (distance) C4'-P energy: -136.384 bonds (distance) P-C4' energy: -140.686 flat angles C4'-P-C4' energy: -174.396 flat angles P-C4'-P energy: -115.086 tors. eta vs tors. theta energy: -220.833 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2320.644589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.644589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.307552 (E_RNA) where: Base-Base interactions energy: -1613.904 where: short stacking energy: -646.609 Base-Backbone interact. energy: 4.115 local terms energy: -712.519196 where: bonds (distance) C4'-P energy: -124.524 bonds (distance) P-C4' energy: -138.228 flat angles C4'-P-C4' energy: -156.658 flat angles P-C4'-P energy: -100.271 tors. eta vs tors. theta energy: -192.837 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -2222.989934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.989934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.662017 (E_RNA) where: Base-Base interactions energy: -1526.589 where: short stacking energy: -641.693 Base-Backbone interact. energy: -0.604 local terms energy: -698.468871 where: bonds (distance) C4'-P energy: -142.172 bonds (distance) P-C4' energy: -137.296 flat angles C4'-P-C4' energy: -147.964 flat angles P-C4'-P energy: -102.275 tors. eta vs tors. theta energy: -168.762 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: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -2024.680837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.680837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.398607 (E_RNA) where: Base-Base interactions energy: -1368.484 where: short stacking energy: -607.097 Base-Backbone interact. energy: 6.416 local terms energy: -666.330683 where: bonds (distance) C4'-P energy: -133.583 bonds (distance) P-C4' energy: -137.345 flat angles C4'-P-C4' energy: -141.335 flat angles P-C4'-P energy: -96.565 tors. eta vs tors. theta energy: -157.501 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: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1963.270679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.270679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.351207 (E_RNA) where: Base-Base interactions energy: -1360.909 where: short stacking energy: -549.428 Base-Backbone interact. energy: -1.999 local terms energy: -602.443165 where: bonds (distance) C4'-P energy: -123.805 bonds (distance) P-C4' energy: -119.539 flat angles C4'-P-C4' energy: -128.305 flat angles P-C4'-P energy: -86.077 tors. eta vs tors. theta energy: -144.717 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1834.201789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.201789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.020654 (E_RNA) where: Base-Base interactions energy: -1265.838 where: short stacking energy: -518.185 Base-Backbone interact. energy: 2.620 local terms energy: -573.802455 where: bonds (distance) C4'-P energy: -124.412 bonds (distance) P-C4' energy: -128.211 flat angles C4'-P-C4' energy: -124.022 flat angles P-C4'-P energy: -76.153 tors. eta vs tors. theta energy: -121.005 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2881.027219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.027219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.709641 (E_RNA) where: Base-Base interactions energy: -2002.140 where: short stacking energy: -805.378 Base-Backbone interact. energy: -5.234 local terms energy: -876.336426 where: bonds (distance) C4'-P energy: -152.065 bonds (distance) P-C4' energy: -171.502 flat angles C4'-P-C4' energy: -194.316 flat angles P-C4'-P energy: -120.371 tors. eta vs tors. theta energy: -238.083 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2823.650879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.650879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.954037 (E_RNA) where: Base-Base interactions energy: -1958.499 where: short stacking energy: -814.273 Base-Backbone interact. energy: -2.028 local terms energy: -865.427620 where: bonds (distance) C4'-P energy: -162.123 bonds (distance) P-C4' energy: -165.533 flat angles C4'-P-C4' energy: -179.522 flat angles P-C4'-P energy: -120.354 tors. eta vs tors. theta energy: -237.896 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: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2688.700072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.700072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.726477 (E_RNA) where: Base-Base interactions energy: -1854.302 where: short stacking energy: -787.565 Base-Backbone interact. energy: 1.851 local terms energy: -837.275151 where: bonds (distance) C4'-P energy: -156.996 bonds (distance) P-C4' energy: -150.911 flat angles C4'-P-C4' energy: -173.101 flat angles P-C4'-P energy: -118.977 tors. eta vs tors. theta energy: -237.290 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2538.637445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.637445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.786513 (E_RNA) where: Base-Base interactions energy: -1764.208 where: short stacking energy: -709.667 Base-Backbone interact. energy: 9.411 local terms energy: -786.988572 where: bonds (distance) C4'-P energy: -142.179 bonds (distance) P-C4' energy: -141.788 flat angles C4'-P-C4' energy: -187.582 flat angles P-C4'-P energy: -104.758 tors. eta vs tors. theta energy: -210.682 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: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2381.523835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.523835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.944596 (E_RNA) where: Base-Base interactions energy: -1618.063 where: short stacking energy: -707.860 Base-Backbone interact. energy: 3.784 local terms energy: -769.665555 where: bonds (distance) C4'-P energy: -139.837 bonds (distance) P-C4' energy: -156.418 flat angles C4'-P-C4' energy: -158.955 flat angles P-C4'-P energy: -111.222 tors. eta vs tors. theta energy: -203.234 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -2313.712706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.712706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.888568 (E_RNA) where: Base-Base interactions energy: -1592.885 where: short stacking energy: -678.029 Base-Backbone interact. energy: -0.782 local terms energy: -722.221074 where: bonds (distance) C4'-P energy: -118.120 bonds (distance) P-C4' energy: -143.272 flat angles C4'-P-C4' energy: -163.036 flat angles P-C4'-P energy: -110.742 tors. eta vs tors. theta energy: -187.052 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -2184.237696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.237696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.764635 (E_RNA) where: Base-Base interactions energy: -1504.987 where: short stacking energy: -642.092 Base-Backbone interact. energy: 3.488 local terms energy: -685.265709 where: bonds (distance) C4'-P energy: -124.967 bonds (distance) P-C4' energy: -133.047 flat angles C4'-P-C4' energy: -169.142 flat angles P-C4'-P energy: -82.476 tors. eta vs tors. theta energy: -175.633 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -2044.495010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.495010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.028882 (E_RNA) where: Base-Base interactions energy: -1393.879 where: short stacking energy: -585.247 Base-Backbone interact. energy: -0.424 local terms energy: -651.726005 where: bonds (distance) C4'-P energy: -140.400 bonds (distance) P-C4' energy: -148.434 flat angles C4'-P-C4' energy: -138.175 flat angles P-C4'-P energy: -78.439 tors. eta vs tors. theta energy: -146.278 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1902.398355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.398355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.713945 (E_RNA) where: Base-Base interactions energy: -1332.455 where: short stacking energy: -559.214 Base-Backbone interact. energy: 0.630 local terms energy: -572.888818 where: bonds (distance) C4'-P energy: -109.632 bonds (distance) P-C4' energy: -122.237 flat angles C4'-P-C4' energy: -134.498 flat angles P-C4'-P energy: -67.867 tors. eta vs tors. theta energy: -138.657 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: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1841.138078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.138078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.933678 (E_RNA) where: Base-Base interactions energy: -1231.640 where: short stacking energy: -514.222 Base-Backbone interact. energy: -2.546 local terms energy: -610.747646 where: bonds (distance) C4'-P energy: -127.213 bonds (distance) P-C4' energy: -128.379 flat angles C4'-P-C4' energy: -133.029 flat angles P-C4'-P energy: -88.734 tors. eta vs tors. theta energy: -133.392 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2885.605670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.605670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.542909 (E_RNA) where: Base-Base interactions energy: -1987.457 where: short stacking energy: -827.683 Base-Backbone interact. energy: -3.723 local terms energy: -897.362979 where: bonds (distance) C4'-P energy: -142.327 bonds (distance) P-C4' energy: -172.163 flat angles C4'-P-C4' energy: -197.242 flat angles P-C4'-P energy: -132.013 tors. eta vs tors. theta energy: -253.617 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2823.595406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.595406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.522215 (E_RNA) where: Base-Base interactions energy: -1966.860 where: short stacking energy: -833.123 Base-Backbone interact. energy: -4.130 local terms energy: -854.532175 where: bonds (distance) C4'-P energy: -145.145 bonds (distance) P-C4' energy: -159.041 flat angles C4'-P-C4' energy: -171.141 flat angles P-C4'-P energy: -124.820 tors. eta vs tors. theta energy: -254.385 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2723.202152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.202152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.456305 (E_RNA) where: Base-Base interactions energy: -1870.098 where: short stacking energy: -798.504 Base-Backbone interact. energy: -2.852 local terms energy: -851.506536 where: bonds (distance) C4'-P energy: -165.864 bonds (distance) P-C4' energy: -150.802 flat angles C4'-P-C4' energy: -181.783 flat angles P-C4'-P energy: -123.215 tors. eta vs tors. theta energy: -229.844 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2538.690376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.690376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.860095 (E_RNA) where: Base-Base interactions energy: -1759.559 where: short stacking energy: -719.678 Base-Backbone interact. energy: 0.126 local terms energy: -780.427176 where: bonds (distance) C4'-P energy: -144.531 bonds (distance) P-C4' energy: -135.381 flat angles C4'-P-C4' energy: -173.963 flat angles P-C4'-P energy: -119.728 tors. eta vs tors. theta energy: -206.824 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2387.486038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.486038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.100135 (E_RNA) where: Base-Base interactions energy: -1623.834 where: short stacking energy: -698.006 Base-Backbone interact. energy: 2.014 local terms energy: -767.279725 where: bonds (distance) C4'-P energy: -148.156 bonds (distance) P-C4' energy: -157.873 flat angles C4'-P-C4' energy: -166.070 flat angles P-C4'-P energy: -104.666 tors. eta vs tors. theta energy: -190.515 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -2310.745738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.745738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.989761 (E_RNA) where: Base-Base interactions energy: -1562.236 where: short stacking energy: -689.950 Base-Backbone interact. energy: 6.198 local terms energy: -756.951647 where: bonds (distance) C4'-P energy: -145.347 bonds (distance) P-C4' energy: -137.778 flat angles C4'-P-C4' energy: -180.828 flat angles P-C4'-P energy: -99.385 tors. eta vs tors. theta energy: -193.614 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2198.828754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.828754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.101517 (E_RNA) where: Base-Base interactions energy: -1507.059 where: short stacking energy: -656.311 Base-Backbone interact. energy: 7.499 local terms energy: -702.541665 where: bonds (distance) C4'-P energy: -139.728 bonds (distance) P-C4' energy: -108.551 flat angles C4'-P-C4' energy: -150.360 flat angles P-C4'-P energy: -114.539 tors. eta vs tors. theta energy: -189.364 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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -2020.166301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.166301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.789922 (E_RNA) where: Base-Base interactions energy: -1361.349 where: short stacking energy: -597.437 Base-Backbone interact. energy: 3.407 local terms energy: -664.848376 where: bonds (distance) C4'-P energy: -123.257 bonds (distance) P-C4' energy: -127.017 flat angles C4'-P-C4' energy: -142.916 flat angles P-C4'-P energy: -97.726 tors. eta vs tors. theta energy: -173.933 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: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1930.547239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.547239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.845379 (E_RNA) where: Base-Base interactions energy: -1305.878 where: short stacking energy: -571.403 Base-Backbone interact. energy: 0.947 local terms energy: -627.914350 where: bonds (distance) C4'-P energy: -137.099 bonds (distance) P-C4' energy: -116.585 flat angles C4'-P-C4' energy: -147.666 flat angles P-C4'-P energy: -79.362 tors. eta vs tors. theta energy: -147.202 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: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1852.865755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.865755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.837581 (E_RNA) where: Base-Base interactions energy: -1245.282 where: short stacking energy: -502.390 Base-Backbone interact. energy: -3.847 local terms energy: -606.708040 where: bonds (distance) C4'-P energy: -112.107 bonds (distance) P-C4' energy: -129.167 flat angles C4'-P-C4' energy: -130.649 flat angles P-C4'-P energy: -95.591 tors. eta vs tors. theta energy: -139.193 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2898.395544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.395544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.354784 (E_RNA) where: Base-Base interactions energy: -2036.434 where: short stacking energy: -861.626 Base-Backbone interact. energy: -5.945 local terms energy: -858.976007 where: bonds (distance) C4'-P energy: -136.501 bonds (distance) P-C4' energy: -163.464 flat angles C4'-P-C4' energy: -178.924 flat angles P-C4'-P energy: -124.670 tors. eta vs tors. theta energy: -255.416 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2805.705873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.705873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.535400 (E_RNA) where: Base-Base interactions energy: -1921.997 where: short stacking energy: -791.699 Base-Backbone interact. energy: -5.168 local terms energy: -881.369672 where: bonds (distance) C4'-P energy: -154.686 bonds (distance) P-C4' energy: -162.190 flat angles C4'-P-C4' energy: -188.328 flat angles P-C4'-P energy: -121.380 tors. eta vs tors. theta energy: -254.786 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2696.329080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.329080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.419823 (E_RNA) where: Base-Base interactions energy: -1861.832 where: short stacking energy: -790.187 Base-Backbone interact. energy: 3.680 local terms energy: -839.268309 where: bonds (distance) C4'-P energy: -145.809 bonds (distance) P-C4' energy: -136.363 flat angles C4'-P-C4' energy: -183.303 flat angles P-C4'-P energy: -140.401 tors. eta vs tors. theta energy: -233.393 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2513.613407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.613407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.282766 (E_RNA) where: Base-Base interactions energy: -1705.206 where: short stacking energy: -739.821 Base-Backbone interact. energy: 3.895 local terms energy: -813.972272 where: bonds (distance) C4'-P energy: -140.401 bonds (distance) P-C4' energy: -150.161 flat angles C4'-P-C4' energy: -186.165 flat angles P-C4'-P energy: -120.127 tors. eta vs tors. theta energy: -217.119 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -2520.388764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.388764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.640026 (E_RNA) where: Base-Base interactions energy: -1737.940 where: short stacking energy: -721.563 Base-Backbone interact. energy: 2.513 local terms energy: -786.212596 where: bonds (distance) C4'-P energy: -142.291 bonds (distance) P-C4' energy: -145.253 flat angles C4'-P-C4' energy: -179.133 flat angles P-C4'-P energy: -115.148 tors. eta vs tors. theta energy: -204.387 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -2263.614290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.614290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.282877 (E_RNA) where: Base-Base interactions energy: -1540.583 where: short stacking energy: -654.815 Base-Backbone interact. energy: -2.669 local terms energy: -722.030368 where: bonds (distance) C4'-P energy: -154.046 bonds (distance) P-C4' energy: -146.005 flat angles C4'-P-C4' energy: -154.120 flat angles P-C4'-P energy: -89.000 tors. eta vs tors. theta energy: -178.858 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -2271.273316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.273316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.392466 (E_RNA) where: Base-Base interactions energy: -1572.412 where: short stacking energy: -673.998 Base-Backbone interact. energy: 1.782 local terms energy: -703.761750 where: bonds (distance) C4'-P energy: -129.902 bonds (distance) P-C4' energy: -114.592 flat angles C4'-P-C4' energy: -157.167 flat angles P-C4'-P energy: -112.210 tors. eta vs tors. theta energy: -189.892 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: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1975.834240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.834240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.637024 (E_RNA) where: Base-Base interactions energy: -1326.399 where: short stacking energy: -554.159 Base-Backbone interact. energy: -1.074 local terms energy: -650.163627 where: bonds (distance) C4'-P energy: -119.910 bonds (distance) P-C4' energy: -151.676 flat angles C4'-P-C4' energy: -144.729 flat angles P-C4'-P energy: -89.470 tors. eta vs tors. theta energy: -144.378 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: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1944.006838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.006838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.736243 (E_RNA) where: Base-Base interactions energy: -1299.358 where: short stacking energy: -525.890 Base-Backbone interact. energy: 2.666 local terms energy: -651.043961 where: bonds (distance) C4'-P energy: -137.393 bonds (distance) P-C4' energy: -144.869 flat angles C4'-P-C4' energy: -162.578 flat angles P-C4'-P energy: -78.274 tors. eta vs tors. theta energy: -127.930 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1833.317224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.317224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.586116 (E_RNA) where: Base-Base interactions energy: -1238.692 where: short stacking energy: -482.986 Base-Backbone interact. energy: 0.167 local terms energy: -601.061669 where: bonds (distance) C4'-P energy: -148.820 bonds (distance) P-C4' energy: -114.016 flat angles C4'-P-C4' energy: -136.077 flat angles P-C4'-P energy: -82.060 tors. eta vs tors. theta energy: -120.089 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2874.889357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.889357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.306657 (E_RNA) where: Base-Base interactions energy: -1998.124 where: short stacking energy: -832.343 Base-Backbone interact. energy: 0.806 local terms energy: -879.988008 where: bonds (distance) C4'-P energy: -160.577 bonds (distance) P-C4' energy: -168.110 flat angles C4'-P-C4' energy: -184.870 flat angles P-C4'-P energy: -117.714 tors. eta vs tors. theta energy: -248.717 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: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2834.824718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.824718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.514073 (E_RNA) where: Base-Base interactions energy: -1952.155 where: short stacking energy: -813.053 Base-Backbone interact. energy: -4.259 local terms energy: -881.100798 where: bonds (distance) C4'-P energy: -163.388 bonds (distance) P-C4' energy: -162.269 flat angles C4'-P-C4' energy: -178.599 flat angles P-C4'-P energy: -127.716 tors. eta vs tors. theta energy: -249.129 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2716.305169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.305169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.319405 (E_RNA) where: Base-Base interactions energy: -1875.380 where: short stacking energy: -795.570 Base-Backbone interact. energy: -1.762 local terms energy: -841.177189 where: bonds (distance) C4'-P energy: -154.494 bonds (distance) P-C4' energy: -158.049 flat angles C4'-P-C4' energy: -176.132 flat angles P-C4'-P energy: -119.692 tors. eta vs tors. theta energy: -232.810 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: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2475.641532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.641532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.417006 (E_RNA) where: Base-Base interactions energy: -1710.693 where: short stacking energy: -716.072 Base-Backbone interact. energy: 1.841 local terms energy: -768.564510 where: bonds (distance) C4'-P energy: -164.379 bonds (distance) P-C4' energy: -151.621 flat angles C4'-P-C4' energy: -146.111 flat angles P-C4'-P energy: -105.748 tors. eta vs tors. theta energy: -200.706 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2445.502952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.502952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.569995 (E_RNA) where: Base-Base interactions energy: -1684.357 where: short stacking energy: -700.769 Base-Backbone interact. energy: 0.213 local terms energy: -763.426106 where: bonds (distance) C4'-P energy: -127.667 bonds (distance) P-C4' energy: -152.348 flat angles C4'-P-C4' energy: -164.604 flat angles P-C4'-P energy: -121.331 tors. eta vs tors. theta energy: -197.476 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2282.904137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.904137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.808027 (E_RNA) where: Base-Base interactions energy: -1552.262 where: short stacking energy: -651.715 Base-Backbone interact. energy: -3.170 local terms energy: -730.376613 where: bonds (distance) C4'-P energy: -118.001 bonds (distance) P-C4' energy: -156.571 flat angles C4'-P-C4' energy: -160.845 flat angles P-C4'-P energy: -113.017 tors. eta vs tors. theta energy: -181.943 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: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -2286.863348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.863348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.146060 (E_RNA) where: Base-Base interactions energy: -1567.160 where: short stacking energy: -664.539 Base-Backbone interact. energy: -5.529 local terms energy: -716.456694 where: bonds (distance) C4'-P energy: -123.538 bonds (distance) P-C4' energy: -150.329 flat angles C4'-P-C4' energy: -159.559 flat angles P-C4'-P energy: -88.446 tors. eta vs tors. theta energy: -194.585 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1945.499006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.499006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.908110 (E_RNA) where: Base-Base interactions energy: -1310.063 where: short stacking energy: -563.617 Base-Backbone interact. energy: 0.019 local terms energy: -637.864820 where: bonds (distance) C4'-P energy: -117.882 bonds (distance) P-C4' energy: -145.231 flat angles C4'-P-C4' energy: -142.072 flat angles P-C4'-P energy: -91.120 tors. eta vs tors. theta energy: -141.560 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1934.700324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.700324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.036530 (E_RNA) where: Base-Base interactions energy: -1319.061 where: short stacking energy: -558.671 Base-Backbone interact. energy: -0.511 local terms energy: -618.463938 where: bonds (distance) C4'-P energy: -124.099 bonds (distance) P-C4' energy: -134.899 flat angles C4'-P-C4' energy: -136.402 flat angles P-C4'-P energy: -87.003 tors. eta vs tors. theta energy: -136.061 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: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1783.795659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.795659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.385877 (E_RNA) where: Base-Base interactions energy: -1232.118 where: short stacking energy: -477.871 Base-Backbone interact. energy: 4.974 local terms energy: -559.241272 where: bonds (distance) C4'-P energy: -116.886 bonds (distance) P-C4' energy: -113.072 flat angles C4'-P-C4' energy: -145.921 flat angles P-C4'-P energy: -73.458 tors. eta vs tors. theta energy: -109.905 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2907.514562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.514562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.191520 (E_RNA) where: Base-Base interactions energy: -2023.268 where: short stacking energy: -841.262 Base-Backbone interact. energy: -1.496 local terms energy: -884.427674 where: bonds (distance) C4'-P energy: -172.625 bonds (distance) P-C4' energy: -163.947 flat angles C4'-P-C4' energy: -186.994 flat angles P-C4'-P energy: -116.692 tors. eta vs tors. theta energy: -244.169 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: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2853.999529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.999529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.824798 (E_RNA) where: Base-Base interactions energy: -1984.146 where: short stacking energy: -830.244 Base-Backbone interact. energy: -3.368 local terms energy: -868.310783 where: bonds (distance) C4'-P energy: -147.033 bonds (distance) P-C4' energy: -159.253 flat angles C4'-P-C4' energy: -181.884 flat angles P-C4'-P energy: -127.751 tors. eta vs tors. theta energy: -252.390 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: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2707.222109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.222109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.821018 (E_RNA) where: Base-Base interactions energy: -1864.166 where: short stacking energy: -801.658 Base-Backbone interact. energy: -1.805 local terms energy: -842.849642 where: bonds (distance) C4'-P energy: -149.277 bonds (distance) P-C4' energy: -145.436 flat angles C4'-P-C4' energy: -184.975 flat angles P-C4'-P energy: -118.922 tors. eta vs tors. theta energy: -244.239 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2485.709870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.709870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.541262 (E_RNA) where: Base-Base interactions energy: -1711.176 where: short stacking energy: -734.188 Base-Backbone interact. energy: -1.162 local terms energy: -774.203199 where: bonds (distance) C4'-P energy: -125.315 bonds (distance) P-C4' energy: -161.211 flat angles C4'-P-C4' energy: -166.529 flat angles P-C4'-P energy: -109.473 tors. eta vs tors. theta energy: -211.674 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2433.081590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.081590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.597398 (E_RNA) where: Base-Base interactions energy: -1683.806 where: short stacking energy: -707.267 Base-Backbone interact. energy: -5.081 local terms energy: -746.710315 where: bonds (distance) C4'-P energy: -150.348 bonds (distance) P-C4' energy: -135.918 flat angles C4'-P-C4' energy: -166.759 flat angles P-C4'-P energy: -97.984 tors. eta vs tors. theta energy: -195.702 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -2360.753588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.753588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.118760 (E_RNA) where: Base-Base interactions energy: -1580.656 where: short stacking energy: -715.329 Base-Backbone interact. energy: 3.807 local terms energy: -787.270415 where: bonds (distance) C4'-P energy: -136.432 bonds (distance) P-C4' energy: -165.152 flat angles C4'-P-C4' energy: -175.692 flat angles P-C4'-P energy: -100.618 tors. eta vs tors. theta energy: -209.376 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: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2260.472096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.472096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.479472 (E_RNA) where: Base-Base interactions energy: -1520.117 where: short stacking energy: -669.675 Base-Backbone interact. energy: -3.955 local terms energy: -738.407184 where: bonds (distance) C4'-P energy: -150.256 bonds (distance) P-C4' energy: -134.615 flat angles C4'-P-C4' energy: -152.853 flat angles P-C4'-P energy: -98.204 tors. eta vs tors. theta energy: -202.480 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -2024.397015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.397015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.030334 (E_RNA) where: Base-Base interactions energy: -1384.241 where: short stacking energy: -585.910 Base-Backbone interact. energy: 2.310 local terms energy: -645.099264 where: bonds (distance) C4'-P energy: -120.399 bonds (distance) P-C4' energy: -128.922 flat angles C4'-P-C4' energy: -158.728 flat angles P-C4'-P energy: -81.936 tors. eta vs tors. theta energy: -155.114 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: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1917.106567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.106567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.069964 (E_RNA) where: Base-Base interactions energy: -1315.820 where: short stacking energy: -578.586 Base-Backbone interact. energy: 0.740 local terms energy: -603.989466 where: bonds (distance) C4'-P energy: -127.746 bonds (distance) P-C4' energy: -126.420 flat angles C4'-P-C4' energy: -144.806 flat angles P-C4'-P energy: -74.147 tors. eta vs tors. theta energy: -130.870 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1869.296227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.296227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.941640 (E_RNA) where: Base-Base interactions energy: -1270.031 where: short stacking energy: -544.342 Base-Backbone interact. energy: -1.328 local terms energy: -601.582668 where: bonds (distance) C4'-P energy: -134.920 bonds (distance) P-C4' energy: -130.660 flat angles C4'-P-C4' energy: -136.668 flat angles P-C4'-P energy: -67.457 tors. eta vs tors. theta energy: -131.877 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2919.541165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.541165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.949604 (E_RNA) where: Base-Base interactions energy: -2006.980 where: short stacking energy: -812.958 Base-Backbone interact. energy: -2.271 local terms energy: -913.698729 where: bonds (distance) C4'-P energy: -181.578 bonds (distance) P-C4' energy: -162.193 flat angles C4'-P-C4' energy: -196.992 flat angles P-C4'-P energy: -133.638 tors. eta vs tors. theta energy: -239.298 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2847.915577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.915577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.679306 (E_RNA) where: Base-Base interactions energy: -1991.356 where: short stacking energy: -817.792 Base-Backbone interact. energy: -1.448 local terms energy: -856.874518 where: bonds (distance) C4'-P energy: -154.793 bonds (distance) P-C4' energy: -147.208 flat angles C4'-P-C4' energy: -179.046 flat angles P-C4'-P energy: -124.245 tors. eta vs tors. theta energy: -251.583 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2720.921776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.921776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.065779 (E_RNA) where: Base-Base interactions energy: -1880.764 where: short stacking energy: -804.511 Base-Backbone interact. energy: -2.492 local terms energy: -839.810038 where: bonds (distance) C4'-P energy: -138.236 bonds (distance) P-C4' energy: -160.667 flat angles C4'-P-C4' energy: -179.882 flat angles P-C4'-P energy: -124.233 tors. eta vs tors. theta energy: -236.792 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2467.793726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.793726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.512482 (E_RNA) where: Base-Base interactions energy: -1695.707 where: short stacking energy: -745.163 Base-Backbone interact. energy: -0.708 local terms energy: -773.097215 where: bonds (distance) C4'-P energy: -127.494 bonds (distance) P-C4' energy: -149.761 flat angles C4'-P-C4' energy: -173.544 flat angles P-C4'-P energy: -115.616 tors. eta vs tors. theta energy: -206.682 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2460.692404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.692404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.016238 (E_RNA) where: Base-Base interactions energy: -1704.357 where: short stacking energy: -707.872 Base-Backbone interact. energy: -1.198 local terms energy: -757.461222 where: bonds (distance) C4'-P energy: -131.918 bonds (distance) P-C4' energy: -137.219 flat angles C4'-P-C4' energy: -181.455 flat angles P-C4'-P energy: -87.369 tors. eta vs tors. theta energy: -219.500 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2318.047267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.047267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.228141 (E_RNA) where: Base-Base interactions energy: -1580.570 where: short stacking energy: -671.054 Base-Backbone interact. energy: -0.433 local terms energy: -738.225780 where: bonds (distance) C4'-P energy: -130.386 bonds (distance) P-C4' energy: -159.571 flat angles C4'-P-C4' energy: -167.831 flat angles P-C4'-P energy: -92.753 tors. eta vs tors. theta energy: -187.684 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -2231.347931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.347931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.954429 (E_RNA) where: Base-Base interactions energy: -1531.792 where: short stacking energy: -659.719 Base-Backbone interact. energy: 3.581 local terms energy: -704.743053 where: bonds (distance) C4'-P energy: -129.607 bonds (distance) P-C4' energy: -145.127 flat angles C4'-P-C4' energy: -146.652 flat angles P-C4'-P energy: -89.576 tors. eta vs tors. theta energy: -193.781 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1957.825295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.825295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.665229 (E_RNA) where: Base-Base interactions energy: -1327.280 where: short stacking energy: -564.402 Base-Backbone interact. energy: -2.674 local terms energy: -630.710430 where: bonds (distance) C4'-P energy: -113.351 bonds (distance) P-C4' energy: -140.097 flat angles C4'-P-C4' energy: -147.673 flat angles P-C4'-P energy: -86.462 tors. eta vs tors. theta energy: -143.127 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1942.167732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.167732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.116579 (E_RNA) where: Base-Base interactions energy: -1272.987 where: short stacking energy: -540.045 Base-Backbone interact. energy: 4.614 local terms energy: -676.743651 where: bonds (distance) C4'-P energy: -142.149 bonds (distance) P-C4' energy: -144.427 flat angles C4'-P-C4' energy: -148.462 flat angles P-C4'-P energy: -104.228 tors. eta vs tors. theta energy: -137.478 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: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1840.971581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.971581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.904051 (E_RNA) where: Base-Base interactions energy: -1289.359 where: short stacking energy: -527.342 Base-Backbone interact. energy: -0.843 local terms energy: -556.701980 where: bonds (distance) C4'-P energy: -112.913 bonds (distance) P-C4' energy: -109.447 flat angles C4'-P-C4' energy: -115.516 flat angles P-C4'-P energy: -82.421 tors. eta vs tors. theta energy: -136.405 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2918.436118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.436118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.822413 (E_RNA) where: Base-Base interactions energy: -1994.888 where: short stacking energy: -832.445 Base-Backbone interact. energy: -0.557 local terms energy: -925.376704 where: bonds (distance) C4'-P energy: -169.586 bonds (distance) P-C4' energy: -174.623 flat angles C4'-P-C4' energy: -197.447 flat angles P-C4'-P energy: -138.269 tors. eta vs tors. theta energy: -245.450 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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2871.767136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.767136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.803621 (E_RNA) where: Base-Base interactions energy: -2015.125 where: short stacking energy: -837.905 Base-Backbone interact. energy: -1.388 local terms energy: -856.291440 where: bonds (distance) C4'-P energy: -160.460 bonds (distance) P-C4' energy: -139.863 flat angles C4'-P-C4' energy: -181.647 flat angles P-C4'-P energy: -128.653 tors. eta vs tors. theta energy: -245.669 Dist. restrs. and SS energy: 1.036 (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: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2715.377204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.377204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.631369 (E_RNA) where: Base-Base interactions energy: -1891.620 where: short stacking energy: -799.833 Base-Backbone interact. energy: -1.815 local terms energy: -823.196722 where: bonds (distance) C4'-P energy: -128.998 bonds (distance) P-C4' energy: -143.592 flat angles C4'-P-C4' energy: -193.481 flat angles P-C4'-P energy: -120.467 tors. eta vs tors. theta energy: -236.659 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2524.163270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.163270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.350341 (E_RNA) where: Base-Base interactions energy: -1744.522 where: short stacking energy: -730.886 Base-Backbone interact. energy: -6.998 local terms energy: -773.831187 where: bonds (distance) C4'-P energy: -131.927 bonds (distance) P-C4' energy: -150.518 flat angles C4'-P-C4' energy: -165.852 flat angles P-C4'-P energy: -100.738 tors. eta vs tors. theta energy: -224.796 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2429.080022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.080022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.088547 (E_RNA) where: Base-Base interactions energy: -1644.229 where: short stacking energy: -681.314 Base-Backbone interact. energy: -1.204 local terms energy: -788.655054 where: bonds (distance) C4'-P energy: -153.216 bonds (distance) P-C4' energy: -147.934 flat angles C4'-P-C4' energy: -178.002 flat angles P-C4'-P energy: -103.764 tors. eta vs tors. theta energy: -205.739 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: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -2316.001982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.001982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.188216 (E_RNA) where: Base-Base interactions energy: -1565.297 where: short stacking energy: -650.681 Base-Backbone interact. energy: 0.906 local terms energy: -752.797167 where: bonds (distance) C4'-P energy: -152.414 bonds (distance) P-C4' energy: -139.003 flat angles C4'-P-C4' energy: -171.323 flat angles P-C4'-P energy: -104.606 tors. eta vs tors. theta energy: -185.452 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -2186.016823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.016823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.459003 (E_RNA) where: Base-Base interactions energy: -1513.682 where: short stacking energy: -657.485 Base-Backbone interact. energy: -0.596 local terms energy: -674.180774 where: bonds (distance) C4'-P energy: -99.046 bonds (distance) P-C4' energy: -145.499 flat angles C4'-P-C4' energy: -147.653 flat angles P-C4'-P energy: -89.125 tors. eta vs tors. theta energy: -192.858 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1979.315172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.315172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.467343 (E_RNA) where: Base-Base interactions energy: -1354.597 where: short stacking energy: -546.489 Base-Backbone interact. energy: 0.072 local terms energy: -628.942161 where: bonds (distance) C4'-P energy: -127.909 bonds (distance) P-C4' energy: -139.719 flat angles C4'-P-C4' energy: -129.188 flat angles P-C4'-P energy: -88.274 tors. eta vs tors. theta energy: -143.852 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: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1940.254158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.254158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.521874 (E_RNA) where: Base-Base interactions energy: -1316.491 where: short stacking energy: -554.890 Base-Backbone interact. energy: -1.413 local terms energy: -624.617788 where: bonds (distance) C4'-P energy: -123.033 bonds (distance) P-C4' energy: -131.329 flat angles C4'-P-C4' energy: -148.000 flat angles P-C4'-P energy: -86.080 tors. eta vs tors. theta energy: -136.176 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1854.201336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.201336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.552507 (E_RNA) where: Base-Base interactions energy: -1265.670 where: short stacking energy: -504.261 Base-Backbone interact. energy: 4.113 local terms energy: -595.995298 where: bonds (distance) C4'-P energy: -129.001 bonds (distance) P-C4' energy: -122.420 flat angles C4'-P-C4' energy: -141.553 flat angles P-C4'-P energy: -77.565 tors. eta vs tors. theta energy: -125.456 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2929.276625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.276625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.295561 (E_RNA) where: Base-Base interactions energy: -2069.687 where: short stacking energy: -852.739 Base-Backbone interact. energy: -5.653 local terms energy: -855.954923 where: bonds (distance) C4'-P energy: -154.173 bonds (distance) P-C4' energy: -157.890 flat angles C4'-P-C4' energy: -175.029 flat angles P-C4'-P energy: -122.606 tors. eta vs tors. theta energy: -246.257 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2852.189224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.189224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.695479 (E_RNA) where: Base-Base interactions energy: -2015.565 where: short stacking energy: -830.217 Base-Backbone interact. energy: 1.989 local terms energy: -841.119186 where: bonds (distance) C4'-P energy: -139.744 bonds (distance) P-C4' energy: -159.610 flat angles C4'-P-C4' energy: -181.351 flat angles P-C4'-P energy: -122.316 tors. eta vs tors. theta energy: -238.098 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2760.385227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.385227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.387555 (E_RNA) where: Base-Base interactions energy: -1904.862 where: short stacking energy: -787.939 Base-Backbone interact. energy: -1.765 local terms energy: -855.761153 where: bonds (distance) C4'-P energy: -136.074 bonds (distance) P-C4' energy: -167.667 flat angles C4'-P-C4' energy: -180.887 flat angles P-C4'-P energy: -120.254 tors. eta vs tors. theta energy: -250.880 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2526.549877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.549877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.278064 (E_RNA) where: Base-Base interactions energy: -1736.891 where: short stacking energy: -759.422 Base-Backbone interact. energy: -2.670 local terms energy: -788.716719 where: bonds (distance) C4'-P energy: -128.877 bonds (distance) P-C4' energy: -157.583 flat angles C4'-P-C4' energy: -170.996 flat angles P-C4'-P energy: -110.343 tors. eta vs tors. theta energy: -220.918 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -2450.662217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.662217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.867932 (E_RNA) where: Base-Base interactions energy: -1686.200 where: short stacking energy: -717.379 Base-Backbone interact. energy: 0.124 local terms energy: -766.791962 where: bonds (distance) C4'-P energy: -141.032 bonds (distance) P-C4' energy: -145.470 flat angles C4'-P-C4' energy: -163.245 flat angles P-C4'-P energy: -102.526 tors. eta vs tors. theta energy: -214.518 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2321.986819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.986819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.668384 (E_RNA) where: Base-Base interactions energy: -1598.227 where: short stacking energy: -670.253 Base-Backbone interact. energy: 0.641 local terms energy: -726.082518 where: bonds (distance) C4'-P energy: -128.507 bonds (distance) P-C4' energy: -149.799 flat angles C4'-P-C4' energy: -149.704 flat angles P-C4'-P energy: -104.474 tors. eta vs tors. theta energy: -193.598 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: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -2184.411309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.411309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.287883 (E_RNA) where: Base-Base interactions energy: -1501.986 where: short stacking energy: -647.039 Base-Backbone interact. energy: -3.423 local terms energy: -680.878178 where: bonds (distance) C4'-P energy: -138.948 bonds (distance) P-C4' energy: -125.171 flat angles C4'-P-C4' energy: -161.039 flat angles P-C4'-P energy: -76.867 tors. eta vs tors. theta energy: -178.853 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1970.207157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.207157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.070605 (E_RNA) where: Base-Base interactions energy: -1330.377 where: short stacking energy: -554.850 Base-Backbone interact. energy: 1.358 local terms energy: -644.051638 where: bonds (distance) C4'-P energy: -131.505 bonds (distance) P-C4' energy: -130.177 flat angles C4'-P-C4' energy: -147.959 flat angles P-C4'-P energy: -91.651 tors. eta vs tors. theta energy: -142.759 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: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1890.863663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.863663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.958544 (E_RNA) where: Base-Base interactions energy: -1310.316 where: short stacking energy: -579.486 Base-Backbone interact. energy: -0.086 local terms energy: -584.556542 where: bonds (distance) C4'-P energy: -135.574 bonds (distance) P-C4' energy: -114.481 flat angles C4'-P-C4' energy: -132.297 flat angles P-C4'-P energy: -78.575 tors. eta vs tors. theta energy: -123.629 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: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1831.190754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.190754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.713544 (E_RNA) where: Base-Base interactions energy: -1228.763 where: short stacking energy: -525.196 Base-Backbone interact. energy: -0.690 local terms energy: -608.260325 where: bonds (distance) C4'-P energy: -127.186 bonds (distance) P-C4' energy: -123.912 flat angles C4'-P-C4' energy: -138.917 flat angles P-C4'-P energy: -76.410 tors. eta vs tors. theta energy: -141.835 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: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2956.435268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.435268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.728332 (E_RNA) where: Base-Base interactions energy: -2093.422 where: short stacking energy: -851.961 Base-Backbone interact. energy: -2.727 local terms energy: -861.579686 where: bonds (distance) C4'-P energy: -137.021 bonds (distance) P-C4' energy: -168.109 flat angles C4'-P-C4' energy: -186.807 flat angles P-C4'-P energy: -126.492 tors. eta vs tors. theta energy: -243.150 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2803.804261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.804261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.719418 (E_RNA) where: Base-Base interactions energy: -1928.799 where: short stacking energy: -792.402 Base-Backbone interact. energy: -3.792 local terms energy: -873.127921 where: bonds (distance) C4'-P energy: -168.511 bonds (distance) P-C4' energy: -169.371 flat angles C4'-P-C4' energy: -185.276 flat angles P-C4'-P energy: -120.472 tors. eta vs tors. theta energy: -229.498 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2735.779730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.779730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.965748 (E_RNA) where: Base-Base interactions energy: -1865.819 where: short stacking energy: -799.470 Base-Backbone interact. energy: -2.153 local terms energy: -869.993821 where: bonds (distance) C4'-P energy: -160.217 bonds (distance) P-C4' energy: -160.849 flat angles C4'-P-C4' energy: -182.731 flat angles P-C4'-P energy: -114.798 tors. eta vs tors. theta energy: -251.399 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2470.028399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.028399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.504917 (E_RNA) where: Base-Base interactions energy: -1696.473 where: short stacking energy: -739.339 Base-Backbone interact. energy: -1.806 local terms energy: -773.226152 where: bonds (distance) C4'-P energy: -134.743 bonds (distance) P-C4' energy: -138.171 flat angles C4'-P-C4' energy: -170.696 flat angles P-C4'-P energy: -106.270 tors. eta vs tors. theta energy: -223.346 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2411.512960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.512960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.567425 (E_RNA) where: Base-Base interactions energy: -1629.425 where: short stacking energy: -699.158 Base-Backbone interact. energy: -4.415 local terms energy: -779.727347 where: bonds (distance) C4'-P energy: -127.878 bonds (distance) P-C4' energy: -152.694 flat angles C4'-P-C4' energy: -179.150 flat angles P-C4'-P energy: -113.361 tors. eta vs tors. theta energy: -206.645 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -2325.909422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.909422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.515434 (E_RNA) where: Base-Base interactions energy: -1615.237 where: short stacking energy: -669.068 Base-Backbone interact. energy: -0.078 local terms energy: -713.200789 where: bonds (distance) C4'-P energy: -126.189 bonds (distance) P-C4' energy: -141.849 flat angles C4'-P-C4' energy: -167.828 flat angles P-C4'-P energy: -98.073 tors. eta vs tors. theta energy: -179.262 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: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -2212.284976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.284976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.483112 (E_RNA) where: Base-Base interactions energy: -1522.837 where: short stacking energy: -648.940 Base-Backbone interact. energy: -3.364 local terms energy: -689.281941 where: bonds (distance) C4'-P energy: -120.197 bonds (distance) P-C4' energy: -136.387 flat angles C4'-P-C4' energy: -157.098 flat angles P-C4'-P energy: -93.289 tors. eta vs tors. theta energy: -182.312 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1997.437144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.437144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.631286 (E_RNA) where: Base-Base interactions energy: -1357.556 where: short stacking energy: -577.134 Base-Backbone interact. energy: -4.032 local terms energy: -639.043135 where: bonds (distance) C4'-P energy: -122.191 bonds (distance) P-C4' energy: -128.539 flat angles C4'-P-C4' energy: -154.550 flat angles P-C4'-P energy: -96.684 tors. eta vs tors. theta energy: -137.079 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1937.210203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.210203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.736119 (E_RNA) where: Base-Base interactions energy: -1302.740 where: short stacking energy: -563.765 Base-Backbone interact. energy: 0.238 local terms energy: -637.233720 where: bonds (distance) C4'-P energy: -140.710 bonds (distance) P-C4' energy: -123.798 flat angles C4'-P-C4' energy: -132.824 flat angles P-C4'-P energy: -97.967 tors. eta vs tors. theta energy: -141.935 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1841.206743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.206743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.420602 (E_RNA) where: Base-Base interactions energy: -1251.202 where: short stacking energy: -503.379 Base-Backbone interact. energy: 11.306 local terms energy: -609.524885 where: bonds (distance) C4'-P energy: -134.167 bonds (distance) P-C4' energy: -143.473 flat angles C4'-P-C4' energy: -139.039 flat angles P-C4'-P energy: -74.835 tors. eta vs tors. theta energy: -118.010 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2936.451680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.451680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.092565 (E_RNA) where: Base-Base interactions energy: -2051.171 where: short stacking energy: -852.860 Base-Backbone interact. energy: -2.325 local terms energy: -884.596276 where: bonds (distance) C4'-P energy: -175.984 bonds (distance) P-C4' energy: -158.768 flat angles C4'-P-C4' energy: -186.215 flat angles P-C4'-P energy: -108.483 tors. eta vs tors. theta energy: -255.147 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2822.087949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.087949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.813100 (E_RNA) where: Base-Base interactions energy: -1966.672 where: short stacking energy: -820.807 Base-Backbone interact. energy: 2.331 local terms energy: -861.472100 where: bonds (distance) C4'-P energy: -161.812 bonds (distance) P-C4' energy: -155.141 flat angles C4'-P-C4' energy: -177.341 flat angles P-C4'-P energy: -118.777 tors. eta vs tors. theta energy: -248.401 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: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2718.813782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.813782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.545457 (E_RNA) where: Base-Base interactions energy: -1870.271 where: short stacking energy: -786.231 Base-Backbone interact. energy: -3.502 local terms energy: -846.772231 where: bonds (distance) C4'-P energy: -153.094 bonds (distance) P-C4' energy: -162.701 flat angles C4'-P-C4' energy: -171.827 flat angles P-C4'-P energy: -126.367 tors. eta vs tors. theta energy: -232.783 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2448.790269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.790269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.296043 (E_RNA) where: Base-Base interactions energy: -1670.835 where: short stacking energy: -702.514 Base-Backbone interact. energy: -2.158 local terms energy: -777.303531 where: bonds (distance) C4'-P energy: -140.333 bonds (distance) P-C4' energy: -149.330 flat angles C4'-P-C4' energy: -184.823 flat angles P-C4'-P energy: -105.747 tors. eta vs tors. theta energy: -197.070 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2431.907829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.907829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.683433 (E_RNA) where: Base-Base interactions energy: -1644.405 where: short stacking energy: -700.180 Base-Backbone interact. energy: -3.899 local terms energy: -785.379422 where: bonds (distance) C4'-P energy: -146.437 bonds (distance) P-C4' energy: -140.937 flat angles C4'-P-C4' energy: -178.787 flat angles P-C4'-P energy: -112.038 tors. eta vs tors. theta energy: -207.180 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2315.797248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.797248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.825490 (E_RNA) where: Base-Base interactions energy: -1613.387 where: short stacking energy: -683.980 Base-Backbone interact. energy: -2.798 local terms energy: -701.640700 where: bonds (distance) C4'-P energy: -133.129 bonds (distance) P-C4' energy: -106.333 flat angles C4'-P-C4' energy: -163.391 flat angles P-C4'-P energy: -106.419 tors. eta vs tors. theta energy: -192.369 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: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -2221.358156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.358156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.448409 (E_RNA) where: Base-Base interactions energy: -1558.034 where: short stacking energy: -654.017 Base-Backbone interact. energy: 1.180 local terms energy: -666.593668 where: bonds (distance) C4'-P energy: -121.108 bonds (distance) P-C4' energy: -134.610 flat angles C4'-P-C4' energy: -140.532 flat angles P-C4'-P energy: -91.570 tors. eta vs tors. theta energy: -178.773 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -2025.998446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.998446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.719055 (E_RNA) where: Base-Base interactions energy: -1372.196 where: short stacking energy: -581.137 Base-Backbone interact. energy: -1.198 local terms energy: -654.325107 where: bonds (distance) C4'-P energy: -143.150 bonds (distance) P-C4' energy: -126.276 flat angles C4'-P-C4' energy: -152.414 flat angles P-C4'-P energy: -83.622 tors. eta vs tors. theta energy: -148.864 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1961.612353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.612353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.037011 (E_RNA) where: Base-Base interactions energy: -1324.872 where: short stacking energy: -566.866 Base-Backbone interact. energy: -2.148 local terms energy: -638.017746 where: bonds (distance) C4'-P energy: -120.074 bonds (distance) P-C4' energy: -128.740 flat angles C4'-P-C4' energy: -145.024 flat angles P-C4'-P energy: -104.497 tors. eta vs tors. theta energy: -139.682 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1885.066539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.066539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.470577 (E_RNA) where: Base-Base interactions energy: -1300.173 where: short stacking energy: -539.974 Base-Backbone interact. energy: 2.208 local terms energy: -590.505769 where: bonds (distance) C4'-P energy: -119.562 bonds (distance) P-C4' energy: -119.492 flat angles C4'-P-C4' energy: -144.826 flat angles P-C4'-P energy: -86.514 tors. eta vs tors. theta energy: -120.112 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2917.244488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2917.244488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.319479 (E_RNA) where: Base-Base interactions energy: -2030.185 where: short stacking energy: -850.361 Base-Backbone interact. energy: -4.727 local terms energy: -883.407693 where: bonds (distance) C4'-P energy: -162.690 bonds (distance) P-C4' energy: -167.814 flat angles C4'-P-C4' energy: -185.363 flat angles P-C4'-P energy: -131.988 tors. eta vs tors. theta energy: -235.552 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2829.799349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.799349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.327734 (E_RNA) where: Base-Base interactions energy: -1951.354 where: short stacking energy: -829.542 Base-Backbone interact. energy: -0.843 local terms energy: -879.130771 where: bonds (distance) C4'-P energy: -146.685 bonds (distance) P-C4' energy: -160.211 flat angles C4'-P-C4' energy: -188.219 flat angles P-C4'-P energy: -125.122 tors. eta vs tors. theta energy: -258.894 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2776.190102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.190102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.497007 (E_RNA) where: Base-Base interactions energy: -1946.951 where: short stacking energy: -799.204 Base-Backbone interact. energy: 4.173 local terms energy: -836.719187 where: bonds (distance) C4'-P energy: -143.578 bonds (distance) P-C4' energy: -157.772 flat angles C4'-P-C4' energy: -177.463 flat angles P-C4'-P energy: -114.159 tors. eta vs tors. theta energy: -243.746 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: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2518.838190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.838190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.961520 (E_RNA) where: Base-Base interactions energy: -1736.521 where: short stacking energy: -768.454 Base-Backbone interact. energy: -0.725 local terms energy: -783.714818 where: bonds (distance) C4'-P energy: -143.573 bonds (distance) P-C4' energy: -138.095 flat angles C4'-P-C4' energy: -165.759 flat angles P-C4'-P energy: -119.448 tors. eta vs tors. theta energy: -216.839 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: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2398.728242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.728242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.302001 (E_RNA) where: Base-Base interactions energy: -1638.547 where: short stacking energy: -684.934 Base-Backbone interact. energy: -2.261 local terms energy: -762.494627 where: bonds (distance) C4'-P energy: -133.813 bonds (distance) P-C4' energy: -147.495 flat angles C4'-P-C4' energy: -165.981 flat angles P-C4'-P energy: -108.834 tors. eta vs tors. theta energy: -206.372 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: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2341.914579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.914579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.562668 (E_RNA) where: Base-Base interactions energy: -1600.001 where: short stacking energy: -670.697 Base-Backbone interact. energy: -0.314 local terms energy: -743.247629 where: bonds (distance) C4'-P energy: -131.706 bonds (distance) P-C4' energy: -144.775 flat angles C4'-P-C4' energy: -170.581 flat angles P-C4'-P energy: -99.975 tors. eta vs tors. theta energy: -196.211 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -2222.748654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.748654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.651621 (E_RNA) where: Base-Base interactions energy: -1521.280 where: short stacking energy: -592.266 Base-Backbone interact. energy: -1.389 local terms energy: -702.982801 where: bonds (distance) C4'-P energy: -133.859 bonds (distance) P-C4' energy: -135.725 flat angles C4'-P-C4' energy: -148.042 flat angles P-C4'-P energy: -105.682 tors. eta vs tors. theta energy: -179.675 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -2020.281267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.281267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.248547 (E_RNA) where: Base-Base interactions energy: -1363.990 where: short stacking energy: -593.333 Base-Backbone interact. energy: -2.609 local terms energy: -657.649867 where: bonds (distance) C4'-P energy: -132.844 bonds (distance) P-C4' energy: -130.067 flat angles C4'-P-C4' energy: -156.073 flat angles P-C4'-P energy: -82.680 tors. eta vs tors. theta energy: -155.985 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: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -2004.225758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.225758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.948447 (E_RNA) where: Base-Base interactions energy: -1344.079 where: short stacking energy: -597.760 Base-Backbone interact. energy: -0.713 local terms energy: -662.156379 where: bonds (distance) C4'-P energy: -130.404 bonds (distance) P-C4' energy: -144.644 flat angles C4'-P-C4' energy: -138.298 flat angles P-C4'-P energy: -78.579 tors. eta vs tors. theta energy: -170.231 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1853.876023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.876023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.430616 (E_RNA) where: Base-Base interactions energy: -1293.775 where: short stacking energy: -529.629 Base-Backbone interact. energy: 10.480 local terms energy: -574.135107 where: bonds (distance) C4'-P energy: -115.101 bonds (distance) P-C4' energy: -112.751 flat angles C4'-P-C4' energy: -131.072 flat angles P-C4'-P energy: -84.332 tors. eta vs tors. theta energy: -130.880 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2911.708217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.708217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.165300 (E_RNA) where: Base-Base interactions energy: -2028.345 where: short stacking energy: -829.488 Base-Backbone interact. energy: 0.882 local terms energy: -886.702141 where: bonds (distance) C4'-P energy: -144.405 bonds (distance) P-C4' energy: -170.304 flat angles C4'-P-C4' energy: -191.949 flat angles P-C4'-P energy: -119.057 tors. eta vs tors. theta energy: -260.987 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: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2778.688333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.688333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.442891 (E_RNA) where: Base-Base interactions energy: -1920.054 where: short stacking energy: -843.270 Base-Backbone interact. energy: -0.899 local terms energy: -860.490770 where: bonds (distance) C4'-P energy: -150.244 bonds (distance) P-C4' energy: -162.901 flat angles C4'-P-C4' energy: -186.900 flat angles P-C4'-P energy: -107.448 tors. eta vs tors. theta energy: -252.999 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2797.373385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.373385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.249965 (E_RNA) where: Base-Base interactions energy: -1924.821 where: short stacking energy: -788.138 Base-Backbone interact. energy: 1.225 local terms energy: -876.654094 where: bonds (distance) C4'-P energy: -165.850 bonds (distance) P-C4' energy: -160.676 flat angles C4'-P-C4' energy: -193.976 flat angles P-C4'-P energy: -129.719 tors. eta vs tors. theta energy: -226.433 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2504.721016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.721016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.813892 (E_RNA) where: Base-Base interactions energy: -1707.999 where: short stacking energy: -740.043 Base-Backbone interact. energy: 2.525 local terms energy: -801.340061 where: bonds (distance) C4'-P energy: -169.066 bonds (distance) P-C4' energy: -149.241 flat angles C4'-P-C4' energy: -160.177 flat angles P-C4'-P energy: -117.166 tors. eta vs tors. theta energy: -205.690 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: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2446.552154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.552154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.072499 (E_RNA) where: Base-Base interactions energy: -1658.949 where: short stacking energy: -719.651 Base-Backbone interact. energy: -3.055 local terms energy: -786.069012 where: bonds (distance) C4'-P energy: -151.810 bonds (distance) P-C4' energy: -160.142 flat angles C4'-P-C4' energy: -160.369 flat angles P-C4'-P energy: -106.619 tors. eta vs tors. theta energy: -207.129 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2294.209686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.209686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.625898 (E_RNA) where: Base-Base interactions energy: -1555.187 where: short stacking energy: -659.151 Base-Backbone interact. energy: -5.079 local terms energy: -735.360433 where: bonds (distance) C4'-P energy: -153.655 bonds (distance) P-C4' energy: -143.450 flat angles C4'-P-C4' energy: -164.231 flat angles P-C4'-P energy: -90.710 tors. eta vs tors. theta energy: -183.315 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -2208.757669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.757669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.046451 (E_RNA) where: Base-Base interactions energy: -1510.715 where: short stacking energy: -637.545 Base-Backbone interact. energy: -0.571 local terms energy: -699.760396 where: bonds (distance) C4'-P energy: -136.241 bonds (distance) P-C4' energy: -141.396 flat angles C4'-P-C4' energy: -163.404 flat angles P-C4'-P energy: -81.585 tors. eta vs tors. theta energy: -177.134 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1969.143686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.143686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.972421 (E_RNA) where: Base-Base interactions energy: -1315.016 where: short stacking energy: -562.881 Base-Backbone interact. energy: -0.974 local terms energy: -655.981952 where: bonds (distance) C4'-P energy: -131.428 bonds (distance) P-C4' energy: -141.929 flat angles C4'-P-C4' energy: -158.840 flat angles P-C4'-P energy: -82.438 tors. eta vs tors. theta energy: -141.346 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1954.276794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.276794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.793713 (E_RNA) where: Base-Base interactions energy: -1369.102 where: short stacking energy: -556.194 Base-Backbone interact. energy: 6.087 local terms energy: -592.778256 where: bonds (distance) C4'-P energy: -116.034 bonds (distance) P-C4' energy: -114.383 flat angles C4'-P-C4' energy: -139.657 flat angles P-C4'-P energy: -78.927 tors. eta vs tors. theta energy: -143.777 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: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1806.538076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.538076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.984923 (E_RNA) where: Base-Base interactions energy: -1254.268 where: short stacking energy: -529.503 Base-Backbone interact. energy: -1.913 local terms energy: -556.804029 where: bonds (distance) C4'-P energy: -113.030 bonds (distance) P-C4' energy: -91.973 flat angles C4'-P-C4' energy: -144.467 flat angles P-C4'-P energy: -85.921 tors. eta vs tors. theta energy: -121.413 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2907.324376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.324376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.314331 (E_RNA) where: Base-Base interactions energy: -2028.155 where: short stacking energy: -832.525 Base-Backbone interact. energy: -4.489 local terms energy: -876.670191 where: bonds (distance) C4'-P energy: -164.042 bonds (distance) P-C4' energy: -146.865 flat angles C4'-P-C4' energy: -190.505 flat angles P-C4'-P energy: -136.358 tors. eta vs tors. theta energy: -238.900 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: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2827.048938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.048938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.145381 (E_RNA) where: Base-Base interactions energy: -1969.165 where: short stacking energy: -821.714 Base-Backbone interact. energy: -0.495 local terms energy: -860.485027 where: bonds (distance) C4'-P energy: -144.872 bonds (distance) P-C4' energy: -162.612 flat angles C4'-P-C4' energy: -180.518 flat angles P-C4'-P energy: -133.667 tors. eta vs tors. theta energy: -238.816 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2744.516632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.516632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.743769 (E_RNA) where: Base-Base interactions energy: -1892.968 where: short stacking energy: -810.335 Base-Backbone interact. energy: -0.358 local terms energy: -852.418224 where: bonds (distance) C4'-P energy: -159.263 bonds (distance) P-C4' energy: -164.196 flat angles C4'-P-C4' energy: -171.814 flat angles P-C4'-P energy: -120.014 tors. eta vs tors. theta energy: -237.131 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2480.908693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.908693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.046098 (E_RNA) where: Base-Base interactions energy: -1697.260 where: short stacking energy: -745.647 Base-Backbone interact. energy: -1.126 local terms energy: -784.659509 where: bonds (distance) C4'-P energy: -137.133 bonds (distance) P-C4' energy: -166.624 flat angles C4'-P-C4' energy: -162.928 flat angles P-C4'-P energy: -111.948 tors. eta vs tors. theta energy: -206.026 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2394.929354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.929354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.184576 (E_RNA) where: Base-Base interactions energy: -1633.704 where: short stacking energy: -685.964 Base-Backbone interact. energy: -3.802 local terms energy: -759.678307 where: bonds (distance) C4'-P energy: -138.390 bonds (distance) P-C4' energy: -132.073 flat angles C4'-P-C4' energy: -181.339 flat angles P-C4'-P energy: -104.036 tors. eta vs tors. theta energy: -203.841 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2316.476577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.476577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.650091 (E_RNA) where: Base-Base interactions energy: -1599.953 where: short stacking energy: -674.869 Base-Backbone interact. energy: 7.431 local terms energy: -725.127767 where: bonds (distance) C4'-P energy: -135.850 bonds (distance) P-C4' energy: -138.802 flat angles C4'-P-C4' energy: -142.930 flat angles P-C4'-P energy: -113.228 tors. eta vs tors. theta energy: -194.318 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -2228.619159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.619159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.121658 (E_RNA) where: Base-Base interactions energy: -1532.223 where: short stacking energy: -658.716 Base-Backbone interact. energy: -2.494 local terms energy: -695.404636 where: bonds (distance) C4'-P energy: -130.470 bonds (distance) P-C4' energy: -136.476 flat angles C4'-P-C4' energy: -153.728 flat angles P-C4'-P energy: -89.112 tors. eta vs tors. theta energy: -185.619 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -2005.858652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.858652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.767341 (E_RNA) where: Base-Base interactions energy: -1348.068 where: short stacking energy: -594.907 Base-Backbone interact. energy: 0.271 local terms energy: -659.970558 where: bonds (distance) C4'-P energy: -117.578 bonds (distance) P-C4' energy: -143.966 flat angles C4'-P-C4' energy: -143.406 flat angles P-C4'-P energy: -95.769 tors. eta vs tors. theta energy: -159.251 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: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1965.995498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.995498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.811497 (E_RNA) where: Base-Base interactions energy: -1339.463 where: short stacking energy: -568.469 Base-Backbone interact. energy: 0.876 local terms energy: -631.223691 where: bonds (distance) C4'-P energy: -124.098 bonds (distance) P-C4' energy: -126.398 flat angles C4'-P-C4' energy: -140.401 flat angles P-C4'-P energy: -86.861 tors. eta vs tors. theta energy: -153.467 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1852.019584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.019584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.686918 (E_RNA) where: Base-Base interactions energy: -1262.353 where: short stacking energy: -520.676 Base-Backbone interact. energy: -2.190 local terms energy: -593.143390 where: bonds (distance) C4'-P energy: -122.263 bonds (distance) P-C4' energy: -141.599 flat angles C4'-P-C4' energy: -122.879 flat angles P-C4'-P energy: -77.057 tors. eta vs tors. theta energy: -129.345 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: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2965.245217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.245217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.390895 (E_RNA) where: Base-Base interactions energy: -2076.747 where: short stacking energy: -823.681 Base-Backbone interact. energy: -1.745 local terms energy: -887.899040 where: bonds (distance) C4'-P energy: -157.668 bonds (distance) P-C4' energy: -163.975 flat angles C4'-P-C4' energy: -189.650 flat angles P-C4'-P energy: -127.558 tors. eta vs tors. theta energy: -249.048 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2836.028225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.028225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.416874 (E_RNA) where: Base-Base interactions energy: -1981.975 where: short stacking energy: -804.762 Base-Backbone interact. energy: 2.444 local terms energy: -858.885064 where: bonds (distance) C4'-P energy: -162.947 bonds (distance) P-C4' energy: -157.896 flat angles C4'-P-C4' energy: -185.458 flat angles P-C4'-P energy: -124.073 tors. eta vs tors. theta energy: -228.511 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2670.204076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.204076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.741900 (E_RNA) where: Base-Base interactions energy: -1858.226 where: short stacking energy: -794.316 Base-Backbone interact. energy: -3.275 local terms energy: -810.240479 where: bonds (distance) C4'-P energy: -135.037 bonds (distance) P-C4' energy: -143.777 flat angles C4'-P-C4' energy: -177.426 flat angles P-C4'-P energy: -114.017 tors. eta vs tors. theta energy: -239.984 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2462.906617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.906617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.688858 (E_RNA) where: Base-Base interactions energy: -1711.348 where: short stacking energy: -714.936 Base-Backbone interact. energy: -5.870 local terms energy: -747.471170 where: bonds (distance) C4'-P energy: -133.478 bonds (distance) P-C4' energy: -143.596 flat angles C4'-P-C4' energy: -164.443 flat angles P-C4'-P energy: -103.048 tors. eta vs tors. theta energy: -202.906 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2373.953192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.953192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.159118 (E_RNA) where: Base-Base interactions energy: -1613.827 where: short stacking energy: -699.895 Base-Backbone interact. energy: -3.712 local terms energy: -759.620617 where: bonds (distance) C4'-P energy: -132.927 bonds (distance) P-C4' energy: -151.033 flat angles C4'-P-C4' energy: -163.989 flat angles P-C4'-P energy: -113.040 tors. eta vs tors. theta energy: -198.632 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2345.720397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.720397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.749609 (E_RNA) where: Base-Base interactions energy: -1585.009 where: short stacking energy: -669.669 Base-Backbone interact. energy: 4.384 local terms energy: -767.124339 where: bonds (distance) C4'-P energy: -135.722 bonds (distance) P-C4' energy: -155.346 flat angles C4'-P-C4' energy: -175.352 flat angles P-C4'-P energy: -108.988 tors. eta vs tors. theta energy: -191.717 Dist. restrs. and SS energy: 2.029 (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: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2184.692981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.692981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.790173 (E_RNA) where: Base-Base interactions energy: -1509.203 where: short stacking energy: -639.505 Base-Backbone interact. energy: 0.688 local terms energy: -678.275597 where: bonds (distance) C4'-P energy: -121.599 bonds (distance) P-C4' energy: -138.113 flat angles C4'-P-C4' energy: -154.862 flat angles P-C4'-P energy: -101.407 tors. eta vs tors. theta energy: -162.295 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -2002.102519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.102519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.508133 (E_RNA) where: Base-Base interactions energy: -1333.714 where: short stacking energy: -587.713 Base-Backbone interact. energy: 1.543 local terms energy: -672.337338 where: bonds (distance) C4'-P energy: -150.023 bonds (distance) P-C4' energy: -150.756 flat angles C4'-P-C4' energy: -138.376 flat angles P-C4'-P energy: -88.876 tors. eta vs tors. theta energy: -144.307 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: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1972.212145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.212145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.412039 (E_RNA) where: Base-Base interactions energy: -1328.811 where: short stacking energy: -573.129 Base-Backbone interact. energy: 7.339 local terms energy: -653.940529 where: bonds (distance) C4'-P energy: -138.771 bonds (distance) P-C4' energy: -129.125 flat angles C4'-P-C4' energy: -143.167 flat angles P-C4'-P energy: -91.022 tors. eta vs tors. theta energy: -151.855 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: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1914.113577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.113577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.951113 (E_RNA) where: Base-Base interactions energy: -1284.127 where: short stacking energy: -535.918 Base-Backbone interact. energy: 4.603 local terms energy: -640.427422 where: bonds (distance) C4'-P energy: -130.950 bonds (distance) P-C4' energy: -136.951 flat angles C4'-P-C4' energy: -149.629 flat angles P-C4'-P energy: -103.793 tors. eta vs tors. theta energy: -119.104 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2947.459609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.459609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.516534 (E_RNA) where: Base-Base interactions energy: -2062.500 where: short stacking energy: -851.132 Base-Backbone interact. energy: -4.626 local terms energy: -883.390889 where: bonds (distance) C4'-P energy: -154.770 bonds (distance) P-C4' energy: -158.659 flat angles C4'-P-C4' energy: -190.707 flat angles P-C4'-P energy: -128.047 tors. eta vs tors. theta energy: -251.207 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2832.511992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.511992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.441179 (E_RNA) where: Base-Base interactions energy: -1986.359 where: short stacking energy: -799.092 Base-Backbone interact. energy: -4.230 local terms energy: -844.852049 where: bonds (distance) C4'-P energy: -160.138 bonds (distance) P-C4' energy: -149.040 flat angles C4'-P-C4' energy: -179.749 flat angles P-C4'-P energy: -114.178 tors. eta vs tors. theta energy: -241.748 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2690.402128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.402128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.319845 (E_RNA) where: Base-Base interactions energy: -1874.803 where: short stacking energy: -792.228 Base-Backbone interact. energy: -1.372 local terms energy: -816.144420 where: bonds (distance) C4'-P energy: -146.618 bonds (distance) P-C4' energy: -150.490 flat angles C4'-P-C4' energy: -178.210 flat angles P-C4'-P energy: -108.544 tors. eta vs tors. theta energy: -232.282 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2472.655899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.655899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.904949 (E_RNA) where: Base-Base interactions energy: -1687.474 where: short stacking energy: -683.910 Base-Backbone interact. energy: 4.428 local terms energy: -790.858949 where: bonds (distance) C4'-P energy: -141.407 bonds (distance) P-C4' energy: -147.697 flat angles C4'-P-C4' energy: -181.395 flat angles P-C4'-P energy: -113.378 tors. eta vs tors. theta energy: -206.982 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2361.583778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.583778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.967348 (E_RNA) where: Base-Base interactions energy: -1629.018 where: short stacking energy: -689.167 Base-Backbone interact. energy: 3.033 local terms energy: -738.982732 where: bonds (distance) C4'-P energy: -129.924 bonds (distance) P-C4' energy: -151.253 flat angles C4'-P-C4' energy: -164.926 flat angles P-C4'-P energy: -97.721 tors. eta vs tors. theta energy: -195.159 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -2297.632389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.632389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.619260 (E_RNA) where: Base-Base interactions energy: -1571.972 where: short stacking energy: -668.136 Base-Backbone interact. energy: -1.292 local terms energy: -727.355463 where: bonds (distance) C4'-P energy: -137.214 bonds (distance) P-C4' energy: -145.150 flat angles C4'-P-C4' energy: -156.541 flat angles P-C4'-P energy: -103.886 tors. eta vs tors. theta energy: -184.564 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -2177.179593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.179593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.798798 (E_RNA) where: Base-Base interactions energy: -1453.849 where: short stacking energy: -588.764 Base-Backbone interact. energy: 1.525 local terms energy: -727.475295 where: bonds (distance) C4'-P energy: -151.483 bonds (distance) P-C4' energy: -162.395 flat angles C4'-P-C4' energy: -149.398 flat angles P-C4'-P energy: -102.984 tors. eta vs tors. theta energy: -161.214 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -2026.792868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.792868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.392922 (E_RNA) where: Base-Base interactions energy: -1343.520 where: short stacking energy: -570.414 Base-Backbone interact. energy: -2.737 local terms energy: -683.135448 where: bonds (distance) C4'-P energy: -134.527 bonds (distance) P-C4' energy: -145.575 flat angles C4'-P-C4' energy: -155.115 flat angles P-C4'-P energy: -89.207 tors. eta vs tors. theta energy: -158.712 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1931.316277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.316277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.545216 (E_RNA) where: Base-Base interactions energy: -1290.939 where: short stacking energy: -548.332 Base-Backbone interact. energy: 1.225 local terms energy: -644.830692 where: bonds (distance) C4'-P energy: -129.842 bonds (distance) P-C4' energy: -138.267 flat angles C4'-P-C4' energy: -140.628 flat angles P-C4'-P energy: -92.072 tors. eta vs tors. theta energy: -144.021 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1827.579809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.579809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.682644 (E_RNA) where: Base-Base interactions energy: -1245.317 where: short stacking energy: -533.680 Base-Backbone interact. energy: 1.887 local terms energy: -591.252858 where: bonds (distance) C4'-P energy: -134.380 bonds (distance) P-C4' energy: -113.655 flat angles C4'-P-C4' energy: -132.169 flat angles P-C4'-P energy: -73.693 tors. eta vs tors. theta energy: -137.356 Dist. restrs. and SS energy: 7.103 (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: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2954.245871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.245871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.419753 (E_RNA) where: Base-Base interactions energy: -2084.378 where: short stacking energy: -863.139 Base-Backbone interact. energy: -2.166 local terms energy: -870.875741 where: bonds (distance) C4'-P energy: -157.957 bonds (distance) P-C4' energy: -171.968 flat angles C4'-P-C4' energy: -179.264 flat angles P-C4'-P energy: -109.975 tors. eta vs tors. theta energy: -251.713 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: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2826.128597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.128597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.515412 (E_RNA) where: Base-Base interactions energy: -1963.806 where: short stacking energy: -802.345 Base-Backbone interact. energy: -2.824 local terms energy: -860.885734 where: bonds (distance) C4'-P energy: -152.423 bonds (distance) P-C4' energy: -163.840 flat angles C4'-P-C4' energy: -176.380 flat angles P-C4'-P energy: -129.911 tors. eta vs tors. theta energy: -238.331 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2689.662017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.662017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.130883 (E_RNA) where: Base-Base interactions energy: -1849.423 where: short stacking energy: -814.877 Base-Backbone interact. energy: -0.692 local terms energy: -842.014998 where: bonds (distance) C4'-P energy: -149.084 bonds (distance) P-C4' energy: -151.248 flat angles C4'-P-C4' energy: -179.010 flat angles P-C4'-P energy: -126.209 tors. eta vs tors. theta energy: -236.464 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2496.886133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.886133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.416940 (E_RNA) where: Base-Base interactions energy: -1698.595 where: short stacking energy: -742.357 Base-Backbone interact. energy: -2.836 local terms energy: -798.986596 where: bonds (distance) C4'-P energy: -153.115 bonds (distance) P-C4' energy: -146.625 flat angles C4'-P-C4' energy: -175.415 flat angles P-C4'-P energy: -108.049 tors. eta vs tors. theta energy: -215.782 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2402.628085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.628085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.695835 (E_RNA) where: Base-Base interactions energy: -1651.283 where: short stacking energy: -720.684 Base-Backbone interact. energy: 0.269 local terms energy: -753.681939 where: bonds (distance) C4'-P energy: -158.348 bonds (distance) P-C4' energy: -127.499 flat angles C4'-P-C4' energy: -170.082 flat angles P-C4'-P energy: -95.424 tors. eta vs tors. theta energy: -202.330 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: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -2347.892878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.892878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.002689 (E_RNA) where: Base-Base interactions energy: -1616.549 where: short stacking energy: -695.402 Base-Backbone interact. energy: -3.254 local terms energy: -730.199788 where: bonds (distance) C4'-P energy: -127.196 bonds (distance) P-C4' energy: -147.245 flat angles C4'-P-C4' energy: -156.092 flat angles P-C4'-P energy: -113.480 tors. eta vs tors. theta energy: -186.186 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: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2179.806719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.806719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.070579 (E_RNA) where: Base-Base interactions energy: -1490.790 where: short stacking energy: -629.781 Base-Backbone interact. energy: 9.947 local terms energy: -701.228085 where: bonds (distance) C4'-P energy: -130.165 bonds (distance) P-C4' energy: -139.813 flat angles C4'-P-C4' energy: -156.124 flat angles P-C4'-P energy: -97.689 tors. eta vs tors. theta energy: -177.437 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -2035.593268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.593268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.399699 (E_RNA) where: Base-Base interactions energy: -1387.291 where: short stacking energy: -577.834 Base-Backbone interact. energy: -2.268 local terms energy: -648.841055 where: bonds (distance) C4'-P energy: -119.507 bonds (distance) P-C4' energy: -117.797 flat angles C4'-P-C4' energy: -161.850 flat angles P-C4'-P energy: -87.466 tors. eta vs tors. theta energy: -162.222 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1899.528726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.528726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.172067 (E_RNA) where: Base-Base interactions energy: -1283.433 where: short stacking energy: -555.517 Base-Backbone interact. energy: 4.101 local terms energy: -629.839890 where: bonds (distance) C4'-P energy: -130.144 bonds (distance) P-C4' energy: -133.703 flat angles C4'-P-C4' energy: -149.515 flat angles P-C4'-P energy: -89.230 tors. eta vs tors. theta energy: -127.249 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1796.418808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.418808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.387219 (E_RNA) where: Base-Base interactions energy: -1193.715 where: short stacking energy: -499.735 Base-Backbone interact. energy: -7.045 local terms energy: -604.627319 where: bonds (distance) C4'-P energy: -132.232 bonds (distance) P-C4' energy: -131.254 flat angles C4'-P-C4' energy: -131.355 flat angles P-C4'-P energy: -79.726 tors. eta vs tors. theta energy: -130.061 Dist. restrs. and SS energy: 8.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2951.122743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.122743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.823707 (E_RNA) where: Base-Base interactions energy: -2038.041 where: short stacking energy: -872.426 Base-Backbone interact. energy: -1.347 local terms energy: -913.435422 where: bonds (distance) C4'-P energy: -157.129 bonds (distance) P-C4' energy: -167.249 flat angles C4'-P-C4' energy: -195.076 flat angles P-C4'-P energy: -133.741 tors. eta vs tors. theta energy: -260.241 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2846.567711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2846.567711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.006305 (E_RNA) where: Base-Base interactions energy: -1959.386 where: short stacking energy: -809.902 Base-Backbone interact. energy: -2.517 local terms energy: -886.103396 where: bonds (distance) C4'-P energy: -177.199 bonds (distance) P-C4' energy: -160.986 flat angles C4'-P-C4' energy: -189.756 flat angles P-C4'-P energy: -123.128 tors. eta vs tors. theta energy: -235.034 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2754.659489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.659489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.112378 (E_RNA) where: Base-Base interactions energy: -1902.362 where: short stacking energy: -819.524 Base-Backbone interact. energy: 1.473 local terms energy: -857.223858 where: bonds (distance) C4'-P energy: -166.498 bonds (distance) P-C4' energy: -155.065 flat angles C4'-P-C4' energy: -173.801 flat angles P-C4'-P energy: -116.759 tors. eta vs tors. theta energy: -245.101 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2527.551421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.551421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.017348 (E_RNA) where: Base-Base interactions energy: -1743.140 where: short stacking energy: -710.456 Base-Backbone interact. energy: 3.467 local terms energy: -790.344820 where: bonds (distance) C4'-P energy: -157.962 bonds (distance) P-C4' energy: -150.690 flat angles C4'-P-C4' energy: -167.690 flat angles P-C4'-P energy: -113.839 tors. eta vs tors. theta energy: -200.165 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2452.547304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.547304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.582381 (E_RNA) where: Base-Base interactions energy: -1677.916 where: short stacking energy: -721.416 Base-Backbone interact. energy: -4.362 local terms energy: -772.304224 where: bonds (distance) C4'-P energy: -139.208 bonds (distance) P-C4' energy: -150.352 flat angles C4'-P-C4' energy: -162.087 flat angles P-C4'-P energy: -108.338 tors. eta vs tors. theta energy: -212.320 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2290.114032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.114032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.399984 (E_RNA) where: Base-Base interactions energy: -1596.761 where: short stacking energy: -677.196 Base-Backbone interact. energy: -7.023 local terms energy: -688.615886 where: bonds (distance) C4'-P energy: -122.970 bonds (distance) P-C4' energy: -123.732 flat angles C4'-P-C4' energy: -153.914 flat angles P-C4'-P energy: -96.404 tors. eta vs tors. theta energy: -191.596 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: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2228.424418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.424418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.344016 (E_RNA) where: Base-Base interactions energy: -1549.314 where: short stacking energy: -656.535 Base-Backbone interact. energy: 1.948 local terms energy: -682.978281 where: bonds (distance) C4'-P energy: -132.023 bonds (distance) P-C4' energy: -138.569 flat angles C4'-P-C4' energy: -153.151 flat angles P-C4'-P energy: -86.024 tors. eta vs tors. theta energy: -173.211 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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -2008.094194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.094194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.418271 (E_RNA) where: Base-Base interactions energy: -1349.993 where: short stacking energy: -551.501 Base-Backbone interact. energy: -2.010 local terms energy: -658.415134 where: bonds (distance) C4'-P energy: -131.167 bonds (distance) P-C4' energy: -136.070 flat angles C4'-P-C4' energy: -160.558 flat angles P-C4'-P energy: -90.294 tors. eta vs tors. theta energy: -140.326 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: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1963.321387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.321387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.357078 (E_RNA) where: Base-Base interactions energy: -1340.133 where: short stacking energy: -549.664 Base-Backbone interact. energy: 2.448 local terms energy: -628.672499 where: bonds (distance) C4'-P energy: -114.792 bonds (distance) P-C4' energy: -145.133 flat angles C4'-P-C4' energy: -140.173 flat angles P-C4'-P energy: -97.835 tors. eta vs tors. theta energy: -130.739 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: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1863.988436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.988436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.167638 (E_RNA) where: Base-Base interactions energy: -1278.214 where: short stacking energy: -505.418 Base-Backbone interact. energy: -0.933 local terms energy: -592.020515 where: bonds (distance) C4'-P energy: -105.853 bonds (distance) P-C4' energy: -149.214 flat angles C4'-P-C4' energy: -123.954 flat angles P-C4'-P energy: -88.690 tors. eta vs tors. theta energy: -124.309 Dist. restrs. and SS energy: 7.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2896.246513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.246513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.433327 (E_RNA) where: Base-Base interactions energy: -2017.442 where: short stacking energy: -870.483 Base-Backbone interact. energy: -3.579 local terms energy: -877.413094 where: bonds (distance) C4'-P energy: -160.371 bonds (distance) P-C4' energy: -145.999 flat angles C4'-P-C4' energy: -191.036 flat angles P-C4'-P energy: -121.245 tors. eta vs tors. theta energy: -258.762 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2813.486565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.486565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.031432 (E_RNA) where: Base-Base interactions energy: -1981.679 where: short stacking energy: -828.843 Base-Backbone interact. energy: 2.105 local terms energy: -836.457583 where: bonds (distance) C4'-P energy: -159.229 bonds (distance) P-C4' energy: -141.474 flat angles C4'-P-C4' energy: -175.474 flat angles P-C4'-P energy: -124.977 tors. eta vs tors. theta energy: -235.303 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2703.505002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.505002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.973337 (E_RNA) where: Base-Base interactions energy: -1878.277 where: short stacking energy: -829.341 Base-Backbone interact. energy: -1.072 local terms energy: -826.624327 where: bonds (distance) C4'-P energy: -139.293 bonds (distance) P-C4' energy: -144.911 flat angles C4'-P-C4' energy: -167.048 flat angles P-C4'-P energy: -125.085 tors. eta vs tors. theta energy: -250.288 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2547.225553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.225553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.478151 (E_RNA) where: Base-Base interactions energy: -1741.695 where: short stacking energy: -744.085 Base-Backbone interact. energy: -2.327 local terms energy: -805.456578 where: bonds (distance) C4'-P energy: -156.113 bonds (distance) P-C4' energy: -151.143 flat angles C4'-P-C4' energy: -173.016 flat angles P-C4'-P energy: -116.201 tors. eta vs tors. theta energy: -208.983 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2400.053965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.053965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.225211 (E_RNA) where: Base-Base interactions energy: -1643.308 where: short stacking energy: -722.253 Base-Backbone interact. energy: -3.567 local terms energy: -755.350411 where: bonds (distance) C4'-P energy: -134.718 bonds (distance) P-C4' energy: -136.008 flat angles C4'-P-C4' energy: -160.694 flat angles P-C4'-P energy: -108.040 tors. eta vs tors. theta energy: -215.891 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -2324.967178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.967178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.971186 (E_RNA) where: Base-Base interactions energy: -1566.028 where: short stacking energy: -673.813 Base-Backbone interact. energy: -0.478 local terms energy: -759.465156 where: bonds (distance) C4'-P energy: -144.558 bonds (distance) P-C4' energy: -163.023 flat angles C4'-P-C4' energy: -158.920 flat angles P-C4'-P energy: -108.851 tors. eta vs tors. theta energy: -184.113 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2202.362164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.362164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.978978 (E_RNA) where: Base-Base interactions energy: -1497.755 where: short stacking energy: -635.764 Base-Backbone interact. energy: -3.495 local terms energy: -704.729484 where: bonds (distance) C4'-P energy: -129.096 bonds (distance) P-C4' energy: -135.753 flat angles C4'-P-C4' energy: -170.237 flat angles P-C4'-P energy: -94.735 tors. eta vs tors. theta energy: -174.909 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1990.710334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.710334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.725011 (E_RNA) where: Base-Base interactions energy: -1312.792 where: short stacking energy: -557.128 Base-Backbone interact. energy: 0.565 local terms energy: -681.498248 where: bonds (distance) C4'-P energy: -121.632 bonds (distance) P-C4' energy: -151.348 flat angles C4'-P-C4' energy: -154.589 flat angles P-C4'-P energy: -94.155 tors. eta vs tors. theta energy: -159.775 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: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1909.869169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.869169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.707929 (E_RNA) where: Base-Base interactions energy: -1288.974 where: short stacking energy: -541.489 Base-Backbone interact. energy: 0.054 local terms energy: -623.788119 where: bonds (distance) C4'-P energy: -128.989 bonds (distance) P-C4' energy: -124.829 flat angles C4'-P-C4' energy: -145.682 flat angles P-C4'-P energy: -97.649 tors. eta vs tors. theta energy: -126.638 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: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1888.656616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.656616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.682487 (E_RNA) where: Base-Base interactions energy: -1308.672 where: short stacking energy: -540.763 Base-Backbone interact. energy: -4.475 local terms energy: -580.535599 where: bonds (distance) C4'-P energy: -104.617 bonds (distance) P-C4' energy: -125.304 flat angles C4'-P-C4' energy: -147.674 flat angles P-C4'-P energy: -74.019 tors. eta vs tors. theta energy: -128.921 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2893.207212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.207212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.222876 (E_RNA) where: Base-Base interactions energy: -2016.166 where: short stacking energy: -849.484 Base-Backbone interact. energy: -2.203 local terms energy: -876.853709 where: bonds (distance) C4'-P energy: -164.574 bonds (distance) P-C4' energy: -155.994 flat angles C4'-P-C4' energy: -181.882 flat angles P-C4'-P energy: -124.400 tors. eta vs tors. theta energy: -250.004 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2874.067026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.067026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.296921 (E_RNA) where: Base-Base interactions energy: -2001.954 where: short stacking energy: -843.933 Base-Backbone interact. energy: -5.328 local terms energy: -869.014777 where: bonds (distance) C4'-P energy: -149.324 bonds (distance) P-C4' energy: -164.769 flat angles C4'-P-C4' energy: -191.089 flat angles P-C4'-P energy: -121.700 tors. eta vs tors. theta energy: -242.134 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2717.697756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.697756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.066474 (E_RNA) where: Base-Base interactions energy: -1894.526 where: short stacking energy: -803.639 Base-Backbone interact. energy: 3.135 local terms energy: -828.676043 where: bonds (distance) C4'-P energy: -144.393 bonds (distance) P-C4' energy: -156.801 flat angles C4'-P-C4' energy: -163.633 flat angles P-C4'-P energy: -125.666 tors. eta vs tors. theta energy: -238.183 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2500.807059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.807059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.052057 (E_RNA) where: Base-Base interactions energy: -1758.544 where: short stacking energy: -719.347 Base-Backbone interact. energy: -2.181 local terms energy: -742.326302 where: bonds (distance) C4'-P energy: -126.987 bonds (distance) P-C4' energy: -135.533 flat angles C4'-P-C4' energy: -167.243 flat angles P-C4'-P energy: -101.997 tors. eta vs tors. theta energy: -210.566 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -2351.150290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.150290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.998864 (E_RNA) where: Base-Base interactions energy: -1602.012 where: short stacking energy: -688.373 Base-Backbone interact. energy: -2.166 local terms energy: -748.821026 where: bonds (distance) C4'-P energy: -121.753 bonds (distance) P-C4' energy: -142.489 flat angles C4'-P-C4' energy: -173.322 flat angles P-C4'-P energy: -113.189 tors. eta vs tors. theta energy: -198.068 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2337.434643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.434643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.333552 (E_RNA) where: Base-Base interactions energy: -1598.838 where: short stacking energy: -702.041 Base-Backbone interact. energy: 0.218 local terms energy: -741.713202 where: bonds (distance) C4'-P energy: -130.566 bonds (distance) P-C4' energy: -137.453 flat angles C4'-P-C4' energy: -164.962 flat angles P-C4'-P energy: -100.828 tors. eta vs tors. theta energy: -207.905 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2220.290340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.290340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.518240 (E_RNA) where: Base-Base interactions energy: -1538.779 where: short stacking energy: -650.228 Base-Backbone interact. energy: 7.984 local terms energy: -691.723894 where: bonds (distance) C4'-P energy: -123.348 bonds (distance) P-C4' energy: -130.168 flat angles C4'-P-C4' energy: -168.225 flat angles P-C4'-P energy: -94.458 tors. eta vs tors. theta energy: -175.525 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1997.579630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.579630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.071036 (E_RNA) where: Base-Base interactions energy: -1341.276 where: short stacking energy: -560.470 Base-Backbone interact. energy: -0.889 local terms energy: -657.906104 where: bonds (distance) C4'-P energy: -124.286 bonds (distance) P-C4' energy: -146.922 flat angles C4'-P-C4' energy: -146.834 flat angles P-C4'-P energy: -97.601 tors. eta vs tors. theta energy: -142.263 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1955.352407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.352407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.159219 (E_RNA) where: Base-Base interactions energy: -1374.424 where: short stacking energy: -580.874 Base-Backbone interact. energy: -1.586 local terms energy: -583.148736 where: bonds (distance) C4'-P energy: -108.818 bonds (distance) P-C4' energy: -104.830 flat angles C4'-P-C4' energy: -143.807 flat angles P-C4'-P energy: -75.977 tors. eta vs tors. theta energy: -149.716 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: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1867.433481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.433481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.855808 (E_RNA) where: Base-Base interactions energy: -1259.557 where: short stacking energy: -536.083 Base-Backbone interact. energy: -2.621 local terms energy: -609.678001 where: bonds (distance) C4'-P energy: -113.543 bonds (distance) P-C4' energy: -128.027 flat angles C4'-P-C4' energy: -141.876 flat angles P-C4'-P energy: -85.113 tors. eta vs tors. theta energy: -141.119 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2930.654856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.654856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.086423 (E_RNA) where: Base-Base interactions energy: -2049.994 where: short stacking energy: -857.383 Base-Backbone interact. energy: -2.630 local terms energy: -880.462000 where: bonds (distance) C4'-P energy: -151.190 bonds (distance) P-C4' energy: -162.497 flat angles C4'-P-C4' energy: -188.182 flat angles P-C4'-P energy: -125.379 tors. eta vs tors. theta energy: -253.214 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: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2849.916786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.916786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.918309 (E_RNA) where: Base-Base interactions energy: -1951.959 where: short stacking energy: -814.508 Base-Backbone interact. energy: -2.756 local terms energy: -896.203371 where: bonds (distance) C4'-P energy: -157.547 bonds (distance) P-C4' energy: -173.008 flat angles C4'-P-C4' energy: -188.114 flat angles P-C4'-P energy: -128.926 tors. eta vs tors. theta energy: -248.608 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2714.644407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.644407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.296317 (E_RNA) where: Base-Base interactions energy: -1881.544 where: short stacking energy: -823.275 Base-Backbone interact. energy: 3.722 local terms energy: -840.474436 where: bonds (distance) C4'-P energy: -153.824 bonds (distance) P-C4' energy: -147.277 flat angles C4'-P-C4' energy: -181.739 flat angles P-C4'-P energy: -107.494 tors. eta vs tors. theta energy: -250.140 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2513.858285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.858285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.678924 (E_RNA) where: Base-Base interactions energy: -1724.452 where: short stacking energy: -753.474 Base-Backbone interact. energy: -2.398 local terms energy: -788.829049 where: bonds (distance) C4'-P energy: -134.485 bonds (distance) P-C4' energy: -152.701 flat angles C4'-P-C4' energy: -170.278 flat angles P-C4'-P energy: -108.782 tors. eta vs tors. theta energy: -222.584 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -2420.690541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.690541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.075374 (E_RNA) where: Base-Base interactions energy: -1649.862 where: short stacking energy: -709.036 Base-Backbone interact. energy: 0.792 local terms energy: -773.004897 where: bonds (distance) C4'-P energy: -154.486 bonds (distance) P-C4' energy: -152.268 flat angles C4'-P-C4' energy: -156.757 flat angles P-C4'-P energy: -107.067 tors. eta vs tors. theta energy: -202.426 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -2355.786827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.786827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.211965 (E_RNA) where: Base-Base interactions energy: -1627.692 where: short stacking energy: -671.796 Base-Backbone interact. energy: 0.471 local terms energy: -730.991763 where: bonds (distance) C4'-P energy: -129.823 bonds (distance) P-C4' energy: -149.596 flat angles C4'-P-C4' energy: -153.851 flat angles P-C4'-P energy: -89.279 tors. eta vs tors. theta energy: -208.444 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -2167.723817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.723817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.882095 (E_RNA) where: Base-Base interactions energy: -1504.203 where: short stacking energy: -617.939 Base-Backbone interact. energy: -2.939 local terms energy: -662.739656 where: bonds (distance) C4'-P energy: -109.220 bonds (distance) P-C4' energy: -142.516 flat angles C4'-P-C4' energy: -166.110 flat angles P-C4'-P energy: -88.972 tors. eta vs tors. theta energy: -155.921 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -2026.640852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.640852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.521876 (E_RNA) where: Base-Base interactions energy: -1362.726 where: short stacking energy: -560.741 Base-Backbone interact. energy: -1.299 local terms energy: -664.496843 where: bonds (distance) C4'-P energy: -132.447 bonds (distance) P-C4' energy: -134.081 flat angles C4'-P-C4' energy: -139.759 flat angles P-C4'-P energy: -101.957 tors. eta vs tors. theta energy: -156.253 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1957.952567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.952567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.192088 (E_RNA) where: Base-Base interactions energy: -1330.200 where: short stacking energy: -551.050 Base-Backbone interact. energy: 2.936 local terms energy: -633.928001 where: bonds (distance) C4'-P energy: -147.161 bonds (distance) P-C4' energy: -141.096 flat angles C4'-P-C4' energy: -125.283 flat angles P-C4'-P energy: -85.187 tors. eta vs tors. theta energy: -135.202 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: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1855.814096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.814096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.619228 (E_RNA) where: Base-Base interactions energy: -1269.324 where: short stacking energy: -510.298 Base-Backbone interact. energy: 0.999 local terms energy: -592.294652 where: bonds (distance) C4'-P energy: -139.025 bonds (distance) P-C4' energy: -122.465 flat angles C4'-P-C4' energy: -133.676 flat angles P-C4'-P energy: -80.922 tors. eta vs tors. theta energy: -116.207 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2911.483277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.483277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.328754 (E_RNA) where: Base-Base interactions energy: -2044.871 where: short stacking energy: -869.924 Base-Backbone interact. energy: -5.617 local terms energy: -863.840927 where: bonds (distance) C4'-P energy: -156.123 bonds (distance) P-C4' energy: -156.619 flat angles C4'-P-C4' energy: -180.831 flat angles P-C4'-P energy: -121.923 tors. eta vs tors. theta energy: -248.345 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2861.817171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.817171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.459118 (E_RNA) where: Base-Base interactions energy: -1995.572 where: short stacking energy: -812.896 Base-Backbone interact. energy: -3.253 local terms energy: -864.633808 where: bonds (distance) C4'-P energy: -157.548 bonds (distance) P-C4' energy: -158.858 flat angles C4'-P-C4' energy: -193.798 flat angles P-C4'-P energy: -118.683 tors. eta vs tors. theta energy: -235.747 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2715.153328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.153328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.250821 (E_RNA) where: Base-Base interactions energy: -1845.811 where: short stacking energy: -800.881 Base-Backbone interact. energy: -3.012 local terms energy: -871.428265 where: bonds (distance) C4'-P energy: -166.911 bonds (distance) P-C4' energy: -174.296 flat angles C4'-P-C4' energy: -181.139 flat angles P-C4'-P energy: -106.821 tors. eta vs tors. theta energy: -242.261 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: 407 Temperature: 1.050000 Total energy: -2491.459348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.459348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.347210 (E_RNA) where: Base-Base interactions energy: -1722.943 where: short stacking energy: -716.910 Base-Backbone interact. energy: -3.605 local terms energy: -766.799074 where: bonds (distance) C4'-P energy: -135.784 bonds (distance) P-C4' energy: -140.922 flat angles C4'-P-C4' energy: -159.213 flat angles P-C4'-P energy: -126.456 tors. eta vs tors. theta energy: -204.425 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2376.054543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.054543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.535227 (E_RNA) where: Base-Base interactions energy: -1628.169 where: short stacking energy: -693.550 Base-Backbone interact. energy: 7.021 local terms energy: -756.387094 where: bonds (distance) C4'-P energy: -149.958 bonds (distance) P-C4' energy: -135.551 flat angles C4'-P-C4' energy: -165.897 flat angles P-C4'-P energy: -115.892 tors. eta vs tors. theta energy: -189.088 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -2333.902081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.902081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.709645 (E_RNA) where: Base-Base interactions energy: -1606.970 where: short stacking energy: -671.048 Base-Backbone interact. energy: 3.898 local terms energy: -732.638319 where: bonds (distance) C4'-P energy: -140.091 bonds (distance) P-C4' energy: -124.106 flat angles C4'-P-C4' energy: -163.622 flat angles P-C4'-P energy: -110.071 tors. eta vs tors. theta energy: -194.748 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -2163.745454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.745454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.689120 (E_RNA) where: Base-Base interactions energy: -1484.655 where: short stacking energy: -635.132 Base-Backbone interact. energy: -0.430 local terms energy: -680.603363 where: bonds (distance) C4'-P energy: -111.574 bonds (distance) P-C4' energy: -141.919 flat angles C4'-P-C4' energy: -156.314 flat angles P-C4'-P energy: -106.378 tors. eta vs tors. theta energy: -164.418 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -2005.192045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.192045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.778346 (E_RNA) where: Base-Base interactions energy: -1367.782 where: short stacking energy: -577.652 Base-Backbone interact. energy: -2.564 local terms energy: -636.432052 where: bonds (distance) C4'-P energy: -101.800 bonds (distance) P-C4' energy: -143.593 flat angles C4'-P-C4' energy: -142.316 flat angles P-C4'-P energy: -95.621 tors. eta vs tors. theta energy: -153.101 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1927.407274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.407274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.704459 (E_RNA) where: Base-Base interactions energy: -1308.585 where: short stacking energy: -539.540 Base-Backbone interact. energy: -5.487 local terms energy: -616.632874 where: bonds (distance) C4'-P energy: -121.898 bonds (distance) P-C4' energy: -122.247 flat angles C4'-P-C4' energy: -143.503 flat angles P-C4'-P energy: -91.629 tors. eta vs tors. theta energy: -137.355 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1857.379699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.379699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.627824 (E_RNA) where: Base-Base interactions energy: -1266.364 where: short stacking energy: -517.646 Base-Backbone interact. energy: -0.219 local terms energy: -594.044196 where: bonds (distance) C4'-P energy: -127.839 bonds (distance) P-C4' energy: -139.623 flat angles C4'-P-C4' energy: -126.371 flat angles P-C4'-P energy: -76.656 tors. eta vs tors. theta energy: -123.555 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: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2919.553306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.553306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.979819 (E_RNA) where: Base-Base interactions energy: -2048.640 where: short stacking energy: -868.003 Base-Backbone interact. energy: -2.325 local terms energy: -870.014970 where: bonds (distance) C4'-P energy: -166.525 bonds (distance) P-C4' energy: -146.285 flat angles C4'-P-C4' energy: -186.197 flat angles P-C4'-P energy: -114.701 tors. eta vs tors. theta energy: -256.307 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2849.862842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.862842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.000650 (E_RNA) where: Base-Base interactions energy: -1959.004 where: short stacking energy: -786.772 Base-Backbone interact. energy: -0.810 local terms energy: -893.186820 where: bonds (distance) C4'-P energy: -166.054 bonds (distance) P-C4' energy: -153.226 flat angles C4'-P-C4' energy: -201.523 flat angles P-C4'-P energy: -133.847 tors. eta vs tors. theta energy: -238.538 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: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2718.283049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.283049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.016009 (E_RNA) where: Base-Base interactions energy: -1882.529 where: short stacking energy: -798.458 Base-Backbone interact. energy: -0.289 local terms energy: -838.198418 where: bonds (distance) C4'-P energy: -148.697 bonds (distance) P-C4' energy: -149.561 flat angles C4'-P-C4' energy: -185.172 flat angles P-C4'-P energy: -119.387 tors. eta vs tors. theta energy: -235.381 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: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2515.564010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.564010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.252052 (E_RNA) where: Base-Base interactions energy: -1722.885 where: short stacking energy: -734.319 Base-Backbone interact. energy: -0.893 local terms energy: -794.474362 where: bonds (distance) C4'-P energy: -140.661 bonds (distance) P-C4' energy: -165.518 flat angles C4'-P-C4' energy: -169.236 flat angles P-C4'-P energy: -108.148 tors. eta vs tors. theta energy: -210.912 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2423.992485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.992485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.575104 (E_RNA) where: Base-Base interactions energy: -1658.498 where: short stacking energy: -698.577 Base-Backbone interact. energy: -2.207 local terms energy: -764.869774 where: bonds (distance) C4'-P energy: -135.383 bonds (distance) P-C4' energy: -151.881 flat angles C4'-P-C4' energy: -168.672 flat angles P-C4'-P energy: -106.323 tors. eta vs tors. theta energy: -202.610 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: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -2284.564382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.564382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.461193 (E_RNA) where: Base-Base interactions energy: -1533.069 where: short stacking energy: -677.202 Base-Backbone interact. energy: -2.530 local terms energy: -751.862402 where: bonds (distance) C4'-P energy: -137.000 bonds (distance) P-C4' energy: -153.469 flat angles C4'-P-C4' energy: -152.938 flat angles P-C4'-P energy: -114.411 tors. eta vs tors. theta energy: -194.045 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: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -2180.545847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.545847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.622170 (E_RNA) where: Base-Base interactions energy: -1482.723 where: short stacking energy: -618.921 Base-Backbone interact. energy: -1.250 local terms energy: -698.648846 where: bonds (distance) C4'-P energy: -144.756 bonds (distance) P-C4' energy: -136.717 flat angles C4'-P-C4' energy: -160.724 flat angles P-C4'-P energy: -99.405 tors. eta vs tors. theta energy: -157.047 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1981.177111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.177111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.517736 (E_RNA) where: Base-Base interactions energy: -1331.731 where: short stacking energy: -573.313 Base-Backbone interact. energy: -0.112 local terms energy: -652.674241 where: bonds (distance) C4'-P energy: -120.265 bonds (distance) P-C4' energy: -137.499 flat angles C4'-P-C4' energy: -155.019 flat angles P-C4'-P energy: -89.771 tors. eta vs tors. theta energy: -150.119 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1907.117435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.117435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.214138 (E_RNA) where: Base-Base interactions energy: -1303.232 where: short stacking energy: -532.102 Base-Backbone interact. energy: -2.185 local terms energy: -604.797707 where: bonds (distance) C4'-P energy: -125.638 bonds (distance) P-C4' energy: -129.942 flat angles C4'-P-C4' energy: -133.877 flat angles P-C4'-P energy: -99.581 tors. eta vs tors. theta energy: -115.759 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1892.083430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.083430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.866429 (E_RNA) where: Base-Base interactions energy: -1295.854 where: short stacking energy: -550.554 Base-Backbone interact. energy: 1.137 local terms energy: -600.149047 where: bonds (distance) C4'-P energy: -132.473 bonds (distance) P-C4' energy: -136.600 flat angles C4'-P-C4' energy: -123.797 flat angles P-C4'-P energy: -77.915 tors. eta vs tors. theta energy: -129.364 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2934.007834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.007834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.918599 (E_RNA) where: Base-Base interactions energy: -2036.833 where: short stacking energy: -897.552 Base-Backbone interact. energy: 0.044 local terms energy: -899.129761 where: bonds (distance) C4'-P energy: -152.242 bonds (distance) P-C4' energy: -170.601 flat angles C4'-P-C4' energy: -188.067 flat angles P-C4'-P energy: -129.082 tors. eta vs tors. theta energy: -259.139 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2850.217530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.217530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.747133 (E_RNA) where: Base-Base interactions energy: -1988.511 where: short stacking energy: -822.253 Base-Backbone interact. energy: -2.725 local terms energy: -861.511440 where: bonds (distance) C4'-P energy: -149.103 bonds (distance) P-C4' energy: -159.347 flat angles C4'-P-C4' energy: -191.596 flat angles P-C4'-P energy: -121.538 tors. eta vs tors. theta energy: -239.928 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2717.485928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.485928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.798423 (E_RNA) where: Base-Base interactions energy: -1883.749 where: short stacking energy: -793.358 Base-Backbone interact. energy: 1.455 local terms energy: -837.504544 where: bonds (distance) C4'-P energy: -147.258 bonds (distance) P-C4' energy: -155.974 flat angles C4'-P-C4' energy: -172.688 flat angles P-C4'-P energy: -126.043 tors. eta vs tors. theta energy: -235.542 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2519.555656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.555656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.500670 (E_RNA) where: Base-Base interactions energy: -1755.078 where: short stacking energy: -725.973 Base-Backbone interact. energy: -1.683 local terms energy: -764.739460 where: bonds (distance) C4'-P energy: -144.246 bonds (distance) P-C4' energy: -155.072 flat angles C4'-P-C4' energy: -172.121 flat angles P-C4'-P energy: -101.389 tors. eta vs tors. theta energy: -191.912 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -2395.161561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.161561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.565076 (E_RNA) where: Base-Base interactions energy: -1634.262 where: short stacking energy: -706.253 Base-Backbone interact. energy: -2.504 local terms energy: -760.799197 where: bonds (distance) C4'-P energy: -147.153 bonds (distance) P-C4' energy: -143.229 flat angles C4'-P-C4' energy: -151.683 flat angles P-C4'-P energy: -115.609 tors. eta vs tors. theta energy: -203.125 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -2292.651781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.651781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.831815 (E_RNA) where: Base-Base interactions energy: -1558.784 where: short stacking energy: -656.160 Base-Backbone interact. energy: -2.167 local terms energy: -733.880469 where: bonds (distance) C4'-P energy: -148.741 bonds (distance) P-C4' energy: -139.438 flat angles C4'-P-C4' energy: -167.621 flat angles P-C4'-P energy: -95.761 tors. eta vs tors. theta energy: -182.319 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -2240.218806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.218806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.402811 (E_RNA) where: Base-Base interactions energy: -1553.358 where: short stacking energy: -634.017 Base-Backbone interact. energy: 1.609 local terms energy: -691.653279 where: bonds (distance) C4'-P energy: -138.037 bonds (distance) P-C4' energy: -125.931 flat angles C4'-P-C4' energy: -145.654 flat angles P-C4'-P energy: -101.828 tors. eta vs tors. theta energy: -180.203 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: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -2022.644374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.644374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.500622 (E_RNA) where: Base-Base interactions energy: -1367.671 where: short stacking energy: -596.584 Base-Backbone interact. energy: -0.893 local terms energy: -656.936926 where: bonds (distance) C4'-P energy: -110.863 bonds (distance) P-C4' energy: -136.813 flat angles C4'-P-C4' energy: -173.834 flat angles P-C4'-P energy: -84.194 tors. eta vs tors. theta energy: -151.232 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: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1898.944148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.944148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.127976 (E_RNA) where: Base-Base interactions energy: -1299.121 where: short stacking energy: -525.819 Base-Backbone interact. energy: -2.806 local terms energy: -599.201814 where: bonds (distance) C4'-P energy: -104.338 bonds (distance) P-C4' energy: -128.908 flat angles C4'-P-C4' energy: -149.756 flat angles P-C4'-P energy: -89.520 tors. eta vs tors. theta energy: -126.680 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1822.726740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.726740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.130661 (E_RNA) where: Base-Base interactions energy: -1235.834 where: short stacking energy: -503.102 Base-Backbone interact. energy: 4.499 local terms energy: -594.794993 where: bonds (distance) C4'-P energy: -115.356 bonds (distance) P-C4' energy: -132.483 flat angles C4'-P-C4' energy: -147.555 flat angles P-C4'-P energy: -75.863 tors. eta vs tors. theta energy: -123.538 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2910.534887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2910.534887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.801776 (E_RNA) where: Base-Base interactions energy: -2024.235 where: short stacking energy: -850.098 Base-Backbone interact. energy: -5.356 local terms energy: -883.210943 where: bonds (distance) C4'-P energy: -166.115 bonds (distance) P-C4' energy: -159.984 flat angles C4'-P-C4' energy: -184.902 flat angles P-C4'-P energy: -116.223 tors. eta vs tors. theta energy: -255.987 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2855.044395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.044395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.114740 (E_RNA) where: Base-Base interactions energy: -1984.423 where: short stacking energy: -810.729 Base-Backbone interact. energy: -2.532 local terms energy: -871.159672 where: bonds (distance) C4'-P energy: -139.138 bonds (distance) P-C4' energy: -165.364 flat angles C4'-P-C4' energy: -180.657 flat angles P-C4'-P energy: -137.490 tors. eta vs tors. theta energy: -248.511 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2705.992455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.992455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.410044 (E_RNA) where: Base-Base interactions energy: -1845.198 where: short stacking energy: -820.503 Base-Backbone interact. energy: -1.261 local terms energy: -861.950324 where: bonds (distance) C4'-P energy: -172.508 bonds (distance) P-C4' energy: -135.068 flat angles C4'-P-C4' energy: -183.153 flat angles P-C4'-P energy: -111.718 tors. eta vs tors. theta energy: -259.504 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: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2513.122345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.122345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.785238 (E_RNA) where: Base-Base interactions energy: -1730.109 where: short stacking energy: -723.237 Base-Backbone interact. energy: 1.820 local terms energy: -786.496420 where: bonds (distance) C4'-P energy: -150.950 bonds (distance) P-C4' energy: -146.317 flat angles C4'-P-C4' energy: -170.379 flat angles P-C4'-P energy: -122.387 tors. eta vs tors. theta energy: -196.464 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2424.349373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.349373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.315946 (E_RNA) where: Base-Base interactions energy: -1618.488 where: short stacking energy: -685.999 Base-Backbone interact. energy: -5.212 local terms energy: -802.615986 where: bonds (distance) C4'-P energy: -144.678 bonds (distance) P-C4' energy: -159.008 flat angles C4'-P-C4' energy: -174.394 flat angles P-C4'-P energy: -109.209 tors. eta vs tors. theta energy: -215.328 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2306.963380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.963380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.441522 (E_RNA) where: Base-Base interactions energy: -1586.487 where: short stacking energy: -648.759 Base-Backbone interact. energy: -2.683 local terms energy: -719.271658 where: bonds (distance) C4'-P energy: -124.680 bonds (distance) P-C4' energy: -161.980 flat angles C4'-P-C4' energy: -149.715 flat angles P-C4'-P energy: -95.630 tors. eta vs tors. theta energy: -187.267 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2268.490526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.490526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.571689 (E_RNA) where: Base-Base interactions energy: -1540.257 where: short stacking energy: -617.647 Base-Backbone interact. energy: -0.975 local terms energy: -729.339148 where: bonds (distance) C4'-P energy: -135.076 bonds (distance) P-C4' energy: -133.029 flat angles C4'-P-C4' energy: -162.945 flat angles P-C4'-P energy: -114.978 tors. eta vs tors. theta energy: -183.311 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1987.853142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.853142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.670412 (E_RNA) where: Base-Base interactions energy: -1319.816 where: short stacking energy: -549.823 Base-Backbone interact. energy: 1.459 local terms energy: -673.313660 where: bonds (distance) C4'-P energy: -129.924 bonds (distance) P-C4' energy: -155.767 flat angles C4'-P-C4' energy: -147.026 flat angles P-C4'-P energy: -95.266 tors. eta vs tors. theta energy: -145.331 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: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1931.083697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.083697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.309177 (E_RNA) where: Base-Base interactions energy: -1323.392 where: short stacking energy: -531.877 Base-Backbone interact. energy: 3.947 local terms energy: -614.863972 where: bonds (distance) C4'-P energy: -118.139 bonds (distance) P-C4' energy: -123.853 flat angles C4'-P-C4' energy: -148.822 flat angles P-C4'-P energy: -84.779 tors. eta vs tors. theta energy: -139.271 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1896.622403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.622403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.925591 (E_RNA) where: Base-Base interactions energy: -1329.123 where: short stacking energy: -561.548 Base-Backbone interact. energy: -5.171 local terms energy: -566.631694 where: bonds (distance) C4'-P energy: -117.659 bonds (distance) P-C4' energy: -106.575 flat angles C4'-P-C4' energy: -140.230 flat angles P-C4'-P energy: -74.091 tors. eta vs tors. theta energy: -128.076 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2946.744320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.744320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.148035 (E_RNA) where: Base-Base interactions energy: -2053.434 where: short stacking energy: -844.944 Base-Backbone interact. energy: 0.927 local terms energy: -896.641568 where: bonds (distance) C4'-P energy: -159.266 bonds (distance) P-C4' energy: -153.756 flat angles C4'-P-C4' energy: -187.825 flat angles P-C4'-P energy: -135.772 tors. eta vs tors. theta energy: -260.022 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2806.741777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.741777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.906898 (E_RNA) where: Base-Base interactions energy: -1966.289 where: short stacking energy: -796.351 Base-Backbone interact. energy: 4.727 local terms energy: -848.344902 where: bonds (distance) C4'-P energy: -157.213 bonds (distance) P-C4' energy: -140.148 flat angles C4'-P-C4' energy: -192.314 flat angles P-C4'-P energy: -120.956 tors. eta vs tors. theta energy: -237.714 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: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2720.656996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.656996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.520352 (E_RNA) where: Base-Base interactions energy: -1841.018 where: short stacking energy: -789.921 Base-Backbone interact. energy: -2.398 local terms energy: -879.104280 where: bonds (distance) C4'-P energy: -164.702 bonds (distance) P-C4' energy: -161.591 flat angles C4'-P-C4' energy: -189.827 flat angles P-C4'-P energy: -127.039 tors. eta vs tors. theta energy: -235.945 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2540.394921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.394921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.437616 (E_RNA) where: Base-Base interactions energy: -1761.179 where: short stacking energy: -742.734 Base-Backbone interact. energy: -3.567 local terms energy: -776.691164 where: bonds (distance) C4'-P energy: -141.117 bonds (distance) P-C4' energy: -137.821 flat angles C4'-P-C4' energy: -177.290 flat angles P-C4'-P energy: -118.205 tors. eta vs tors. theta energy: -202.258 Dist. restrs. and SS energy: 1.043 (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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2351.063894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.063894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.257764 (E_RNA) where: Base-Base interactions energy: -1603.858 where: short stacking energy: -683.159 Base-Backbone interact. energy: 2.762 local terms energy: -752.161943 where: bonds (distance) C4'-P energy: -138.360 bonds (distance) P-C4' energy: -138.022 flat angles C4'-P-C4' energy: -168.078 flat angles P-C4'-P energy: -105.848 tors. eta vs tors. theta energy: -201.855 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: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -2331.796685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.796685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.239292 (E_RNA) where: Base-Base interactions energy: -1589.049 where: short stacking energy: -675.691 Base-Backbone interact. energy: -2.864 local terms energy: -742.327101 where: bonds (distance) C4'-P energy: -154.757 bonds (distance) P-C4' energy: -132.963 flat angles C4'-P-C4' energy: -151.285 flat angles P-C4'-P energy: -108.394 tors. eta vs tors. theta energy: -194.928 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2244.361014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.361014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.724148 (E_RNA) where: Base-Base interactions energy: -1540.911 where: short stacking energy: -629.980 Base-Backbone interact. energy: 0.716 local terms energy: -706.529082 where: bonds (distance) C4'-P energy: -138.570 bonds (distance) P-C4' energy: -129.154 flat angles C4'-P-C4' energy: -160.086 flat angles P-C4'-P energy: -97.046 tors. eta vs tors. theta energy: -181.673 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1994.483225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.483225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.610913 (E_RNA) where: Base-Base interactions energy: -1322.745 where: short stacking energy: -538.883 Base-Backbone interact. energy: 1.740 local terms energy: -675.605387 where: bonds (distance) C4'-P energy: -130.173 bonds (distance) P-C4' energy: -139.387 flat angles C4'-P-C4' energy: -156.186 flat angles P-C4'-P energy: -89.042 tors. eta vs tors. theta energy: -160.819 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1988.494976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.494976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.390054 (E_RNA) where: Base-Base interactions energy: -1332.248 where: short stacking energy: -590.761 Base-Backbone interact. energy: 2.826 local terms energy: -662.967619 where: bonds (distance) C4'-P energy: -129.813 bonds (distance) P-C4' energy: -138.938 flat angles C4'-P-C4' energy: -140.864 flat angles P-C4'-P energy: -96.914 tors. eta vs tors. theta energy: -156.438 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1875.537079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.537079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.651847 (E_RNA) where: Base-Base interactions energy: -1298.427 where: short stacking energy: -543.197 Base-Backbone interact. energy: -1.053 local terms energy: -585.172141 where: bonds (distance) C4'-P energy: -103.899 bonds (distance) P-C4' energy: -127.764 flat angles C4'-P-C4' energy: -133.456 flat angles P-C4'-P energy: -80.684 tors. eta vs tors. theta energy: -139.369 Dist. restrs. and SS energy: 9.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2961.315110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.315110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.419487 (E_RNA) where: Base-Base interactions energy: -2057.521 where: short stacking energy: -865.955 Base-Backbone interact. energy: -4.565 local terms energy: -901.333977 where: bonds (distance) C4'-P energy: -163.314 bonds (distance) P-C4' energy: -160.355 flat angles C4'-P-C4' energy: -185.547 flat angles P-C4'-P energy: -137.386 tors. eta vs tors. theta energy: -254.732 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2818.427271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.427271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.182813 (E_RNA) where: Base-Base interactions energy: -1951.390 where: short stacking energy: -809.817 Base-Backbone interact. energy: 7.990 local terms energy: -876.782979 where: bonds (distance) C4'-P energy: -168.153 bonds (distance) P-C4' energy: -139.839 flat angles C4'-P-C4' energy: -190.134 flat angles P-C4'-P energy: -133.543 tors. eta vs tors. theta energy: -245.114 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2708.133470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.133470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.205150 (E_RNA) where: Base-Base interactions energy: -1880.542 where: short stacking energy: -797.078 Base-Backbone interact. energy: 3.577 local terms energy: -834.240007 where: bonds (distance) C4'-P energy: -151.736 bonds (distance) P-C4' energy: -142.527 flat angles C4'-P-C4' energy: -168.996 flat angles P-C4'-P energy: -120.927 tors. eta vs tors. theta energy: -250.053 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2539.874704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.874704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.875927 (E_RNA) where: Base-Base interactions energy: -1744.302 where: short stacking energy: -737.837 Base-Backbone interact. energy: -1.732 local terms energy: -795.841580 where: bonds (distance) C4'-P energy: -142.608 bonds (distance) P-C4' energy: -145.903 flat angles C4'-P-C4' energy: -170.888 flat angles P-C4'-P energy: -121.370 tors. eta vs tors. theta energy: -215.073 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -2387.526205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.526205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.306828 (E_RNA) where: Base-Base interactions energy: -1632.545 where: short stacking energy: -696.004 Base-Backbone interact. energy: 0.544 local terms energy: -757.305652 where: bonds (distance) C4'-P energy: -150.121 bonds (distance) P-C4' energy: -139.343 flat angles C4'-P-C4' energy: -174.691 flat angles P-C4'-P energy: -103.410 tors. eta vs tors. theta energy: -189.740 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2266.255184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.255184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.603298 (E_RNA) where: Base-Base interactions energy: -1530.652 where: short stacking energy: -646.763 Base-Backbone interact. energy: 1.530 local terms energy: -739.481030 where: bonds (distance) C4'-P energy: -146.503 bonds (distance) P-C4' energy: -152.319 flat angles C4'-P-C4' energy: -140.262 flat angles P-C4'-P energy: -117.102 tors. eta vs tors. theta energy: -183.294 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -2235.846552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.846552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.667592 (E_RNA) where: Base-Base interactions energy: -1526.816 where: short stacking energy: -647.846 Base-Backbone interact. energy: -1.880 local terms energy: -708.970871 where: bonds (distance) C4'-P energy: -141.681 bonds (distance) P-C4' energy: -136.097 flat angles C4'-P-C4' energy: -152.716 flat angles P-C4'-P energy: -92.469 tors. eta vs tors. theta energy: -186.008 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1982.172976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.172976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.309062 (E_RNA) where: Base-Base interactions energy: -1332.646 where: short stacking energy: -579.626 Base-Backbone interact. energy: 4.600 local terms energy: -659.263192 where: bonds (distance) C4'-P energy: -133.449 bonds (distance) P-C4' energy: -138.917 flat angles C4'-P-C4' energy: -142.376 flat angles P-C4'-P energy: -104.578 tors. eta vs tors. theta energy: -139.943 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1956.026107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.026107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.953752 (E_RNA) where: Base-Base interactions energy: -1332.768 where: short stacking energy: -568.071 Base-Backbone interact. energy: 10.562 local terms energy: -636.748003 where: bonds (distance) C4'-P energy: -126.662 bonds (distance) P-C4' energy: -133.802 flat angles C4'-P-C4' energy: -153.704 flat angles P-C4'-P energy: -78.527 tors. eta vs tors. theta energy: -144.052 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: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1878.497785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.497785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.326020 (E_RNA) where: Base-Base interactions energy: -1281.996 where: short stacking energy: -541.596 Base-Backbone interact. energy: 1.874 local terms energy: -601.204287 where: bonds (distance) C4'-P energy: -115.733 bonds (distance) P-C4' energy: -125.651 flat angles C4'-P-C4' energy: -137.088 flat angles P-C4'-P energy: -93.913 tors. eta vs tors. theta energy: -128.819 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2934.553713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2934.553713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.237459 (E_RNA) where: Base-Base interactions energy: -2047.706 where: short stacking energy: -867.637 Base-Backbone interact. energy: -4.615 local terms energy: -884.916330 where: bonds (distance) C4'-P energy: -149.774 bonds (distance) P-C4' energy: -165.808 flat angles C4'-P-C4' energy: -194.869 flat angles P-C4'-P energy: -126.604 tors. eta vs tors. theta energy: -247.862 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: 413 Temperature: 0.950000 Total energy: -2839.060884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.060884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.822835 (E_RNA) where: Base-Base interactions energy: -1968.569 where: short stacking energy: -829.163 Base-Backbone interact. energy: -6.501 local terms energy: -866.753025 where: bonds (distance) C4'-P energy: -141.158 bonds (distance) P-C4' energy: -162.821 flat angles C4'-P-C4' energy: -181.415 flat angles P-C4'-P energy: -131.297 tors. eta vs tors. theta energy: -250.062 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2739.521533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.521533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.158160 (E_RNA) where: Base-Base interactions energy: -1896.211 where: short stacking energy: -803.691 Base-Backbone interact. energy: -3.084 local terms energy: -842.863253 where: bonds (distance) C4'-P energy: -159.050 bonds (distance) P-C4' energy: -156.102 flat angles C4'-P-C4' energy: -180.476 flat angles P-C4'-P energy: -107.890 tors. eta vs tors. theta energy: -239.345 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2577.239250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.239250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.410506 (E_RNA) where: Base-Base interactions energy: -1779.192 where: short stacking energy: -759.217 Base-Backbone interact. energy: -1.979 local terms energy: -797.239803 where: bonds (distance) C4'-P energy: -144.187 bonds (distance) P-C4' energy: -154.344 flat angles C4'-P-C4' energy: -166.814 flat angles P-C4'-P energy: -112.280 tors. eta vs tors. theta energy: -219.615 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2375.470237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.470237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.076558 (E_RNA) where: Base-Base interactions energy: -1638.179 where: short stacking energy: -700.507 Base-Backbone interact. energy: -2.705 local terms energy: -736.193330 where: bonds (distance) C4'-P energy: -141.176 bonds (distance) P-C4' energy: -126.690 flat angles C4'-P-C4' energy: -145.583 flat angles P-C4'-P energy: -113.567 tors. eta vs tors. theta energy: -209.177 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2326.626672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.626672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.847785 (E_RNA) where: Base-Base interactions energy: -1595.502 where: short stacking energy: -681.257 Base-Backbone interact. energy: -0.144 local terms energy: -733.202683 where: bonds (distance) C4'-P energy: -129.933 bonds (distance) P-C4' energy: -132.951 flat angles C4'-P-C4' energy: -171.374 flat angles P-C4'-P energy: -110.246 tors. eta vs tors. theta energy: -188.698 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: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -2181.902389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.902389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.392041 (E_RNA) where: Base-Base interactions energy: -1498.766 where: short stacking energy: -628.211 Base-Backbone interact. energy: 0.246 local terms energy: -685.872171 where: bonds (distance) C4'-P energy: -125.947 bonds (distance) P-C4' energy: -136.019 flat angles C4'-P-C4' energy: -161.552 flat angles P-C4'-P energy: -94.045 tors. eta vs tors. theta energy: -168.308 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1997.775791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.775791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.757790 (E_RNA) where: Base-Base interactions energy: -1347.569 where: short stacking energy: -606.605 Base-Backbone interact. energy: -2.267 local terms energy: -650.921995 where: bonds (distance) C4'-P energy: -124.982 bonds (distance) P-C4' energy: -139.208 flat angles C4'-P-C4' energy: -148.049 flat angles P-C4'-P energy: -81.910 tors. eta vs tors. theta energy: -156.773 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: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1939.381884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.381884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.160596 (E_RNA) where: Base-Base interactions energy: -1306.721 where: short stacking energy: -564.631 Base-Backbone interact. energy: 0.339 local terms energy: -635.778520 where: bonds (distance) C4'-P energy: -127.117 bonds (distance) P-C4' energy: -123.321 flat angles C4'-P-C4' energy: -157.557 flat angles P-C4'-P energy: -79.958 tors. eta vs tors. theta energy: -147.825 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1833.087501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.087501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.020055 (E_RNA) where: Base-Base interactions energy: -1233.471 where: short stacking energy: -515.216 Base-Backbone interact. energy: -0.068 local terms energy: -605.481282 where: bonds (distance) C4'-P energy: -125.604 bonds (distance) P-C4' energy: -128.382 flat angles C4'-P-C4' energy: -131.531 flat angles P-C4'-P energy: -91.174 tors. eta vs tors. theta energy: -128.790 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: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2942.461741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.461741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.851148 (E_RNA) where: Base-Base interactions energy: -2043.589 where: short stacking energy: -857.301 Base-Backbone interact. energy: 1.993 local terms energy: -903.254632 where: bonds (distance) C4'-P energy: -158.883 bonds (distance) P-C4' energy: -167.254 flat angles C4'-P-C4' energy: -184.330 flat angles P-C4'-P energy: -130.376 tors. eta vs tors. theta energy: -262.413 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2814.291122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.291122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.760779 (E_RNA) where: Base-Base interactions energy: -1943.444 where: short stacking energy: -814.440 Base-Backbone interact. energy: 2.287 local terms energy: -875.603950 where: bonds (distance) C4'-P energy: -149.323 bonds (distance) P-C4' energy: -160.276 flat angles C4'-P-C4' energy: -191.583 flat angles P-C4'-P energy: -116.705 tors. eta vs tors. theta energy: -257.717 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: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2718.091239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.091239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.151689 (E_RNA) where: Base-Base interactions energy: -1871.516 where: short stacking energy: -792.867 Base-Backbone interact. energy: 2.912 local terms energy: -851.548383 where: bonds (distance) C4'-P energy: -152.743 bonds (distance) P-C4' energy: -173.470 flat angles C4'-P-C4' energy: -178.787 flat angles P-C4'-P energy: -123.499 tors. eta vs tors. theta energy: -223.050 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2511.448759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.448759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.464766 (E_RNA) where: Base-Base interactions energy: -1714.185 where: short stacking energy: -707.755 Base-Backbone interact. energy: 0.951 local terms energy: -800.230943 where: bonds (distance) C4'-P energy: -155.171 bonds (distance) P-C4' energy: -164.365 flat angles C4'-P-C4' energy: -174.850 flat angles P-C4'-P energy: -111.827 tors. eta vs tors. theta energy: -194.018 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2365.034002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.034002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.284633 (E_RNA) where: Base-Base interactions energy: -1632.586 where: short stacking energy: -702.920 Base-Backbone interact. energy: 0.833 local terms energy: -735.531719 where: bonds (distance) C4'-P energy: -142.012 bonds (distance) P-C4' energy: -143.871 flat angles C4'-P-C4' energy: -148.092 flat angles P-C4'-P energy: -101.611 tors. eta vs tors. theta energy: -199.946 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -2307.806487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.806487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.335995 (E_RNA) where: Base-Base interactions energy: -1581.270 where: short stacking energy: -682.141 Base-Backbone interact. energy: -5.677 local terms energy: -723.389110 where: bonds (distance) C4'-P energy: -132.035 bonds (distance) P-C4' energy: -145.232 flat angles C4'-P-C4' energy: -145.262 flat angles P-C4'-P energy: -98.877 tors. eta vs tors. theta energy: -201.983 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -2229.474837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.474837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.258535 (E_RNA) where: Base-Base interactions energy: -1542.136 where: short stacking energy: -664.335 Base-Backbone interact. energy: -1.862 local terms energy: -687.260779 where: bonds (distance) C4'-P energy: -116.751 bonds (distance) P-C4' energy: -134.357 flat angles C4'-P-C4' energy: -153.391 flat angles P-C4'-P energy: -103.512 tors. eta vs tors. theta energy: -179.250 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -2008.663429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.663429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.620752 (E_RNA) where: Base-Base interactions energy: -1340.521 where: short stacking energy: -566.804 Base-Backbone interact. energy: -1.466 local terms energy: -670.633325 where: bonds (distance) C4'-P energy: -126.098 bonds (distance) P-C4' energy: -145.207 flat angles C4'-P-C4' energy: -145.632 flat angles P-C4'-P energy: -92.875 tors. eta vs tors. theta energy: -160.821 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1944.952146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.952146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.058117 (E_RNA) where: Base-Base interactions energy: -1317.309 where: short stacking energy: -554.780 Base-Backbone interact. energy: -4.336 local terms energy: -626.413084 where: bonds (distance) C4'-P energy: -123.975 bonds (distance) P-C4' energy: -142.633 flat angles C4'-P-C4' energy: -130.717 flat angles P-C4'-P energy: -89.272 tors. eta vs tors. theta energy: -139.816 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1802.733291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.733291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.879822 (E_RNA) where: Base-Base interactions energy: -1209.154 where: short stacking energy: -497.292 Base-Backbone interact. energy: -0.841 local terms energy: -596.885595 where: bonds (distance) C4'-P energy: -126.784 bonds (distance) P-C4' energy: -115.372 flat angles C4'-P-C4' energy: -137.664 flat angles P-C4'-P energy: -81.753 tors. eta vs tors. theta energy: -135.312 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: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2971.729545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.729545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.888051 (E_RNA) where: Base-Base interactions energy: -2052.656 where: short stacking energy: -860.742 Base-Backbone interact. energy: 1.769 local terms energy: -923.001312 where: bonds (distance) C4'-P energy: -164.399 bonds (distance) P-C4' energy: -175.662 flat angles C4'-P-C4' energy: -190.655 flat angles P-C4'-P energy: -131.899 tors. eta vs tors. theta energy: -260.386 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2832.757611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.757611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.497401 (E_RNA) where: Base-Base interactions energy: -1962.898 where: short stacking energy: -806.269 Base-Backbone interact. energy: 2.850 local terms energy: -874.449280 where: bonds (distance) C4'-P energy: -153.350 bonds (distance) P-C4' energy: -146.712 flat angles C4'-P-C4' energy: -193.619 flat angles P-C4'-P energy: -126.253 tors. eta vs tors. theta energy: -254.515 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: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2770.612773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.612773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.890906 (E_RNA) where: Base-Base interactions energy: -1927.729 where: short stacking energy: -798.350 Base-Backbone interact. energy: 0.453 local terms energy: -845.615495 where: bonds (distance) C4'-P energy: -133.823 bonds (distance) P-C4' energy: -160.836 flat angles C4'-P-C4' energy: -196.190 flat angles P-C4'-P energy: -119.741 tors. eta vs tors. theta energy: -235.025 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2528.126368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.126368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.338535 (E_RNA) where: Base-Base interactions energy: -1747.680 where: short stacking energy: -759.107 Base-Backbone interact. energy: 1.768 local terms energy: -784.426413 where: bonds (distance) C4'-P energy: -142.334 bonds (distance) P-C4' energy: -144.862 flat angles C4'-P-C4' energy: -173.379 flat angles P-C4'-P energy: -100.344 tors. eta vs tors. theta energy: -223.506 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: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -2354.902751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.902751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.900804 (E_RNA) where: Base-Base interactions energy: -1623.776 where: short stacking energy: -677.608 Base-Backbone interact. energy: -1.571 local terms energy: -731.554264 where: bonds (distance) C4'-P energy: -128.502 bonds (distance) P-C4' energy: -141.783 flat angles C4'-P-C4' energy: -164.296 flat angles P-C4'-P energy: -103.959 tors. eta vs tors. theta energy: -193.015 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -2332.290485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.290485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.177436 (E_RNA) where: Base-Base interactions energy: -1574.348 where: short stacking energy: -686.113 Base-Backbone interact. energy: -3.986 local terms energy: -756.843831 where: bonds (distance) C4'-P energy: -141.622 bonds (distance) P-C4' energy: -152.227 flat angles C4'-P-C4' energy: -174.702 flat angles P-C4'-P energy: -94.936 tors. eta vs tors. theta energy: -193.357 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: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2245.066183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.066183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.248153 (E_RNA) where: Base-Base interactions energy: -1510.520 where: short stacking energy: -633.473 Base-Backbone interact. energy: -0.947 local terms energy: -736.781580 where: bonds (distance) C4'-P energy: -145.487 bonds (distance) P-C4' energy: -146.349 flat angles C4'-P-C4' energy: -159.114 flat angles P-C4'-P energy: -116.463 tors. eta vs tors. theta energy: -169.368 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -2008.114513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.114513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.272048 (E_RNA) where: Base-Base interactions energy: -1376.066 where: short stacking energy: -587.517 Base-Backbone interact. energy: 0.394 local terms energy: -635.600146 where: bonds (distance) C4'-P energy: -132.228 bonds (distance) P-C4' energy: -119.669 flat angles C4'-P-C4' energy: -157.555 flat angles P-C4'-P energy: -89.790 tors. eta vs tors. theta energy: -136.359 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: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1855.884104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.884104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.138483 (E_RNA) where: Base-Base interactions energy: -1276.769 where: short stacking energy: -504.417 Base-Backbone interact. energy: -0.234 local terms energy: -583.135585 where: bonds (distance) C4'-P energy: -128.917 bonds (distance) P-C4' energy: -145.538 flat angles C4'-P-C4' energy: -127.215 flat angles P-C4'-P energy: -75.245 tors. eta vs tors. theta energy: -106.221 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: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1881.576902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.576902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.552036 (E_RNA) where: Base-Base interactions energy: -1277.563 where: short stacking energy: -535.533 Base-Backbone interact. energy: 2.087 local terms energy: -609.076174 where: bonds (distance) C4'-P energy: -119.920 bonds (distance) P-C4' energy: -127.646 flat angles C4'-P-C4' energy: -134.856 flat angles P-C4'-P energy: -91.389 tors. eta vs tors. theta energy: -135.266 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2983.509303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.509303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.073899 (E_RNA) where: Base-Base interactions energy: -2082.026 where: short stacking energy: -862.977 Base-Backbone interact. energy: 0.593 local terms energy: -904.641657 where: bonds (distance) C4'-P energy: -155.694 bonds (distance) P-C4' energy: -168.633 flat angles C4'-P-C4' energy: -201.661 flat angles P-C4'-P energy: -110.428 tors. eta vs tors. theta energy: -268.225 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: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2864.949017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.949017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.396928 (E_RNA) where: Base-Base interactions energy: -1972.059 where: short stacking energy: -834.973 Base-Backbone interact. energy: -5.577 local terms energy: -890.760934 where: bonds (distance) C4'-P energy: -159.784 bonds (distance) P-C4' energy: -161.895 flat angles C4'-P-C4' energy: -192.431 flat angles P-C4'-P energy: -127.061 tors. eta vs tors. theta energy: -249.589 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2760.011269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.011269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.745390 (E_RNA) where: Base-Base interactions energy: -1907.485 where: short stacking energy: -815.884 Base-Backbone interact. energy: -3.055 local terms energy: -852.205545 where: bonds (distance) C4'-P energy: -152.557 bonds (distance) P-C4' energy: -158.501 flat angles C4'-P-C4' energy: -176.595 flat angles P-C4'-P energy: -118.911 tors. eta vs tors. theta energy: -245.642 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: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2532.227543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.227543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.591274 (E_RNA) where: Base-Base interactions energy: -1738.111 where: short stacking energy: -721.568 Base-Backbone interact. energy: -2.116 local terms energy: -793.365150 where: bonds (distance) C4'-P energy: -148.217 bonds (distance) P-C4' energy: -157.412 flat angles C4'-P-C4' energy: -163.639 flat angles P-C4'-P energy: -115.407 tors. eta vs tors. theta energy: -208.691 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2423.145456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.145456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.068410 (E_RNA) where: Base-Base interactions energy: -1647.985 where: short stacking energy: -697.215 Base-Backbone interact. energy: 4.608 local terms energy: -781.690901 where: bonds (distance) C4'-P energy: -140.281 bonds (distance) P-C4' energy: -147.990 flat angles C4'-P-C4' energy: -177.146 flat angles P-C4'-P energy: -109.182 tors. eta vs tors. theta energy: -207.092 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -2281.781144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.781144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.543668 (E_RNA) where: Base-Base interactions energy: -1555.667 where: short stacking energy: -663.849 Base-Backbone interact. energy: 0.169 local terms energy: -728.046157 where: bonds (distance) C4'-P energy: -118.382 bonds (distance) P-C4' energy: -134.820 flat angles C4'-P-C4' energy: -180.962 flat angles P-C4'-P energy: -109.351 tors. eta vs tors. theta energy: -184.531 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -2205.832590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.832590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.139438 (E_RNA) where: Base-Base interactions energy: -1526.552 where: short stacking energy: -639.577 Base-Backbone interact. energy: 0.273 local terms energy: -682.860395 where: bonds (distance) C4'-P energy: -135.230 bonds (distance) P-C4' energy: -142.983 flat angles C4'-P-C4' energy: -153.016 flat angles P-C4'-P energy: -85.164 tors. eta vs tors. theta energy: -166.467 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -2004.500150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.500150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.745474 (E_RNA) where: Base-Base interactions energy: -1367.531 where: short stacking energy: -590.062 Base-Backbone interact. energy: 1.226 local terms energy: -641.440424 where: bonds (distance) C4'-P energy: -133.628 bonds (distance) P-C4' energy: -121.857 flat angles C4'-P-C4' energy: -141.371 flat angles P-C4'-P energy: -94.324 tors. eta vs tors. theta energy: -150.260 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1909.033570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.033570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.618766 (E_RNA) where: Base-Base interactions energy: -1290.784 where: short stacking energy: -522.618 Base-Backbone interact. energy: 2.611 local terms energy: -624.445895 where: bonds (distance) C4'-P energy: -118.334 bonds (distance) P-C4' energy: -164.572 flat angles C4'-P-C4' energy: -126.531 flat angles P-C4'-P energy: -82.196 tors. eta vs tors. theta energy: -132.812 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: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1801.275794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.275794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.735113 (E_RNA) where: Base-Base interactions energy: -1244.721 where: short stacking energy: -519.036 Base-Backbone interact. energy: -1.110 local terms energy: -558.903812 where: bonds (distance) C4'-P energy: -137.535 bonds (distance) P-C4' energy: -108.227 flat angles C4'-P-C4' energy: -127.730 flat angles P-C4'-P energy: -62.312 tors. eta vs tors. theta energy: -123.100 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: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2990.649846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.649846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.262327 (E_RNA) where: Base-Base interactions energy: -2086.403 where: short stacking energy: -879.700 Base-Backbone interact. energy: -1.701 local terms energy: -905.158130 where: bonds (distance) C4'-P energy: -170.655 bonds (distance) P-C4' energy: -171.384 flat angles C4'-P-C4' energy: -186.213 flat angles P-C4'-P energy: -126.215 tors. eta vs tors. theta energy: -250.692 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: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2871.268345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.268345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.252833 (E_RNA) where: Base-Base interactions energy: -1996.786 where: short stacking energy: -833.756 Base-Backbone interact. energy: -3.481 local terms energy: -873.986378 where: bonds (distance) C4'-P energy: -154.965 bonds (distance) P-C4' energy: -155.841 flat angles C4'-P-C4' energy: -193.713 flat angles P-C4'-P energy: -119.341 tors. eta vs tors. theta energy: -250.127 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2649.635618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.635618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.923977 (E_RNA) where: Base-Base interactions energy: -1826.607 where: short stacking energy: -775.851 Base-Backbone interact. energy: 4.254 local terms energy: -830.570780 where: bonds (distance) C4'-P energy: -139.035 bonds (distance) P-C4' energy: -152.166 flat angles C4'-P-C4' energy: -189.347 flat angles P-C4'-P energy: -120.014 tors. eta vs tors. theta energy: -230.009 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2512.901129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.901129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.998259 (E_RNA) where: Base-Base interactions energy: -1748.463 where: short stacking energy: -715.631 Base-Backbone interact. energy: 6.943 local terms energy: -772.478475 where: bonds (distance) C4'-P energy: -124.174 bonds (distance) P-C4' energy: -155.145 flat angles C4'-P-C4' energy: -180.032 flat angles P-C4'-P energy: -108.708 tors. eta vs tors. theta energy: -204.420 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2487.021331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.021331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.917167 (E_RNA) where: Base-Base interactions energy: -1720.965 where: short stacking energy: -720.466 Base-Backbone interact. energy: 0.188 local terms energy: -768.139742 where: bonds (distance) C4'-P energy: -139.566 bonds (distance) P-C4' energy: -157.579 flat angles C4'-P-C4' energy: -154.903 flat angles P-C4'-P energy: -101.584 tors. eta vs tors. theta energy: -214.507 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2298.043550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.043550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.069044 (E_RNA) where: Base-Base interactions energy: -1554.279 where: short stacking energy: -657.949 Base-Backbone interact. energy: 0.167 local terms energy: -746.956685 where: bonds (distance) C4'-P energy: -138.569 bonds (distance) P-C4' energy: -160.354 flat angles C4'-P-C4' energy: -160.400 flat angles P-C4'-P energy: -106.402 tors. eta vs tors. theta energy: -181.232 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -2217.185683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.185683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.262451 (E_RNA) where: Base-Base interactions energy: -1529.717 where: short stacking energy: -618.852 Base-Backbone interact. energy: -1.377 local terms energy: -688.168089 where: bonds (distance) C4'-P energy: -129.753 bonds (distance) P-C4' energy: -141.563 flat angles C4'-P-C4' energy: -163.817 flat angles P-C4'-P energy: -86.225 tors. eta vs tors. theta energy: -166.810 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: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -2013.313679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.313679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.633499 (E_RNA) where: Base-Base interactions energy: -1392.307 where: short stacking energy: -568.014 Base-Backbone interact. energy: 3.058 local terms energy: -626.384344 where: bonds (distance) C4'-P energy: -123.828 bonds (distance) P-C4' energy: -132.954 flat angles C4'-P-C4' energy: -142.486 flat angles P-C4'-P energy: -71.358 tors. eta vs tors. theta energy: -155.758 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1949.910448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.910448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.880977 (E_RNA) where: Base-Base interactions energy: -1345.583 where: short stacking energy: -572.413 Base-Backbone interact. energy: 1.609 local terms energy: -607.907135 where: bonds (distance) C4'-P energy: -114.120 bonds (distance) P-C4' energy: -125.827 flat angles C4'-P-C4' energy: -140.746 flat angles P-C4'-P energy: -82.709 tors. eta vs tors. theta energy: -144.505 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1811.280449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.280449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.536680 (E_RNA) where: Base-Base interactions energy: -1260.554 where: short stacking energy: -545.175 Base-Backbone interact. energy: -4.478 local terms energy: -550.504815 where: bonds (distance) C4'-P energy: -103.869 bonds (distance) P-C4' energy: -125.638 flat angles C4'-P-C4' energy: -133.227 flat angles P-C4'-P energy: -72.846 tors. eta vs tors. theta energy: -114.925 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: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2937.487335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.487335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.988543 (E_RNA) where: Base-Base interactions energy: -2063.118 where: short stacking energy: -854.930 Base-Backbone interact. energy: 2.870 local terms energy: -878.740700 where: bonds (distance) C4'-P energy: -156.743 bonds (distance) P-C4' energy: -155.575 flat angles C4'-P-C4' energy: -188.821 flat angles P-C4'-P energy: -123.467 tors. eta vs tors. theta energy: -254.135 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2834.160545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.160545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.241060 (E_RNA) where: Base-Base interactions energy: -1976.399 where: short stacking energy: -811.603 Base-Backbone interact. energy: -3.513 local terms energy: -856.329245 where: bonds (distance) C4'-P energy: -153.037 bonds (distance) P-C4' energy: -162.836 flat angles C4'-P-C4' energy: -182.839 flat angles P-C4'-P energy: -129.025 tors. eta vs tors. theta energy: -228.592 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: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2703.834525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.834525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.274975 (E_RNA) where: Base-Base interactions energy: -1861.305 where: short stacking energy: -805.787 Base-Backbone interact. energy: -3.016 local terms energy: -842.954393 where: bonds (distance) C4'-P energy: -154.867 bonds (distance) P-C4' energy: -156.841 flat angles C4'-P-C4' energy: -181.160 flat angles P-C4'-P energy: -112.389 tors. eta vs tors. theta energy: -237.699 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: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2584.176944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.176944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.446071 (E_RNA) where: Base-Base interactions energy: -1785.304 where: short stacking energy: -768.989 Base-Backbone interact. energy: 0.219 local terms energy: -801.361238 where: bonds (distance) C4'-P energy: -145.260 bonds (distance) P-C4' energy: -151.305 flat angles C4'-P-C4' energy: -174.991 flat angles P-C4'-P energy: -117.235 tors. eta vs tors. theta energy: -212.570 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2481.341231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.341231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.332033 (E_RNA) where: Base-Base interactions energy: -1719.385 where: short stacking energy: -732.461 Base-Backbone interact. energy: 3.764 local terms energy: -768.710770 where: bonds (distance) C4'-P energy: -155.145 bonds (distance) P-C4' energy: -125.220 flat angles C4'-P-C4' energy: -154.922 flat angles P-C4'-P energy: -98.598 tors. eta vs tors. theta energy: -234.826 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2283.959988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.959988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.168626 (E_RNA) where: Base-Base interactions energy: -1561.461 where: short stacking energy: -654.955 Base-Backbone interact. energy: 5.460 local terms energy: -729.167659 where: bonds (distance) C4'-P energy: -131.464 bonds (distance) P-C4' energy: -155.525 flat angles C4'-P-C4' energy: -158.231 flat angles P-C4'-P energy: -99.025 tors. eta vs tors. theta energy: -184.923 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -2229.709537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.709537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.915191 (E_RNA) where: Base-Base interactions energy: -1512.188 where: short stacking energy: -627.006 Base-Backbone interact. energy: -3.777 local terms energy: -715.949656 where: bonds (distance) C4'-P energy: -142.069 bonds (distance) P-C4' energy: -144.064 flat angles C4'-P-C4' energy: -164.096 flat angles P-C4'-P energy: -91.741 tors. eta vs tors. theta energy: -173.980 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -2013.558047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.558047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.583694 (E_RNA) where: Base-Base interactions energy: -1384.517 where: short stacking energy: -587.893 Base-Backbone interact. energy: 1.174 local terms energy: -633.240575 where: bonds (distance) C4'-P energy: -133.337 bonds (distance) P-C4' energy: -115.729 flat angles C4'-P-C4' energy: -151.650 flat angles P-C4'-P energy: -76.026 tors. eta vs tors. theta energy: -156.498 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: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1919.276275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.276275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.188193 (E_RNA) where: Base-Base interactions energy: -1288.041 where: short stacking energy: -550.230 Base-Backbone interact. energy: -3.658 local terms energy: -629.488224 where: bonds (distance) C4'-P energy: -129.957 bonds (distance) P-C4' energy: -141.033 flat angles C4'-P-C4' energy: -149.325 flat angles P-C4'-P energy: -86.515 tors. eta vs tors. theta energy: -122.658 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1827.511259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.511259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.136131 (E_RNA) where: Base-Base interactions energy: -1227.322 where: short stacking energy: -494.934 Base-Backbone interact. energy: 0.198 local terms energy: -603.012599 where: bonds (distance) C4'-P energy: -126.002 bonds (distance) P-C4' energy: -134.475 flat angles C4'-P-C4' energy: -125.392 flat angles P-C4'-P energy: -89.654 tors. eta vs tors. theta energy: -127.490 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2958.593050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.593050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.636167 (E_RNA) where: Base-Base interactions energy: -2068.423 where: short stacking energy: -855.116 Base-Backbone interact. energy: -0.020 local terms energy: -891.193406 where: bonds (distance) C4'-P energy: -144.492 bonds (distance) P-C4' energy: -165.357 flat angles C4'-P-C4' energy: -192.956 flat angles P-C4'-P energy: -127.328 tors. eta vs tors. theta energy: -261.060 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2828.690932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.690932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.507737 (E_RNA) where: Base-Base interactions energy: -1989.998 where: short stacking energy: -801.359 Base-Backbone interact. energy: -4.195 local terms energy: -837.314319 where: bonds (distance) C4'-P energy: -154.880 bonds (distance) P-C4' energy: -157.384 flat angles C4'-P-C4' energy: -178.361 flat angles P-C4'-P energy: -120.218 tors. eta vs tors. theta energy: -226.471 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2704.047241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.047241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.518606 (E_RNA) where: Base-Base interactions energy: -1868.992 where: short stacking energy: -801.905 Base-Backbone interact. energy: -2.559 local terms energy: -834.967760 where: bonds (distance) C4'-P energy: -167.337 bonds (distance) P-C4' energy: -143.851 flat angles C4'-P-C4' energy: -174.345 flat angles P-C4'-P energy: -115.999 tors. eta vs tors. theta energy: -233.436 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2560.939466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.939466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.574984 (E_RNA) where: Base-Base interactions energy: -1731.304 where: short stacking energy: -724.372 Base-Backbone interact. energy: -4.532 local terms energy: -826.738509 where: bonds (distance) C4'-P energy: -134.915 bonds (distance) P-C4' energy: -149.713 flat angles C4'-P-C4' energy: -180.851 flat angles P-C4'-P energy: -137.408 tors. eta vs tors. theta energy: -223.852 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2444.753726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.753726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.040279 (E_RNA) where: Base-Base interactions energy: -1687.810 where: short stacking energy: -705.528 Base-Backbone interact. energy: 2.982 local terms energy: -761.212966 where: bonds (distance) C4'-P energy: -143.739 bonds (distance) P-C4' energy: -148.322 flat angles C4'-P-C4' energy: -159.465 flat angles P-C4'-P energy: -116.248 tors. eta vs tors. theta energy: -193.437 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -2280.254639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.254639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.360855 (E_RNA) where: Base-Base interactions energy: -1591.699 where: short stacking energy: -654.332 Base-Backbone interact. energy: 9.282 local terms energy: -699.943795 where: bonds (distance) C4'-P energy: -133.798 bonds (distance) P-C4' energy: -147.336 flat angles C4'-P-C4' energy: -157.602 flat angles P-C4'-P energy: -90.362 tors. eta vs tors. theta energy: -170.846 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: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -2214.016705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.016705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.275920 (E_RNA) where: Base-Base interactions energy: -1508.372 where: short stacking energy: -631.818 Base-Backbone interact. energy: 1.231 local terms energy: -708.134949 where: bonds (distance) C4'-P energy: -135.770 bonds (distance) P-C4' energy: -137.754 flat angles C4'-P-C4' energy: -171.412 flat angles P-C4'-P energy: -89.342 tors. eta vs tors. theta energy: -173.857 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -2003.680327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.680327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.370958 (E_RNA) where: Base-Base interactions energy: -1376.578 where: short stacking energy: -589.271 Base-Backbone interact. energy: 2.157 local terms energy: -632.949291 where: bonds (distance) C4'-P energy: -144.586 bonds (distance) P-C4' energy: -119.891 flat angles C4'-P-C4' energy: -132.349 flat angles P-C4'-P energy: -90.468 tors. eta vs tors. theta energy: -145.656 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1997.054304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.054304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.842430 (E_RNA) where: Base-Base interactions energy: -1357.088 where: short stacking energy: -577.099 Base-Backbone interact. energy: -1.119 local terms energy: -641.635706 where: bonds (distance) C4'-P energy: -112.686 bonds (distance) P-C4' energy: -119.835 flat angles C4'-P-C4' energy: -151.132 flat angles P-C4'-P energy: -98.172 tors. eta vs tors. theta energy: -159.811 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1835.363807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.363807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.014992 (E_RNA) where: Base-Base interactions energy: -1249.166 where: short stacking energy: -513.113 Base-Backbone interact. energy: 0.699 local terms energy: -590.547151 where: bonds (distance) C4'-P energy: -127.125 bonds (distance) P-C4' energy: -119.454 flat angles C4'-P-C4' energy: -145.436 flat angles P-C4'-P energy: -69.882 tors. eta vs tors. theta energy: -128.650 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2996.589201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.589201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.838158 (E_RNA) where: Base-Base interactions energy: -2086.590 where: short stacking energy: -847.563 Base-Backbone interact. energy: -2.545 local terms energy: -908.703155 where: bonds (distance) C4'-P energy: -173.830 bonds (distance) P-C4' energy: -178.432 flat angles C4'-P-C4' energy: -187.145 flat angles P-C4'-P energy: -119.153 tors. eta vs tors. theta energy: -250.143 Dist. restrs. and SS energy: 1.249 (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: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2860.383891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.383891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.489455 (E_RNA) where: Base-Base interactions energy: -1993.485 where: short stacking energy: -853.167 Base-Backbone interact. energy: -4.246 local terms energy: -864.757849 where: bonds (distance) C4'-P energy: -153.714 bonds (distance) P-C4' energy: -159.528 flat angles C4'-P-C4' energy: -182.070 flat angles P-C4'-P energy: -125.429 tors. eta vs tors. theta energy: -244.017 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2684.919776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.919776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.046382 (E_RNA) where: Base-Base interactions energy: -1825.044 where: short stacking energy: -793.577 Base-Backbone interact. energy: -3.943 local terms energy: -858.059580 where: bonds (distance) C4'-P energy: -163.301 bonds (distance) P-C4' energy: -166.671 flat angles C4'-P-C4' energy: -178.993 flat angles P-C4'-P energy: -114.636 tors. eta vs tors. theta energy: -234.458 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2589.690847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.690847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.961234 (E_RNA) where: Base-Base interactions energy: -1767.407 where: short stacking energy: -752.482 Base-Backbone interact. energy: 0.466 local terms energy: -824.020190 where: bonds (distance) C4'-P energy: -148.290 bonds (distance) P-C4' energy: -155.963 flat angles C4'-P-C4' energy: -181.148 flat angles P-C4'-P energy: -111.117 tors. eta vs tors. theta energy: -227.502 Dist. restrs. and SS energy: 1.270 (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: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2450.159126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.159126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.338392 (E_RNA) where: Base-Base interactions energy: -1721.049 where: short stacking energy: -691.190 Base-Backbone interact. energy: 0.771 local terms energy: -732.061013 where: bonds (distance) C4'-P energy: -136.201 bonds (distance) P-C4' energy: -148.789 flat angles C4'-P-C4' energy: -158.320 flat angles P-C4'-P energy: -102.106 tors. eta vs tors. theta energy: -186.645 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2257.863421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.863421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.940787 (E_RNA) where: Base-Base interactions energy: -1499.181 where: short stacking energy: -654.893 Base-Backbone interact. energy: 0.473 local terms energy: -761.232505 where: bonds (distance) C4'-P energy: -154.506 bonds (distance) P-C4' energy: -138.861 flat angles C4'-P-C4' energy: -170.000 flat angles P-C4'-P energy: -108.923 tors. eta vs tors. theta energy: -188.942 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: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -2213.216863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.216863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.670007 (E_RNA) where: Base-Base interactions energy: -1523.592 where: short stacking energy: -628.086 Base-Backbone interact. energy: -3.794 local terms energy: -687.284615 where: bonds (distance) C4'-P energy: -125.131 bonds (distance) P-C4' energy: -137.607 flat angles C4'-P-C4' energy: -153.346 flat angles P-C4'-P energy: -99.010 tors. eta vs tors. theta energy: -172.191 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -2053.325325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.325325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.031317 (E_RNA) where: Base-Base interactions energy: -1417.083 where: short stacking energy: -585.039 Base-Backbone interact. energy: 5.114 local terms energy: -643.062923 where: bonds (distance) C4'-P energy: -125.874 bonds (distance) P-C4' energy: -147.253 flat angles C4'-P-C4' energy: -136.479 flat angles P-C4'-P energy: -83.252 tors. eta vs tors. theta energy: -150.205 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: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1974.974704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.974704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.525569 (E_RNA) where: Base-Base interactions energy: -1323.904 where: short stacking energy: -565.538 Base-Backbone interact. energy: 2.567 local terms energy: -658.188683 where: bonds (distance) C4'-P energy: -120.396 bonds (distance) P-C4' energy: -163.536 flat angles C4'-P-C4' energy: -119.542 flat angles P-C4'-P energy: -104.383 tors. eta vs tors. theta energy: -150.331 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1847.754890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.754890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.821027 (E_RNA) where: Base-Base interactions energy: -1234.025 where: short stacking energy: -518.189 Base-Backbone interact. energy: -0.652 local terms energy: -616.143357 where: bonds (distance) C4'-P energy: -130.109 bonds (distance) P-C4' energy: -140.545 flat angles C4'-P-C4' energy: -122.967 flat angles P-C4'-P energy: -83.337 tors. eta vs tors. theta energy: -139.185 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: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2963.029501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.029501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.370036 (E_RNA) where: Base-Base interactions energy: -2074.633 where: short stacking energy: -862.921 Base-Backbone interact. energy: -3.938 local terms energy: -885.799085 where: bonds (distance) C4'-P energy: -166.722 bonds (distance) P-C4' energy: -166.733 flat angles C4'-P-C4' energy: -188.724 flat angles P-C4'-P energy: -109.476 tors. eta vs tors. theta energy: -254.144 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: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2827.517522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.517522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.373391 (E_RNA) where: Base-Base interactions energy: -1985.048 where: short stacking energy: -819.669 Base-Backbone interact. energy: -4.028 local terms energy: -840.297211 where: bonds (distance) C4'-P energy: -152.951 bonds (distance) P-C4' energy: -156.666 flat angles C4'-P-C4' energy: -172.585 flat angles P-C4'-P energy: -123.273 tors. eta vs tors. theta energy: -234.821 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2643.240230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.240230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.616670 (E_RNA) where: Base-Base interactions energy: -1821.832 where: short stacking energy: -788.981 Base-Backbone interact. energy: 1.632 local terms energy: -825.416502 where: bonds (distance) C4'-P energy: -135.535 bonds (distance) P-C4' energy: -147.146 flat angles C4'-P-C4' energy: -185.951 flat angles P-C4'-P energy: -127.222 tors. eta vs tors. theta energy: -229.561 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2538.804433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.804433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.984650 (E_RNA) where: Base-Base interactions energy: -1732.916 where: short stacking energy: -746.759 Base-Backbone interact. energy: 0.640 local terms energy: -807.708725 where: bonds (distance) C4'-P energy: -135.348 bonds (distance) P-C4' energy: -155.256 flat angles C4'-P-C4' energy: -183.552 flat angles P-C4'-P energy: -108.520 tors. eta vs tors. theta energy: -225.033 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2460.061448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.061448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.232379 (E_RNA) where: Base-Base interactions energy: -1719.386 where: short stacking energy: -728.048 Base-Backbone interact. energy: -2.391 local terms energy: -740.455869 where: bonds (distance) C4'-P energy: -143.902 bonds (distance) P-C4' energy: -140.691 flat angles C4'-P-C4' energy: -161.064 flat angles P-C4'-P energy: -90.664 tors. eta vs tors. theta energy: -204.134 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2275.765535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.765535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.368087 (E_RNA) where: Base-Base interactions energy: -1563.572 where: short stacking energy: -652.416 Base-Backbone interact. energy: -3.670 local terms energy: -710.126191 where: bonds (distance) C4'-P energy: -131.116 bonds (distance) P-C4' energy: -136.355 flat angles C4'-P-C4' energy: -167.919 flat angles P-C4'-P energy: -96.329 tors. eta vs tors. theta energy: -178.407 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2228.622232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.622232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.886660 (E_RNA) where: Base-Base interactions energy: -1527.300 where: short stacking energy: -662.029 Base-Backbone interact. energy: -1.370 local terms energy: -702.216833 where: bonds (distance) C4'-P energy: -118.155 bonds (distance) P-C4' energy: -152.598 flat angles C4'-P-C4' energy: -152.253 flat angles P-C4'-P energy: -105.180 tors. eta vs tors. theta energy: -174.031 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1964.144007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.144007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.213699 (E_RNA) where: Base-Base interactions energy: -1323.826 where: short stacking energy: -558.546 Base-Backbone interact. energy: -1.406 local terms energy: -641.981504 where: bonds (distance) C4'-P energy: -142.221 bonds (distance) P-C4' energy: -120.334 flat angles C4'-P-C4' energy: -144.577 flat angles P-C4'-P energy: -90.606 tors. eta vs tors. theta energy: -144.244 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1920.486016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.486016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.858441 (E_RNA) where: Base-Base interactions energy: -1326.081 where: short stacking energy: -529.048 Base-Backbone interact. energy: -2.020 local terms energy: -594.757311 where: bonds (distance) C4'-P energy: -122.756 bonds (distance) P-C4' energy: -119.987 flat angles C4'-P-C4' energy: -141.495 flat angles P-C4'-P energy: -69.674 tors. eta vs tors. theta energy: -140.845 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1834.233538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.233538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.382490 (E_RNA) where: Base-Base interactions energy: -1234.595 where: short stacking energy: -505.922 Base-Backbone interact. energy: -1.269 local terms energy: -602.519068 where: bonds (distance) C4'-P energy: -125.680 bonds (distance) P-C4' energy: -128.130 flat angles C4'-P-C4' energy: -134.195 flat angles P-C4'-P energy: -83.344 tors. eta vs tors. theta energy: -131.170 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2940.406199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.406199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.167009 (E_RNA) where: Base-Base interactions energy: -2041.192 where: short stacking energy: -858.124 Base-Backbone interact. energy: 5.360 local terms energy: -905.334444 where: bonds (distance) C4'-P energy: -174.916 bonds (distance) P-C4' energy: -162.947 flat angles C4'-P-C4' energy: -184.811 flat angles P-C4'-P energy: -124.806 tors. eta vs tors. theta energy: -257.855 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2828.438280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.438280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.771484 (E_RNA) where: Base-Base interactions energy: -1951.611 where: short stacking energy: -844.325 Base-Backbone interact. energy: -3.216 local terms energy: -875.944478 where: bonds (distance) C4'-P energy: -160.013 bonds (distance) P-C4' energy: -160.787 flat angles C4'-P-C4' energy: -192.496 flat angles P-C4'-P energy: -119.421 tors. eta vs tors. theta energy: -243.227 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2682.362888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.362888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.567501 (E_RNA) where: Base-Base interactions energy: -1881.118 where: short stacking energy: -779.809 Base-Backbone interact. energy: -0.691 local terms energy: -801.758765 where: bonds (distance) C4'-P energy: -147.502 bonds (distance) P-C4' energy: -136.568 flat angles C4'-P-C4' energy: -171.506 flat angles P-C4'-P energy: -121.404 tors. eta vs tors. theta energy: -224.779 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2514.763367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.763367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.480761 (E_RNA) where: Base-Base interactions energy: -1731.867 where: short stacking energy: -701.376 Base-Backbone interact. energy: -1.653 local terms energy: -782.961014 where: bonds (distance) C4'-P energy: -130.912 bonds (distance) P-C4' energy: -150.306 flat angles C4'-P-C4' energy: -167.228 flat angles P-C4'-P energy: -127.544 tors. eta vs tors. theta energy: -206.971 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2495.318492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.318492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.961667 (E_RNA) where: Base-Base interactions energy: -1750.168 where: short stacking energy: -757.706 Base-Backbone interact. energy: -1.935 local terms energy: -745.859055 where: bonds (distance) C4'-P energy: -129.311 bonds (distance) P-C4' energy: -127.358 flat angles C4'-P-C4' energy: -172.736 flat angles P-C4'-P energy: -109.778 tors. eta vs tors. theta energy: -206.676 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: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -2283.507881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.507881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.756292 (E_RNA) where: Base-Base interactions energy: -1560.532 where: short stacking energy: -672.020 Base-Backbone interact. energy: 5.552 local terms energy: -731.776214 where: bonds (distance) C4'-P energy: -143.944 bonds (distance) P-C4' energy: -149.598 flat angles C4'-P-C4' energy: -156.992 flat angles P-C4'-P energy: -91.599 tors. eta vs tors. theta energy: -189.643 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -2193.044048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.044048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.240413 (E_RNA) where: Base-Base interactions energy: -1544.253 where: short stacking energy: -655.004 Base-Backbone interact. energy: 5.773 local terms energy: -656.760586 where: bonds (distance) C4'-P energy: -121.607 bonds (distance) P-C4' energy: -130.847 flat angles C4'-P-C4' energy: -148.178 flat angles P-C4'-P energy: -88.711 tors. eta vs tors. theta energy: -167.417 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1977.981200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.981200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.975978 (E_RNA) where: Base-Base interactions energy: -1335.321 where: short stacking energy: -564.277 Base-Backbone interact. energy: 2.519 local terms energy: -647.174150 where: bonds (distance) C4'-P energy: -123.602 bonds (distance) P-C4' energy: -149.846 flat angles C4'-P-C4' energy: -153.242 flat angles P-C4'-P energy: -74.544 tors. eta vs tors. theta energy: -145.940 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1888.008896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.008896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.199497 (E_RNA) where: Base-Base interactions energy: -1291.117 where: short stacking energy: -572.302 Base-Backbone interact. energy: -0.058 local terms energy: -600.023940 where: bonds (distance) C4'-P energy: -107.315 bonds (distance) P-C4' energy: -120.981 flat angles C4'-P-C4' energy: -143.415 flat angles P-C4'-P energy: -89.096 tors. eta vs tors. theta energy: -139.217 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1867.712108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.712108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.724479 (E_RNA) where: Base-Base interactions energy: -1316.834 where: short stacking energy: -554.275 Base-Backbone interact. energy: 5.522 local terms energy: -559.412445 where: bonds (distance) C4'-P energy: -119.751 bonds (distance) P-C4' energy: -113.249 flat angles C4'-P-C4' energy: -112.969 flat angles P-C4'-P energy: -74.072 tors. eta vs tors. theta energy: -139.371 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2954.445915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.445915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.257732 (E_RNA) where: Base-Base interactions energy: -2048.540 where: short stacking energy: -874.701 Base-Backbone interact. energy: -0.302 local terms energy: -906.415989 where: bonds (distance) C4'-P energy: -163.461 bonds (distance) P-C4' energy: -167.300 flat angles C4'-P-C4' energy: -191.528 flat angles P-C4'-P energy: -122.552 tors. eta vs tors. theta energy: -261.574 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2804.765694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.765694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.923895 (E_RNA) where: Base-Base interactions energy: -1960.429 where: short stacking energy: -813.342 Base-Backbone interact. energy: -5.141 local terms energy: -841.354011 where: bonds (distance) C4'-P energy: -133.850 bonds (distance) P-C4' energy: -173.044 flat angles C4'-P-C4' energy: -169.050 flat angles P-C4'-P energy: -127.737 tors. eta vs tors. theta energy: -237.673 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2662.251557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.251557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.531528 (E_RNA) where: Base-Base interactions energy: -1844.095 where: short stacking energy: -757.418 Base-Backbone interact. energy: 0.228 local terms energy: -820.664483 where: bonds (distance) C4'-P energy: -150.135 bonds (distance) P-C4' energy: -143.235 flat angles C4'-P-C4' energy: -185.024 flat angles P-C4'-P energy: -126.396 tors. eta vs tors. theta energy: -215.875 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: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2579.361124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.361124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.457726 (E_RNA) where: Base-Base interactions energy: -1771.616 where: short stacking energy: -741.677 Base-Backbone interact. energy: 4.014 local terms energy: -813.855593 where: bonds (distance) C4'-P energy: -146.129 bonds (distance) P-C4' energy: -159.614 flat angles C4'-P-C4' energy: -169.779 flat angles P-C4'-P energy: -117.603 tors. eta vs tors. theta energy: -220.731 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: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2472.035577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.035577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.930062 (E_RNA) where: Base-Base interactions energy: -1717.612 where: short stacking energy: -709.272 Base-Backbone interact. energy: -2.312 local terms energy: -753.006077 where: bonds (distance) C4'-P energy: -150.214 bonds (distance) P-C4' energy: -152.140 flat angles C4'-P-C4' energy: -153.316 flat angles P-C4'-P energy: -91.830 tors. eta vs tors. theta energy: -205.505 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -2261.722860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.722860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.471692 (E_RNA) where: Base-Base interactions energy: -1552.099 where: short stacking energy: -682.729 Base-Backbone interact. energy: -2.415 local terms energy: -709.957100 where: bonds (distance) C4'-P energy: -130.663 bonds (distance) P-C4' energy: -115.861 flat angles C4'-P-C4' energy: -163.550 flat angles P-C4'-P energy: -114.880 tors. eta vs tors. theta energy: -185.003 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -2220.806802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.806802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.911233 (E_RNA) where: Base-Base interactions energy: -1505.792 where: short stacking energy: -639.406 Base-Backbone interact. energy: 3.063 local terms energy: -721.181437 where: bonds (distance) C4'-P energy: -150.418 bonds (distance) P-C4' energy: -142.789 flat angles C4'-P-C4' energy: -154.880 flat angles P-C4'-P energy: -97.258 tors. eta vs tors. theta energy: -175.836 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -2023.278138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.278138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.735501 (E_RNA) where: Base-Base interactions energy: -1392.890 where: short stacking energy: -610.239 Base-Backbone interact. energy: 1.318 local terms energy: -634.163480 where: bonds (distance) C4'-P energy: -138.255 bonds (distance) P-C4' energy: -113.138 flat angles C4'-P-C4' energy: -139.904 flat angles P-C4'-P energy: -79.305 tors. eta vs tors. theta energy: -163.561 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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1914.560033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.560033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.600586 (E_RNA) where: Base-Base interactions energy: -1286.761 where: short stacking energy: -546.662 Base-Backbone interact. energy: 1.332 local terms energy: -633.171717 where: bonds (distance) C4'-P energy: -134.813 bonds (distance) P-C4' energy: -122.937 flat angles C4'-P-C4' energy: -134.162 flat angles P-C4'-P energy: -94.784 tors. eta vs tors. theta energy: -146.476 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1835.885858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.885858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.431862 (E_RNA) where: Base-Base interactions energy: -1267.296 where: short stacking energy: -514.756 Base-Backbone interact. energy: -0.367 local terms energy: -570.769309 where: bonds (distance) C4'-P energy: -102.560 bonds (distance) P-C4' energy: -115.562 flat angles C4'-P-C4' energy: -142.258 flat angles P-C4'-P energy: -87.544 tors. eta vs tors. theta energy: -122.845 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2939.991596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.991596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.154891 (E_RNA) where: Base-Base interactions energy: -2049.148 where: short stacking energy: -862.031 Base-Backbone interact. energy: 0.365 local terms energy: -892.371724 where: bonds (distance) C4'-P energy: -139.805 bonds (distance) P-C4' energy: -172.134 flat angles C4'-P-C4' energy: -189.965 flat angles P-C4'-P energy: -130.021 tors. eta vs tors. theta energy: -260.447 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2824.358896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.358896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.347898 (E_RNA) where: Base-Base interactions energy: -1951.808 where: short stacking energy: -827.021 Base-Backbone interact. energy: 0.220 local terms energy: -875.760529 where: bonds (distance) C4'-P energy: -145.298 bonds (distance) P-C4' energy: -171.285 flat angles C4'-P-C4' energy: -189.021 flat angles P-C4'-P energy: -124.365 tors. eta vs tors. theta energy: -245.792 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2662.379814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.379814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.208974 (E_RNA) where: Base-Base interactions energy: -1849.996 where: short stacking energy: -787.967 Base-Backbone interact. energy: -3.583 local terms energy: -810.630762 where: bonds (distance) C4'-P energy: -159.127 bonds (distance) P-C4' energy: -139.727 flat angles C4'-P-C4' energy: -177.568 flat angles P-C4'-P energy: -118.978 tors. eta vs tors. theta energy: -215.231 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2531.221951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.221951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.115319 (E_RNA) where: Base-Base interactions energy: -1730.865 where: short stacking energy: -729.837 Base-Backbone interact. energy: 6.656 local terms energy: -808.906283 where: bonds (distance) C4'-P energy: -140.834 bonds (distance) P-C4' energy: -143.862 flat angles C4'-P-C4' energy: -172.634 flat angles P-C4'-P energy: -123.356 tors. eta vs tors. theta energy: -228.220 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2460.844287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.844287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.759973 (E_RNA) where: Base-Base interactions energy: -1715.421 where: short stacking energy: -704.750 Base-Backbone interact. energy: 5.638 local terms energy: -752.976242 where: bonds (distance) C4'-P energy: -137.788 bonds (distance) P-C4' energy: -139.847 flat angles C4'-P-C4' energy: -162.122 flat angles P-C4'-P energy: -95.464 tors. eta vs tors. theta energy: -217.754 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: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2245.318550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.318550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.321955 (E_RNA) where: Base-Base interactions energy: -1519.913 where: short stacking energy: -662.281 Base-Backbone interact. energy: -4.184 local terms energy: -723.224832 where: bonds (distance) C4'-P energy: -137.724 bonds (distance) P-C4' energy: -154.318 flat angles C4'-P-C4' energy: -164.768 flat angles P-C4'-P energy: -98.420 tors. eta vs tors. theta energy: -167.994 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: 424 Temperature: 1.200000 Total energy: -2199.598270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.598270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.286509 (E_RNA) where: Base-Base interactions energy: -1527.172 where: short stacking energy: -623.906 Base-Backbone interact. energy: -2.763 local terms energy: -672.351855 where: bonds (distance) C4'-P energy: -133.255 bonds (distance) P-C4' energy: -144.382 flat angles C4'-P-C4' energy: -151.910 flat angles P-C4'-P energy: -86.730 tors. eta vs tors. theta energy: -156.075 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1995.017322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.017322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.137042 (E_RNA) where: Base-Base interactions energy: -1377.557 where: short stacking energy: -557.061 Base-Backbone interact. energy: 3.261 local terms energy: -622.840692 where: bonds (distance) C4'-P energy: -115.599 bonds (distance) P-C4' energy: -145.183 flat angles C4'-P-C4' energy: -130.427 flat angles P-C4'-P energy: -83.856 tors. eta vs tors. theta energy: -147.776 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1900.192186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.192186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.577957 (E_RNA) where: Base-Base interactions energy: -1270.500 where: short stacking energy: -531.758 Base-Backbone interact. energy: -0.449 local terms energy: -634.628392 where: bonds (distance) C4'-P energy: -132.619 bonds (distance) P-C4' energy: -141.129 flat angles C4'-P-C4' energy: -144.522 flat angles P-C4'-P energy: -75.994 tors. eta vs tors. theta energy: -140.365 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1848.954510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.954510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.444824 (E_RNA) where: Base-Base interactions energy: -1240.953 where: short stacking energy: -515.705 Base-Backbone interact. energy: 2.513 local terms energy: -614.005217 where: bonds (distance) C4'-P energy: -119.577 bonds (distance) P-C4' energy: -147.028 flat angles C4'-P-C4' energy: -148.092 flat angles P-C4'-P energy: -86.342 tors. eta vs tors. theta energy: -112.967 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: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2940.714180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.714180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.892410 (E_RNA) where: Base-Base interactions energy: -2064.722 where: short stacking energy: -867.688 Base-Backbone interact. energy: 1.070 local terms energy: -879.240364 where: bonds (distance) C4'-P energy: -160.235 bonds (distance) P-C4' energy: -151.902 flat angles C4'-P-C4' energy: -188.194 flat angles P-C4'-P energy: -124.621 tors. eta vs tors. theta energy: -254.288 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2820.472386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.472386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.174716 (E_RNA) where: Base-Base interactions energy: -1941.287 where: short stacking energy: -809.976 Base-Backbone interact. energy: -3.632 local terms energy: -878.256028 where: bonds (distance) C4'-P energy: -164.421 bonds (distance) P-C4' energy: -154.621 flat angles C4'-P-C4' energy: -190.110 flat angles P-C4'-P energy: -133.804 tors. eta vs tors. theta energy: -235.300 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2660.057172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.057172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.097707 (E_RNA) where: Base-Base interactions energy: -1858.014 where: short stacking energy: -807.960 Base-Backbone interact. energy: 0.204 local terms energy: -804.287237 where: bonds (distance) C4'-P energy: -147.756 bonds (distance) P-C4' energy: -147.934 flat angles C4'-P-C4' energy: -178.528 flat angles P-C4'-P energy: -100.799 tors. eta vs tors. theta energy: -229.270 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: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2590.111248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.111248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.336971 (E_RNA) where: Base-Base interactions energy: -1792.613 where: short stacking energy: -776.833 Base-Backbone interact. energy: -1.081 local terms energy: -798.642575 where: bonds (distance) C4'-P energy: -133.471 bonds (distance) P-C4' energy: -147.762 flat angles C4'-P-C4' energy: -165.371 flat angles P-C4'-P energy: -120.376 tors. eta vs tors. theta energy: -231.663 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2450.124369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.124369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.600265 (E_RNA) where: Base-Base interactions energy: -1695.360 where: short stacking energy: -691.691 Base-Backbone interact. energy: 0.374 local terms energy: -757.614281 where: bonds (distance) C4'-P energy: -153.140 bonds (distance) P-C4' energy: -145.420 flat angles C4'-P-C4' energy: -157.488 flat angles P-C4'-P energy: -102.417 tors. eta vs tors. theta energy: -199.149 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2292.234528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.234528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.962210 (E_RNA) where: Base-Base interactions energy: -1576.757 where: short stacking energy: -642.959 Base-Backbone interact. energy: 4.080 local terms energy: -721.285633 where: bonds (distance) C4'-P energy: -141.351 bonds (distance) P-C4' energy: -134.680 flat angles C4'-P-C4' energy: -167.015 flat angles P-C4'-P energy: -104.042 tors. eta vs tors. theta energy: -174.198 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2210.405142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.405142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.562752 (E_RNA) where: Base-Base interactions energy: -1496.173 where: short stacking energy: -639.555 Base-Backbone interact. energy: 1.350 local terms energy: -717.739967 where: bonds (distance) C4'-P energy: -132.916 bonds (distance) P-C4' energy: -136.211 flat angles C4'-P-C4' energy: -160.629 flat angles P-C4'-P energy: -102.416 tors. eta vs tors. theta energy: -185.568 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -2041.961732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.961732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.416792 (E_RNA) where: Base-Base interactions energy: -1387.424 where: short stacking energy: -607.990 Base-Backbone interact. energy: 1.008 local terms energy: -659.000938 where: bonds (distance) C4'-P energy: -135.409 bonds (distance) P-C4' energy: -124.126 flat angles C4'-P-C4' energy: -151.089 flat angles P-C4'-P energy: -86.736 tors. eta vs tors. theta energy: -161.642 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1903.902880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.902880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.127497 (E_RNA) where: Base-Base interactions energy: -1290.959 where: short stacking energy: -550.413 Base-Backbone interact. energy: -0.922 local terms energy: -615.246440 where: bonds (distance) C4'-P energy: -136.166 bonds (distance) P-C4' energy: -122.449 flat angles C4'-P-C4' energy: -145.528 flat angles P-C4'-P energy: -88.009 tors. eta vs tors. theta energy: -123.093 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: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1877.571974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.571974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.935812 (E_RNA) where: Base-Base interactions energy: -1272.121 where: short stacking energy: -534.810 Base-Backbone interact. energy: -2.498 local terms energy: -608.316777 where: bonds (distance) C4'-P energy: -128.215 bonds (distance) P-C4' energy: -128.109 flat angles C4'-P-C4' energy: -126.439 flat angles P-C4'-P energy: -91.794 tors. eta vs tors. theta energy: -133.759 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2935.462122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.462122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.764244 (E_RNA) where: Base-Base interactions energy: -2043.632 where: short stacking energy: -856.915 Base-Backbone interact. energy: -1.284 local terms energy: -892.847987 where: bonds (distance) C4'-P energy: -160.328 bonds (distance) P-C4' energy: -157.529 flat angles C4'-P-C4' energy: -191.106 flat angles P-C4'-P energy: -125.400 tors. eta vs tors. theta energy: -258.486 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: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2813.739363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.739363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.630791 (E_RNA) where: Base-Base interactions energy: -1946.313 where: short stacking energy: -812.650 Base-Backbone interact. energy: -3.749 local terms energy: -864.568558 where: bonds (distance) C4'-P energy: -136.715 bonds (distance) P-C4' energy: -175.714 flat angles C4'-P-C4' energy: -186.675 flat angles P-C4'-P energy: -126.835 tors. eta vs tors. theta energy: -238.630 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2676.651418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.651418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.983498 (E_RNA) where: Base-Base interactions energy: -1855.502 where: short stacking energy: -787.180 Base-Backbone interact. energy: -3.431 local terms energy: -819.051114 where: bonds (distance) C4'-P energy: -136.738 bonds (distance) P-C4' energy: -151.952 flat angles C4'-P-C4' energy: -172.066 flat angles P-C4'-P energy: -134.670 tors. eta vs tors. theta energy: -223.626 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: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2599.524069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.524069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.827385 (E_RNA) where: Base-Base interactions energy: -1793.718 where: short stacking energy: -739.143 Base-Backbone interact. energy: -0.645 local terms energy: -806.464168 where: bonds (distance) C4'-P energy: -138.202 bonds (distance) P-C4' energy: -161.991 flat angles C4'-P-C4' energy: -173.153 flat angles P-C4'-P energy: -117.261 tors. eta vs tors. theta energy: -215.857 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -2478.561884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.561884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.402057 (E_RNA) where: Base-Base interactions energy: -1684.962 where: short stacking energy: -725.531 Base-Backbone interact. energy: -4.826 local terms energy: -790.614918 where: bonds (distance) C4'-P energy: -154.222 bonds (distance) P-C4' energy: -138.919 flat angles C4'-P-C4' energy: -174.327 flat angles P-C4'-P energy: -113.999 tors. eta vs tors. theta energy: -209.147 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2340.547671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.547671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.318950 (E_RNA) where: Base-Base interactions energy: -1611.429 where: short stacking energy: -661.519 Base-Backbone interact. energy: 3.426 local terms energy: -735.315909 where: bonds (distance) C4'-P energy: -116.559 bonds (distance) P-C4' energy: -176.531 flat angles C4'-P-C4' energy: -149.049 flat angles P-C4'-P energy: -107.655 tors. eta vs tors. theta energy: -185.523 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: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -2167.873021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.873021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.928401 (E_RNA) where: Base-Base interactions energy: -1481.641 where: short stacking energy: -601.311 Base-Backbone interact. energy: -1.673 local terms energy: -686.614683 where: bonds (distance) C4'-P energy: -116.356 bonds (distance) P-C4' energy: -136.466 flat angles C4'-P-C4' energy: -158.609 flat angles P-C4'-P energy: -100.387 tors. eta vs tors. theta energy: -174.798 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: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1953.997143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.997143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.166825 (E_RNA) where: Base-Base interactions energy: -1302.578 where: short stacking energy: -556.189 Base-Backbone interact. energy: 6.681 local terms energy: -665.270112 where: bonds (distance) C4'-P energy: -129.864 bonds (distance) P-C4' energy: -134.138 flat angles C4'-P-C4' energy: -155.036 flat angles P-C4'-P energy: -105.194 tors. eta vs tors. theta energy: -141.038 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1897.393427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.393427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.862157 (E_RNA) where: Base-Base interactions energy: -1286.909 where: short stacking energy: -544.750 Base-Backbone interact. energy: -2.164 local terms energy: -610.789177 where: bonds (distance) C4'-P energy: -125.702 bonds (distance) P-C4' energy: -146.969 flat angles C4'-P-C4' energy: -132.054 flat angles P-C4'-P energy: -80.094 tors. eta vs tors. theta energy: -125.970 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1897.944060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.944060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.986393 (E_RNA) where: Base-Base interactions energy: -1310.187 where: short stacking energy: -548.962 Base-Backbone interact. energy: 2.374 local terms energy: -593.174074 where: bonds (distance) C4'-P energy: -125.459 bonds (distance) P-C4' energy: -153.647 flat angles C4'-P-C4' energy: -123.178 flat angles P-C4'-P energy: -71.749 tors. eta vs tors. theta energy: -119.141 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2928.580456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.580456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.408067 (E_RNA) where: Base-Base interactions energy: -2037.712 where: short stacking energy: -834.228 Base-Backbone interact. energy: 1.247 local terms energy: -894.942967 where: bonds (distance) C4'-P energy: -156.191 bonds (distance) P-C4' energy: -165.197 flat angles C4'-P-C4' energy: -195.753 flat angles P-C4'-P energy: -125.474 tors. eta vs tors. theta energy: -252.328 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2811.335314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.335314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.937444 (E_RNA) where: Base-Base interactions energy: -1936.526 where: short stacking energy: -809.763 Base-Backbone interact. energy: -1.933 local terms energy: -874.478088 where: bonds (distance) C4'-P energy: -157.617 bonds (distance) P-C4' energy: -165.629 flat angles C4'-P-C4' energy: -187.167 flat angles P-C4'-P energy: -121.812 tors. eta vs tors. theta energy: -242.253 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2707.978227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.978227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.106760 (E_RNA) where: Base-Base interactions energy: -1858.538 where: short stacking energy: -804.938 Base-Backbone interact. energy: -1.329 local terms energy: -850.239176 where: bonds (distance) C4'-P energy: -165.690 bonds (distance) P-C4' energy: -146.392 flat angles C4'-P-C4' energy: -185.580 flat angles P-C4'-P energy: -113.786 tors. eta vs tors. theta energy: -238.791 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2583.110095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.110095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.387696 (E_RNA) where: Base-Base interactions energy: -1788.715 where: short stacking energy: -768.372 Base-Backbone interact. energy: 2.642 local terms energy: -799.314802 where: bonds (distance) C4'-P energy: -149.394 bonds (distance) P-C4' energy: -160.499 flat angles C4'-P-C4' energy: -162.728 flat angles P-C4'-P energy: -102.757 tors. eta vs tors. theta energy: -223.937 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2436.334069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.334069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.576579 (E_RNA) where: Base-Base interactions energy: -1654.765 where: short stacking energy: -706.778 Base-Backbone interact. energy: -3.220 local terms energy: -781.591971 where: bonds (distance) C4'-P energy: -139.347 bonds (distance) P-C4' energy: -153.791 flat angles C4'-P-C4' energy: -169.437 flat angles P-C4'-P energy: -125.047 tors. eta vs tors. theta energy: -193.970 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: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2270.870988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.870988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.368487 (E_RNA) where: Base-Base interactions energy: -1574.168 where: short stacking energy: -643.005 Base-Backbone interact. energy: 6.762 local terms energy: -704.961582 where: bonds (distance) C4'-P energy: -132.906 bonds (distance) P-C4' energy: -139.996 flat angles C4'-P-C4' energy: -145.559 flat angles P-C4'-P energy: -96.660 tors. eta vs tors. theta energy: -189.841 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -2177.289427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.289427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.621656 (E_RNA) where: Base-Base interactions energy: -1482.128 where: short stacking energy: -625.293 Base-Backbone interact. energy: -0.470 local terms energy: -697.023977 where: bonds (distance) C4'-P energy: -138.741 bonds (distance) P-C4' energy: -139.785 flat angles C4'-P-C4' energy: -149.409 flat angles P-C4'-P energy: -98.746 tors. eta vs tors. theta energy: -170.343 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1997.433752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.433752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.634892 (E_RNA) where: Base-Base interactions energy: -1371.271 where: short stacking energy: -569.046 Base-Backbone interact. energy: -0.206 local terms energy: -631.157821 where: bonds (distance) C4'-P energy: -96.982 bonds (distance) P-C4' energy: -132.871 flat angles C4'-P-C4' energy: -144.205 flat angles P-C4'-P energy: -95.907 tors. eta vs tors. theta energy: -161.194 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1942.896817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.896817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.480029 (E_RNA) where: Base-Base interactions energy: -1299.624 where: short stacking energy: -555.816 Base-Backbone interact. energy: -2.719 local terms energy: -645.136545 where: bonds (distance) C4'-P energy: -132.232 bonds (distance) P-C4' energy: -151.984 flat angles C4'-P-C4' energy: -129.440 flat angles P-C4'-P energy: -85.249 tors. eta vs tors. theta energy: -146.233 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1841.712325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.712325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.516784 (E_RNA) where: Base-Base interactions energy: -1246.211 where: short stacking energy: -505.927 Base-Backbone interact. energy: 1.688 local terms energy: -599.993696 where: bonds (distance) C4'-P energy: -129.763 bonds (distance) P-C4' energy: -146.821 flat angles C4'-P-C4' energy: -143.189 flat angles P-C4'-P energy: -69.405 tors. eta vs tors. theta energy: -110.816 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: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2955.271588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.271588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.614937 (E_RNA) where: Base-Base interactions energy: -2057.095 where: short stacking energy: -857.197 Base-Backbone interact. energy: 1.762 local terms energy: -902.281705 where: bonds (distance) C4'-P energy: -171.929 bonds (distance) P-C4' energy: -158.015 flat angles C4'-P-C4' energy: -187.340 flat angles P-C4'-P energy: -123.487 tors. eta vs tors. theta energy: -261.511 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2816.575238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.575238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.340852 (E_RNA) where: Base-Base interactions energy: -1963.655 where: short stacking energy: -805.067 Base-Backbone interact. energy: -3.270 local terms energy: -853.415892 where: bonds (distance) C4'-P energy: -155.148 bonds (distance) P-C4' energy: -152.549 flat angles C4'-P-C4' energy: -184.619 flat angles P-C4'-P energy: -129.625 tors. eta vs tors. theta energy: -231.475 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: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2714.461387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.461387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.310914 (E_RNA) where: Base-Base interactions energy: -1835.623 where: short stacking energy: -814.626 Base-Backbone interact. energy: -1.724 local terms energy: -877.963332 where: bonds (distance) C4'-P energy: -166.120 bonds (distance) P-C4' energy: -160.001 flat angles C4'-P-C4' energy: -187.431 flat angles P-C4'-P energy: -127.451 tors. eta vs tors. theta energy: -236.959 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2561.616054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.616054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.885983 (E_RNA) where: Base-Base interactions energy: -1784.123 where: short stacking energy: -770.433 Base-Backbone interact. energy: -0.153 local terms energy: -779.609613 where: bonds (distance) C4'-P energy: -135.005 bonds (distance) P-C4' energy: -140.347 flat angles C4'-P-C4' energy: -179.115 flat angles P-C4'-P energy: -94.611 tors. eta vs tors. theta energy: -230.531 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2445.560577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.560577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.797106 (E_RNA) where: Base-Base interactions energy: -1680.787 where: short stacking energy: -717.731 Base-Backbone interact. energy: 8.594 local terms energy: -774.604506 where: bonds (distance) C4'-P energy: -163.610 bonds (distance) P-C4' energy: -152.321 flat angles C4'-P-C4' energy: -170.971 flat angles P-C4'-P energy: -82.374 tors. eta vs tors. theta energy: -205.329 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2271.524711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.524711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.415581 (E_RNA) where: Base-Base interactions energy: -1540.852 where: short stacking energy: -655.973 Base-Backbone interact. energy: 3.884 local terms energy: -737.447660 where: bonds (distance) C4'-P energy: -133.564 bonds (distance) P-C4' energy: -160.082 flat angles C4'-P-C4' energy: -165.617 flat angles P-C4'-P energy: -92.267 tors. eta vs tors. theta energy: -185.919 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2226.138373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.138373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.566457 (E_RNA) where: Base-Base interactions energy: -1522.594 where: short stacking energy: -611.549 Base-Backbone interact. energy: -1.295 local terms energy: -704.677042 where: bonds (distance) C4'-P energy: -125.275 bonds (distance) P-C4' energy: -143.481 flat angles C4'-P-C4' energy: -158.504 flat angles P-C4'-P energy: -109.129 tors. eta vs tors. theta energy: -168.287 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: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1987.853326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.853326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.892707 (E_RNA) where: Base-Base interactions energy: -1373.927 where: short stacking energy: -573.083 Base-Backbone interact. energy: 2.271 local terms energy: -619.236003 where: bonds (distance) C4'-P energy: -143.786 bonds (distance) P-C4' energy: -116.522 flat angles C4'-P-C4' energy: -139.040 flat angles P-C4'-P energy: -83.657 tors. eta vs tors. theta energy: -136.231 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1964.045788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.045788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.928699 (E_RNA) where: Base-Base interactions energy: -1359.640 where: short stacking energy: -548.614 Base-Backbone interact. energy: -0.748 local terms energy: -607.540261 where: bonds (distance) C4'-P energy: -107.170 bonds (distance) P-C4' energy: -122.504 flat angles C4'-P-C4' energy: -155.126 flat angles P-C4'-P energy: -92.434 tors. eta vs tors. theta energy: -130.306 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1852.093427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.093427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.542994 (E_RNA) where: Base-Base interactions energy: -1250.219 where: short stacking energy: -540.899 Base-Backbone interact. energy: 1.107 local terms energy: -609.430201 where: bonds (distance) C4'-P energy: -127.275 bonds (distance) P-C4' energy: -126.130 flat angles C4'-P-C4' energy: -136.247 flat angles P-C4'-P energy: -86.115 tors. eta vs tors. theta energy: -133.664 Dist. restrs. and SS energy: 6.450 (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: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2952.055462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.055462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.311489 (E_RNA) where: Base-Base interactions energy: -2052.050 where: short stacking energy: -850.701 Base-Backbone interact. energy: -3.978 local terms energy: -898.283263 where: bonds (distance) C4'-P energy: -167.026 bonds (distance) P-C4' energy: -155.896 flat angles C4'-P-C4' energy: -187.949 flat angles P-C4'-P energy: -125.361 tors. eta vs tors. theta energy: -262.052 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2842.206251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.206251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.996353 (E_RNA) where: Base-Base interactions energy: -1959.865 where: short stacking energy: -832.084 Base-Backbone interact. energy: -3.013 local terms energy: -882.118384 where: bonds (distance) C4'-P energy: -169.585 bonds (distance) P-C4' energy: -168.961 flat angles C4'-P-C4' energy: -174.753 flat angles P-C4'-P energy: -126.786 tors. eta vs tors. theta energy: -242.035 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2724.818390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.818390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.452673 (E_RNA) where: Base-Base interactions energy: -1922.146 where: short stacking energy: -800.554 Base-Backbone interact. energy: -3.345 local terms energy: -800.961715 where: bonds (distance) C4'-P energy: -141.059 bonds (distance) P-C4' energy: -141.608 flat angles C4'-P-C4' energy: -178.356 flat angles P-C4'-P energy: -117.172 tors. eta vs tors. theta energy: -222.766 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2586.780470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.780470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.875820 (E_RNA) where: Base-Base interactions energy: -1811.598 where: short stacking energy: -756.682 Base-Backbone interact. energy: 2.702 local terms energy: -779.979399 where: bonds (distance) C4'-P energy: -152.223 bonds (distance) P-C4' energy: -138.192 flat angles C4'-P-C4' energy: -170.137 flat angles P-C4'-P energy: -97.609 tors. eta vs tors. theta energy: -221.819 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2449.110573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.110573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.795662 (E_RNA) where: Base-Base interactions energy: -1679.344 where: short stacking energy: -690.168 Base-Backbone interact. energy: -1.704 local terms energy: -769.748099 where: bonds (distance) C4'-P energy: -141.793 bonds (distance) P-C4' energy: -152.445 flat angles C4'-P-C4' energy: -163.014 flat angles P-C4'-P energy: -105.249 tors. eta vs tors. theta energy: -207.246 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -2233.742281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.742281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.513863 (E_RNA) where: Base-Base interactions energy: -1509.638 where: short stacking energy: -637.352 Base-Backbone interact. energy: -3.962 local terms energy: -721.914403 where: bonds (distance) C4'-P energy: -142.928 bonds (distance) P-C4' energy: -144.360 flat angles C4'-P-C4' energy: -155.839 flat angles P-C4'-P energy: -107.923 tors. eta vs tors. theta energy: -170.864 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -2220.205305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.205305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.142176 (E_RNA) where: Base-Base interactions energy: -1486.968 where: short stacking energy: -618.098 Base-Backbone interact. energy: -3.765 local terms energy: -731.409309 where: bonds (distance) C4'-P energy: -146.240 bonds (distance) P-C4' energy: -139.611 flat angles C4'-P-C4' energy: -164.418 flat angles P-C4'-P energy: -114.259 tors. eta vs tors. theta energy: -166.881 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -2013.655363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.655363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.752387 (E_RNA) where: Base-Base interactions energy: -1394.176 where: short stacking energy: -579.229 Base-Backbone interact. energy: -0.726 local terms energy: -622.850223 where: bonds (distance) C4'-P energy: -143.715 bonds (distance) P-C4' energy: -122.719 flat angles C4'-P-C4' energy: -130.598 flat angles P-C4'-P energy: -77.411 tors. eta vs tors. theta energy: -148.407 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: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1909.100284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.100284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.197085 (E_RNA) where: Base-Base interactions energy: -1264.563 where: short stacking energy: -510.990 Base-Backbone interact. energy: 2.037 local terms energy: -649.671468 where: bonds (distance) C4'-P energy: -141.753 bonds (distance) P-C4' energy: -156.505 flat angles C4'-P-C4' energy: -151.540 flat angles P-C4'-P energy: -77.075 tors. eta vs tors. theta energy: -122.798 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1842.667850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.667850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.188390 (E_RNA) where: Base-Base interactions energy: -1250.367 where: short stacking energy: -526.507 Base-Backbone interact. energy: -0.395 local terms energy: -596.426445 where: bonds (distance) C4'-P energy: -122.276 bonds (distance) P-C4' energy: -126.322 flat angles C4'-P-C4' energy: -131.723 flat angles P-C4'-P energy: -82.400 tors. eta vs tors. theta energy: -133.706 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: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2962.446456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.446456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.030070 (E_RNA) where: Base-Base interactions energy: -2077.960 where: short stacking energy: -857.806 Base-Backbone interact. energy: 1.802 local terms energy: -888.871855 where: bonds (distance) C4'-P energy: -169.356 bonds (distance) P-C4' energy: -172.655 flat angles C4'-P-C4' energy: -177.407 flat angles P-C4'-P energy: -113.909 tors. eta vs tors. theta energy: -255.545 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2821.646905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.646905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.658590 (E_RNA) where: Base-Base interactions energy: -1975.845 where: short stacking energy: -799.659 Base-Backbone interact. energy: -2.632 local terms energy: -846.181145 where: bonds (distance) C4'-P energy: -147.919 bonds (distance) P-C4' energy: -149.694 flat angles C4'-P-C4' energy: -188.103 flat angles P-C4'-P energy: -126.442 tors. eta vs tors. theta energy: -234.024 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2656.227380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.227380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.402810 (E_RNA) where: Base-Base interactions energy: -1822.604 where: short stacking energy: -770.288 Base-Backbone interact. energy: -1.112 local terms energy: -833.686053 where: bonds (distance) C4'-P energy: -141.971 bonds (distance) P-C4' energy: -164.160 flat angles C4'-P-C4' energy: -167.779 flat angles P-C4'-P energy: -124.729 tors. eta vs tors. theta energy: -235.047 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2611.109473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.109473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.961160 (E_RNA) where: Base-Base interactions energy: -1785.933 where: short stacking energy: -735.459 Base-Backbone interact. energy: -1.404 local terms energy: -825.624119 where: bonds (distance) C4'-P energy: -162.354 bonds (distance) P-C4' energy: -155.569 flat angles C4'-P-C4' energy: -179.869 flat angles P-C4'-P energy: -119.853 tors. eta vs tors. theta energy: -207.980 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2422.780496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.780496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.924031 (E_RNA) where: Base-Base interactions energy: -1659.381 where: short stacking energy: -705.620 Base-Backbone interact. energy: 0.178 local terms energy: -765.720788 where: bonds (distance) C4'-P energy: -125.960 bonds (distance) P-C4' energy: -151.559 flat angles C4'-P-C4' energy: -162.557 flat angles P-C4'-P energy: -116.806 tors. eta vs tors. theta energy: -208.840 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -2229.137627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.137627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.131044 (E_RNA) where: Base-Base interactions energy: -1534.240 where: short stacking energy: -637.381 Base-Backbone interact. energy: -2.395 local terms energy: -694.496456 where: bonds (distance) C4'-P energy: -128.089 bonds (distance) P-C4' energy: -129.338 flat angles C4'-P-C4' energy: -162.170 flat angles P-C4'-P energy: -102.256 tors. eta vs tors. theta energy: -172.643 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2207.082965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.082965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.744422 (E_RNA) where: Base-Base interactions energy: -1495.318 where: short stacking energy: -627.115 Base-Backbone interact. energy: 1.263 local terms energy: -715.689779 where: bonds (distance) C4'-P energy: -123.930 bonds (distance) P-C4' energy: -147.171 flat angles C4'-P-C4' energy: -169.938 flat angles P-C4'-P energy: -100.473 tors. eta vs tors. theta energy: -174.177 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -2016.087047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.087047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.155035 (E_RNA) where: Base-Base interactions energy: -1362.839 where: short stacking energy: -565.100 Base-Backbone interact. energy: -1.360 local terms energy: -654.956524 where: bonds (distance) C4'-P energy: -121.534 bonds (distance) P-C4' energy: -141.890 flat angles C4'-P-C4' energy: -158.010 flat angles P-C4'-P energy: -94.038 tors. eta vs tors. theta energy: -139.485 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: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1901.834490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.834490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.116007 (E_RNA) where: Base-Base interactions energy: -1292.676 where: short stacking energy: -548.761 Base-Backbone interact. energy: 0.692 local terms energy: -614.131275 where: bonds (distance) C4'-P energy: -121.263 bonds (distance) P-C4' energy: -133.412 flat angles C4'-P-C4' energy: -131.526 flat angles P-C4'-P energy: -84.247 tors. eta vs tors. theta energy: -143.683 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1844.302779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.302779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.862535 (E_RNA) where: Base-Base interactions energy: -1259.448 where: short stacking energy: -515.177 Base-Backbone interact. energy: 0.602 local terms energy: -588.016033 where: bonds (distance) C4'-P energy: -130.128 bonds (distance) P-C4' energy: -116.749 flat angles C4'-P-C4' energy: -139.710 flat angles P-C4'-P energy: -86.856 tors. eta vs tors. theta energy: -114.573 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2973.189308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.189308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.410506 (E_RNA) where: Base-Base interactions energy: -2098.524 where: short stacking energy: -870.133 Base-Backbone interact. energy: -0.675 local terms energy: -876.211385 where: bonds (distance) C4'-P energy: -146.237 bonds (distance) P-C4' energy: -161.092 flat angles C4'-P-C4' energy: -189.902 flat angles P-C4'-P energy: -123.977 tors. eta vs tors. theta energy: -255.002 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: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2806.310946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.310946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.607579 (E_RNA) where: Base-Base interactions energy: -1948.802 where: short stacking energy: -802.897 Base-Backbone interact. energy: -0.682 local terms energy: -859.123567 where: bonds (distance) C4'-P energy: -162.963 bonds (distance) P-C4' energy: -150.697 flat angles C4'-P-C4' energy: -185.529 flat angles P-C4'-P energy: -120.116 tors. eta vs tors. theta energy: -239.819 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: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2681.492511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.492511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.474925 (E_RNA) where: Base-Base interactions energy: -1849.401 where: short stacking energy: -784.034 Base-Backbone interact. energy: -0.023 local terms energy: -834.050281 where: bonds (distance) C4'-P energy: -144.663 bonds (distance) P-C4' energy: -150.021 flat angles C4'-P-C4' energy: -188.238 flat angles P-C4'-P energy: -118.615 tors. eta vs tors. theta energy: -232.514 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2622.496767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.496767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.442354 (E_RNA) where: Base-Base interactions energy: -1794.580 where: short stacking energy: -767.943 Base-Backbone interact. energy: -5.457 local terms energy: -823.406098 where: bonds (distance) C4'-P energy: -134.752 bonds (distance) P-C4' energy: -151.827 flat angles C4'-P-C4' energy: -172.604 flat angles P-C4'-P energy: -123.767 tors. eta vs tors. theta energy: -240.455 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2448.162752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.162752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.086623 (E_RNA) where: Base-Base interactions energy: -1657.401 where: short stacking energy: -695.586 Base-Backbone interact. energy: 0.422 local terms energy: -793.107937 where: bonds (distance) C4'-P energy: -148.423 bonds (distance) P-C4' energy: -143.876 flat angles C4'-P-C4' energy: -170.253 flat angles P-C4'-P energy: -125.416 tors. eta vs tors. theta energy: -205.140 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: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2276.092531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.092531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.810086 (E_RNA) where: Base-Base interactions energy: -1534.593 where: short stacking energy: -653.285 Base-Backbone interact. energy: -0.537 local terms energy: -742.679735 where: bonds (distance) C4'-P energy: -140.558 bonds (distance) P-C4' energy: -160.834 flat angles C4'-P-C4' energy: -155.876 flat angles P-C4'-P energy: -108.020 tors. eta vs tors. theta energy: -177.392 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -2211.363587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.363587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.541026 (E_RNA) where: Base-Base interactions energy: -1546.574 where: short stacking energy: -666.335 Base-Backbone interact. energy: 3.766 local terms energy: -671.732694 where: bonds (distance) C4'-P energy: -126.542 bonds (distance) P-C4' energy: -122.188 flat angles C4'-P-C4' energy: -156.780 flat angles P-C4'-P energy: -88.958 tors. eta vs tors. theta energy: -177.264 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -2041.398906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.398906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.092492 (E_RNA) where: Base-Base interactions energy: -1388.626 where: short stacking energy: -579.786 Base-Backbone interact. energy: 8.513 local terms energy: -664.979258 where: bonds (distance) C4'-P energy: -129.885 bonds (distance) P-C4' energy: -121.778 flat angles C4'-P-C4' energy: -149.420 flat angles P-C4'-P energy: -108.463 tors. eta vs tors. theta energy: -155.433 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: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1905.664287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.664287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.745613 (E_RNA) where: Base-Base interactions energy: -1263.655 where: short stacking energy: -525.459 Base-Backbone interact. energy: 0.547 local terms energy: -645.637266 where: bonds (distance) C4'-P energy: -122.179 bonds (distance) P-C4' energy: -134.788 flat angles C4'-P-C4' energy: -162.745 flat angles P-C4'-P energy: -97.064 tors. eta vs tors. theta energy: -128.862 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1804.488427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.488427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.015941 (E_RNA) where: Base-Base interactions energy: -1234.384 where: short stacking energy: -512.253 Base-Backbone interact. energy: 1.328 local terms energy: -576.960579 where: bonds (distance) C4'-P energy: -121.736 bonds (distance) P-C4' energy: -114.516 flat angles C4'-P-C4' energy: -140.845 flat angles P-C4'-P energy: -64.188 tors. eta vs tors. theta energy: -135.676 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2930.767334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.767334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.187949 (E_RNA) where: Base-Base interactions energy: -2045.545 where: short stacking energy: -863.059 Base-Backbone interact. energy: -1.258 local terms energy: -886.384992 where: bonds (distance) C4'-P energy: -153.368 bonds (distance) P-C4' energy: -170.109 flat angles C4'-P-C4' energy: -184.452 flat angles P-C4'-P energy: -124.480 tors. eta vs tors. theta energy: -253.976 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2810.471160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.471160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.211905 (E_RNA) where: Base-Base interactions energy: -1954.651 where: short stacking energy: -802.897 Base-Backbone interact. energy: 1.242 local terms energy: -858.802997 where: bonds (distance) C4'-P energy: -144.624 bonds (distance) P-C4' energy: -170.818 flat angles C4'-P-C4' energy: -178.451 flat angles P-C4'-P energy: -125.690 tors. eta vs tors. theta energy: -239.221 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2684.252334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.252334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.643962 (E_RNA) where: Base-Base interactions energy: -1848.972 where: short stacking energy: -825.720 Base-Backbone interact. energy: 1.964 local terms energy: -838.635693 where: bonds (distance) C4'-P energy: -151.101 bonds (distance) P-C4' energy: -145.960 flat angles C4'-P-C4' energy: -190.746 flat angles P-C4'-P energy: -106.456 tors. eta vs tors. theta energy: -244.372 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2582.899936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.899936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.697336 (E_RNA) where: Base-Base interactions energy: -1780.808 where: short stacking energy: -708.967 Base-Backbone interact. energy: -0.717 local terms energy: -803.172179 where: bonds (distance) C4'-P energy: -142.221 bonds (distance) P-C4' energy: -160.407 flat angles C4'-P-C4' energy: -170.682 flat angles P-C4'-P energy: -127.110 tors. eta vs tors. theta energy: -202.753 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -2441.295096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.295096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.116207 (E_RNA) where: Base-Base interactions energy: -1686.980 where: short stacking energy: -714.191 Base-Backbone interact. energy: -5.265 local terms energy: -750.870875 where: bonds (distance) C4'-P energy: -136.065 bonds (distance) P-C4' energy: -143.217 flat angles C4'-P-C4' energy: -166.437 flat angles P-C4'-P energy: -103.204 tors. eta vs tors. theta energy: -201.947 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2283.756312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.756312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.461663 (E_RNA) where: Base-Base interactions energy: -1563.080 where: short stacking energy: -661.953 Base-Backbone interact. energy: -2.555 local terms energy: -719.826827 where: bonds (distance) C4'-P energy: -117.220 bonds (distance) P-C4' energy: -154.585 flat angles C4'-P-C4' energy: -145.426 flat angles P-C4'-P energy: -103.260 tors. eta vs tors. theta energy: -199.337 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -2234.236927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.236927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.629636 (E_RNA) where: Base-Base interactions energy: -1532.267 where: short stacking energy: -640.147 Base-Backbone interact. energy: 3.134 local terms energy: -707.496466 where: bonds (distance) C4'-P energy: -139.013 bonds (distance) P-C4' energy: -140.049 flat angles C4'-P-C4' energy: -156.466 flat angles P-C4'-P energy: -87.013 tors. eta vs tors. theta energy: -184.955 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -2053.623812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.623812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.916652 (E_RNA) where: Base-Base interactions energy: -1427.891 where: short stacking energy: -599.347 Base-Backbone interact. energy: -1.862 local terms energy: -634.163814 where: bonds (distance) C4'-P energy: -125.056 bonds (distance) P-C4' energy: -123.147 flat angles C4'-P-C4' energy: -140.462 flat angles P-C4'-P energy: -81.213 tors. eta vs tors. theta energy: -164.286 Dist. restrs. and SS energy: 10.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1872.474157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.474157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.116863 (E_RNA) where: Base-Base interactions energy: -1270.106 where: short stacking energy: -546.702 Base-Backbone interact. energy: -2.387 local terms energy: -607.623282 where: bonds (distance) C4'-P energy: -123.148 bonds (distance) P-C4' energy: -128.112 flat angles C4'-P-C4' energy: -139.218 flat angles P-C4'-P energy: -76.469 tors. eta vs tors. theta energy: -140.676 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1834.246314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.246314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.480641 (E_RNA) where: Base-Base interactions energy: -1259.691 where: short stacking energy: -533.538 Base-Backbone interact. energy: 5.462 local terms energy: -585.251773 where: bonds (distance) C4'-P energy: -108.433 bonds (distance) P-C4' energy: -136.664 flat angles C4'-P-C4' energy: -128.035 flat angles P-C4'-P energy: -85.657 tors. eta vs tors. theta energy: -126.463 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2950.245729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.245729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.819536 (E_RNA) where: Base-Base interactions energy: -2069.397 where: short stacking energy: -872.694 Base-Backbone interact. energy: -1.493 local terms energy: -880.929098 where: bonds (distance) C4'-P energy: -160.215 bonds (distance) P-C4' energy: -163.952 flat angles C4'-P-C4' energy: -181.556 flat angles P-C4'-P energy: -122.826 tors. eta vs tors. theta energy: -252.380 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2818.924590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.924590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.883170 (E_RNA) where: Base-Base interactions energy: -1955.919 where: short stacking energy: -842.823 Base-Backbone interact. energy: -3.683 local terms energy: -861.281469 where: bonds (distance) C4'-P energy: -164.918 bonds (distance) P-C4' energy: -146.430 flat angles C4'-P-C4' energy: -182.552 flat angles P-C4'-P energy: -126.342 tors. eta vs tors. theta energy: -241.039 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2651.607564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.607564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.748553 (E_RNA) where: Base-Base interactions energy: -1836.104 where: short stacking energy: -777.741 Base-Backbone interact. energy: -3.006 local terms energy: -813.638337 where: bonds (distance) C4'-P energy: -138.564 bonds (distance) P-C4' energy: -149.185 flat angles C4'-P-C4' energy: -185.012 flat angles P-C4'-P energy: -115.903 tors. eta vs tors. theta energy: -224.975 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2563.732850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.732850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.028513 (E_RNA) where: Base-Base interactions energy: -1756.375 where: short stacking energy: -739.637 Base-Backbone interact. energy: 0.252 local terms energy: -809.905502 where: bonds (distance) C4'-P energy: -144.129 bonds (distance) P-C4' energy: -153.639 flat angles C4'-P-C4' energy: -181.506 flat angles P-C4'-P energy: -119.057 tors. eta vs tors. theta energy: -211.575 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2392.047227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.047227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.665012 (E_RNA) where: Base-Base interactions energy: -1641.062 where: short stacking energy: -698.321 Base-Backbone interact. energy: -2.240 local terms energy: -752.362656 where: bonds (distance) C4'-P energy: -139.860 bonds (distance) P-C4' energy: -142.349 flat angles C4'-P-C4' energy: -167.135 flat angles P-C4'-P energy: -99.053 tors. eta vs tors. theta energy: -203.965 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2344.078895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.078895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.345824 (E_RNA) where: Base-Base interactions energy: -1593.753 where: short stacking energy: -690.415 Base-Backbone interact. energy: -3.042 local terms energy: -749.551423 where: bonds (distance) C4'-P energy: -138.984 bonds (distance) P-C4' energy: -151.267 flat angles C4'-P-C4' energy: -163.740 flat angles P-C4'-P energy: -103.190 tors. eta vs tors. theta energy: -192.370 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -2172.334449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.334449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.799695 (E_RNA) where: Base-Base interactions energy: -1464.445 where: short stacking energy: -616.312 Base-Backbone interact. energy: -1.583 local terms energy: -707.771195 where: bonds (distance) C4'-P energy: -133.898 bonds (distance) P-C4' energy: -136.996 flat angles C4'-P-C4' energy: -163.652 flat angles P-C4'-P energy: -93.730 tors. eta vs tors. theta energy: -179.494 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -2032.266744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.266744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.021962 (E_RNA) where: Base-Base interactions energy: -1382.658 where: short stacking energy: -603.063 Base-Backbone interact. energy: -0.289 local terms energy: -651.074388 where: bonds (distance) C4'-P energy: -125.695 bonds (distance) P-C4' energy: -129.811 flat angles C4'-P-C4' energy: -149.890 flat angles P-C4'-P energy: -87.963 tors. eta vs tors. theta energy: -157.715 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1882.962561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.962561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.034860 (E_RNA) where: Base-Base interactions energy: -1293.073 where: short stacking energy: -531.069 Base-Backbone interact. energy: -1.698 local terms energy: -591.263731 where: bonds (distance) C4'-P energy: -122.871 bonds (distance) P-C4' energy: -128.347 flat angles C4'-P-C4' energy: -137.641 flat angles P-C4'-P energy: -91.519 tors. eta vs tors. theta energy: -110.885 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1868.008272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.008272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.850087 (E_RNA) where: Base-Base interactions energy: -1264.287 where: short stacking energy: -524.694 Base-Backbone interact. energy: 2.010 local terms energy: -613.572753 where: bonds (distance) C4'-P energy: -135.478 bonds (distance) P-C4' energy: -116.049 flat angles C4'-P-C4' energy: -136.768 flat angles P-C4'-P energy: -94.803 tors. eta vs tors. theta energy: -130.475 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2926.765277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.765277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.714031 (E_RNA) where: Base-Base interactions energy: -2038.184 where: short stacking energy: -861.801 Base-Backbone interact. energy: -4.231 local terms energy: -886.298606 where: bonds (distance) C4'-P energy: -160.310 bonds (distance) P-C4' energy: -158.602 flat angles C4'-P-C4' energy: -190.623 flat angles P-C4'-P energy: -126.131 tors. eta vs tors. theta energy: -250.632 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2828.508828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.508828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.580299 (E_RNA) where: Base-Base interactions energy: -1979.745 where: short stacking energy: -819.827 Base-Backbone interact. energy: -4.548 local terms energy: -847.287235 where: bonds (distance) C4'-P energy: -151.971 bonds (distance) P-C4' energy: -153.861 flat angles C4'-P-C4' energy: -184.995 flat angles P-C4'-P energy: -116.717 tors. eta vs tors. theta energy: -239.744 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2719.941865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.941865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.636777 (E_RNA) where: Base-Base interactions energy: -1894.273 where: short stacking energy: -800.364 Base-Backbone interact. energy: -2.731 local terms energy: -824.632245 where: bonds (distance) C4'-P energy: -139.963 bonds (distance) P-C4' energy: -154.732 flat angles C4'-P-C4' energy: -172.562 flat angles P-C4'-P energy: -119.637 tors. eta vs tors. theta energy: -237.738 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2532.828720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.828720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.913670 (E_RNA) where: Base-Base interactions energy: -1726.234 where: short stacking energy: -714.697 Base-Backbone interact. energy: 2.836 local terms energy: -812.516195 where: bonds (distance) C4'-P energy: -144.580 bonds (distance) P-C4' energy: -161.846 flat angles C4'-P-C4' energy: -159.224 flat angles P-C4'-P energy: -133.958 tors. eta vs tors. theta energy: -212.908 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: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2419.779321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.779321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.729165 (E_RNA) where: Base-Base interactions energy: -1634.848 where: short stacking energy: -700.045 Base-Backbone interact. energy: -0.893 local terms energy: -785.987383 where: bonds (distance) C4'-P energy: -144.066 bonds (distance) P-C4' energy: -141.763 flat angles C4'-P-C4' energy: -169.428 flat angles P-C4'-P energy: -126.843 tors. eta vs tors. theta energy: -203.887 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2328.536075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.536075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.934683 (E_RNA) where: Base-Base interactions energy: -1598.349 where: short stacking energy: -660.966 Base-Backbone interact. energy: -3.247 local terms energy: -728.338902 where: bonds (distance) C4'-P energy: -131.638 bonds (distance) P-C4' energy: -139.377 flat angles C4'-P-C4' energy: -164.534 flat angles P-C4'-P energy: -104.372 tors. eta vs tors. theta energy: -188.419 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2213.851503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.851503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.669166 (E_RNA) where: Base-Base interactions energy: -1497.759 where: short stacking energy: -646.740 Base-Backbone interact. energy: -0.182 local terms energy: -717.728375 where: bonds (distance) C4'-P energy: -141.210 bonds (distance) P-C4' energy: -146.047 flat angles C4'-P-C4' energy: -148.754 flat angles P-C4'-P energy: -99.927 tors. eta vs tors. theta energy: -181.790 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -2072.414963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.414963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.988558 (E_RNA) where: Base-Base interactions energy: -1403.881 where: short stacking energy: -627.632 Base-Backbone interact. energy: -0.900 local terms energy: -670.207640 where: bonds (distance) C4'-P energy: -129.308 bonds (distance) P-C4' energy: -140.970 flat angles C4'-P-C4' energy: -137.641 flat angles P-C4'-P energy: -91.319 tors. eta vs tors. theta energy: -170.970 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1871.823472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.823472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.427208 (E_RNA) where: Base-Base interactions energy: -1262.458 where: short stacking energy: -521.925 Base-Backbone interact. energy: -2.474 local terms energy: -609.494810 where: bonds (distance) C4'-P energy: -131.525 bonds (distance) P-C4' energy: -129.291 flat angles C4'-P-C4' energy: -132.798 flat angles P-C4'-P energy: -98.510 tors. eta vs tors. theta energy: -117.371 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1785.979125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.979125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.143490 (E_RNA) where: Base-Base interactions energy: -1210.563 where: short stacking energy: -517.638 Base-Backbone interact. energy: 0.420 local terms energy: -585.000801 where: bonds (distance) C4'-P energy: -143.069 bonds (distance) P-C4' energy: -126.158 flat angles C4'-P-C4' energy: -125.638 flat angles P-C4'-P energy: -74.302 tors. eta vs tors. theta energy: -115.834 Dist. restrs. and SS energy: 9.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2935.045203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.045203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.038356 (E_RNA) where: Base-Base interactions energy: -2054.231 where: short stacking energy: -844.335 Base-Backbone interact. energy: -4.278 local terms energy: -878.528745 where: bonds (distance) C4'-P energy: -172.172 bonds (distance) P-C4' energy: -156.288 flat angles C4'-P-C4' energy: -177.431 flat angles P-C4'-P energy: -118.656 tors. eta vs tors. theta energy: -253.981 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2759.724834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.724834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.027790 (E_RNA) where: Base-Base interactions energy: -1898.509 where: short stacking energy: -769.625 Base-Backbone interact. energy: -5.070 local terms energy: -859.449149 where: bonds (distance) C4'-P energy: -160.273 bonds (distance) P-C4' energy: -165.842 flat angles C4'-P-C4' energy: -175.015 flat angles P-C4'-P energy: -133.258 tors. eta vs tors. theta energy: -225.061 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: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2687.462164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.462164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.380138 (E_RNA) where: Base-Base interactions energy: -1883.726 where: short stacking energy: -790.644 Base-Backbone interact. energy: -2.674 local terms energy: -803.980237 where: bonds (distance) C4'-P energy: -122.066 bonds (distance) P-C4' energy: -150.327 flat angles C4'-P-C4' energy: -171.477 flat angles P-C4'-P energy: -121.378 tors. eta vs tors. theta energy: -238.732 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2525.781228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.781228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.780359 (E_RNA) where: Base-Base interactions energy: -1706.061 where: short stacking energy: -722.422 Base-Backbone interact. energy: 1.163 local terms energy: -821.882706 where: bonds (distance) C4'-P energy: -164.360 bonds (distance) P-C4' energy: -176.635 flat angles C4'-P-C4' energy: -160.289 flat angles P-C4'-P energy: -109.326 tors. eta vs tors. theta energy: -211.272 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2484.140573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.140573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.643834 (E_RNA) where: Base-Base interactions energy: -1683.810 where: short stacking energy: -726.934 Base-Backbone interact. energy: 2.912 local terms energy: -805.746033 where: bonds (distance) C4'-P energy: -156.227 bonds (distance) P-C4' energy: -156.545 flat angles C4'-P-C4' energy: -171.037 flat angles P-C4'-P energy: -103.714 tors. eta vs tors. theta energy: -218.223 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: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -2281.614501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.614501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.997426 (E_RNA) where: Base-Base interactions energy: -1556.347 where: short stacking energy: -632.854 Base-Backbone interact. energy: 4.826 local terms energy: -732.476632 where: bonds (distance) C4'-P energy: -137.378 bonds (distance) P-C4' energy: -155.506 flat angles C4'-P-C4' energy: -153.534 flat angles P-C4'-P energy: -110.936 tors. eta vs tors. theta energy: -175.123 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: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -2186.837865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.837865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.526974 (E_RNA) where: Base-Base interactions energy: -1493.676 where: short stacking energy: -636.097 Base-Backbone interact. energy: -0.743 local terms energy: -695.107583 where: bonds (distance) C4'-P energy: -113.186 bonds (distance) P-C4' energy: -134.762 flat angles C4'-P-C4' energy: -167.320 flat angles P-C4'-P energy: -100.338 tors. eta vs tors. theta energy: -179.501 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: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1969.126993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.126993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.027346 (E_RNA) where: Base-Base interactions energy: -1330.817 where: short stacking energy: -543.342 Base-Backbone interact. energy: 0.643 local terms energy: -640.853363 where: bonds (distance) C4'-P energy: -116.152 bonds (distance) P-C4' energy: -139.279 flat angles C4'-P-C4' energy: -129.820 flat angles P-C4'-P energy: -99.940 tors. eta vs tors. theta energy: -155.662 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1918.631412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.631412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.373705 (E_RNA) where: Base-Base interactions energy: -1337.519 where: short stacking energy: -566.325 Base-Backbone interact. energy: 10.195 local terms energy: -594.049436 where: bonds (distance) C4'-P energy: -117.561 bonds (distance) P-C4' energy: -118.260 flat angles C4'-P-C4' energy: -147.710 flat angles P-C4'-P energy: -73.345 tors. eta vs tors. theta energy: -137.173 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: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1859.774748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.774748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.487028 (E_RNA) where: Base-Base interactions energy: -1282.542 where: short stacking energy: -529.135 Base-Backbone interact. energy: 2.167 local terms energy: -585.112482 where: bonds (distance) C4'-P energy: -105.510 bonds (distance) P-C4' energy: -149.165 flat angles C4'-P-C4' energy: -111.581 flat angles P-C4'-P energy: -84.750 tors. eta vs tors. theta energy: -134.106 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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2948.763172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.763172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.781879 (E_RNA) where: Base-Base interactions energy: -2037.316 where: short stacking energy: -847.873 Base-Backbone interact. energy: -7.691 local terms energy: -905.774438 where: bonds (distance) C4'-P energy: -158.915 bonds (distance) P-C4' energy: -169.888 flat angles C4'-P-C4' energy: -185.908 flat angles P-C4'-P energy: -139.317 tors. eta vs tors. theta energy: -251.745 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2820.337487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.337487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.728600 (E_RNA) where: Base-Base interactions energy: -1926.654 where: short stacking energy: -819.191 Base-Backbone interact. energy: -5.824 local terms energy: -890.250214 where: bonds (distance) C4'-P energy: -155.105 bonds (distance) P-C4' energy: -161.810 flat angles C4'-P-C4' energy: -195.253 flat angles P-C4'-P energy: -139.865 tors. eta vs tors. theta energy: -238.217 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: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2683.726654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.726654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.644183 (E_RNA) where: Base-Base interactions energy: -1857.523 where: short stacking energy: -784.256 Base-Backbone interact. energy: 0.117 local terms energy: -829.238551 where: bonds (distance) C4'-P energy: -143.125 bonds (distance) P-C4' energy: -165.968 flat angles C4'-P-C4' energy: -193.190 flat angles P-C4'-P energy: -107.648 tors. eta vs tors. theta energy: -219.307 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2479.998426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.998426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.445358 (E_RNA) where: Base-Base interactions energy: -1701.116 where: short stacking energy: -722.477 Base-Backbone interact. energy: 2.273 local terms energy: -782.603222 where: bonds (distance) C4'-P energy: -153.558 bonds (distance) P-C4' energy: -148.683 flat angles C4'-P-C4' energy: -166.871 flat angles P-C4'-P energy: -114.919 tors. eta vs tors. theta energy: -198.572 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2470.174417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.174417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.677414 (E_RNA) where: Base-Base interactions energy: -1699.834 where: short stacking energy: -711.834 Base-Backbone interact. energy: -2.503 local terms energy: -769.341060 where: bonds (distance) C4'-P energy: -130.684 bonds (distance) P-C4' energy: -149.578 flat angles C4'-P-C4' energy: -175.167 flat angles P-C4'-P energy: -110.297 tors. eta vs tors. theta energy: -203.614 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -2282.801306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.801306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.120619 (E_RNA) where: Base-Base interactions energy: -1561.933 where: short stacking energy: -671.042 Base-Backbone interact. energy: 3.219 local terms energy: -726.406552 where: bonds (distance) C4'-P energy: -128.457 bonds (distance) P-C4' energy: -144.751 flat angles C4'-P-C4' energy: -163.952 flat angles P-C4'-P energy: -111.277 tors. eta vs tors. theta energy: -177.969 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2254.841581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.841581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.334990 (E_RNA) where: Base-Base interactions energy: -1553.402 where: short stacking energy: -661.586 Base-Backbone interact. energy: -3.508 local terms energy: -700.424688 where: bonds (distance) C4'-P energy: -124.485 bonds (distance) P-C4' energy: -139.338 flat angles C4'-P-C4' energy: -160.886 flat angles P-C4'-P energy: -85.345 tors. eta vs tors. theta energy: -190.372 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -2027.461758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.461758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.546129 (E_RNA) where: Base-Base interactions energy: -1351.092 where: short stacking energy: -573.017 Base-Backbone interact. energy: 0.650 local terms energy: -679.103232 where: bonds (distance) C4'-P energy: -125.839 bonds (distance) P-C4' energy: -146.796 flat angles C4'-P-C4' energy: -161.705 flat angles P-C4'-P energy: -101.114 tors. eta vs tors. theta energy: -143.651 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1930.714014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.714014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.329571 (E_RNA) where: Base-Base interactions energy: -1306.994 where: short stacking energy: -560.443 Base-Backbone interact. energy: -2.458 local terms energy: -624.877002 where: bonds (distance) C4'-P energy: -94.494 bonds (distance) P-C4' energy: -141.166 flat angles C4'-P-C4' energy: -144.131 flat angles P-C4'-P energy: -102.462 tors. eta vs tors. theta energy: -142.624 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: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1873.678921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.678921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.929365 (E_RNA) where: Base-Base interactions energy: -1304.342 where: short stacking energy: -555.778 Base-Backbone interact. energy: 2.421 local terms energy: -575.009013 where: bonds (distance) C4'-P energy: -132.855 bonds (distance) P-C4' energy: -118.746 flat angles C4'-P-C4' energy: -128.199 flat angles P-C4'-P energy: -63.927 tors. eta vs tors. theta energy: -131.282 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: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2938.525870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.525870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.296341 (E_RNA) where: Base-Base interactions energy: -2059.367 where: short stacking energy: -832.175 Base-Backbone interact. energy: 0.676 local terms energy: -881.604707 where: bonds (distance) C4'-P energy: -157.339 bonds (distance) P-C4' energy: -153.836 flat angles C4'-P-C4' energy: -183.011 flat angles P-C4'-P energy: -129.481 tors. eta vs tors. theta energy: -257.937 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2800.618540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.618540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.000359 (E_RNA) where: Base-Base interactions energy: -1941.215 where: short stacking energy: -810.251 Base-Backbone interact. energy: -4.986 local terms energy: -856.799627 where: bonds (distance) C4'-P energy: -151.990 bonds (distance) P-C4' energy: -167.425 flat angles C4'-P-C4' energy: -182.630 flat angles P-C4'-P energy: -116.809 tors. eta vs tors. theta energy: -237.947 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2755.563079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.563079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.597972 (E_RNA) where: Base-Base interactions energy: -1892.240 where: short stacking energy: -790.028 Base-Backbone interact. energy: -3.280 local terms energy: -862.078316 where: bonds (distance) C4'-P energy: -174.561 bonds (distance) P-C4' energy: -158.003 flat angles C4'-P-C4' energy: -177.746 flat angles P-C4'-P energy: -114.324 tors. eta vs tors. theta energy: -237.444 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2535.347327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.347327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.717251 (E_RNA) where: Base-Base interactions energy: -1752.660 where: short stacking energy: -747.370 Base-Backbone interact. energy: 0.160 local terms energy: -784.217988 where: bonds (distance) C4'-P energy: -131.975 bonds (distance) P-C4' energy: -153.844 flat angles C4'-P-C4' energy: -182.349 flat angles P-C4'-P energy: -110.777 tors. eta vs tors. theta energy: -205.272 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -2432.724180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.724180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.848865 (E_RNA) where: Base-Base interactions energy: -1690.170 where: short stacking energy: -721.119 Base-Backbone interact. energy: -1.421 local terms energy: -743.257931 where: bonds (distance) C4'-P energy: -154.062 bonds (distance) P-C4' energy: -124.587 flat angles C4'-P-C4' energy: -158.460 flat angles P-C4'-P energy: -107.985 tors. eta vs tors. theta energy: -198.164 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -2251.860821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.860821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.017432 (E_RNA) where: Base-Base interactions energy: -1544.038 where: short stacking energy: -632.470 Base-Backbone interact. energy: -0.924 local terms energy: -708.055641 where: bonds (distance) C4'-P energy: -134.891 bonds (distance) P-C4' energy: -135.491 flat angles C4'-P-C4' energy: -152.807 flat angles P-C4'-P energy: -106.969 tors. eta vs tors. theta energy: -177.899 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -2231.197449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.197449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.905373 (E_RNA) where: Base-Base interactions energy: -1535.622 where: short stacking energy: -645.894 Base-Backbone interact. energy: -0.320 local terms energy: -697.963515 where: bonds (distance) C4'-P energy: -120.569 bonds (distance) P-C4' energy: -139.084 flat angles C4'-P-C4' energy: -152.136 flat angles P-C4'-P energy: -108.217 tors. eta vs tors. theta energy: -177.957 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -2048.330450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.330450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.649621 (E_RNA) where: Base-Base interactions energy: -1379.777 where: short stacking energy: -586.954 Base-Backbone interact. energy: -1.184 local terms energy: -669.688651 where: bonds (distance) C4'-P energy: -137.148 bonds (distance) P-C4' energy: -153.478 flat angles C4'-P-C4' energy: -139.300 flat angles P-C4'-P energy: -74.707 tors. eta vs tors. theta energy: -165.056 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1904.056374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.056374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.638373 (E_RNA) where: Base-Base interactions energy: -1300.751 where: short stacking energy: -529.181 Base-Backbone interact. energy: 2.603 local terms energy: -609.490805 where: bonds (distance) C4'-P energy: -123.009 bonds (distance) P-C4' energy: -134.075 flat angles C4'-P-C4' energy: -143.072 flat angles P-C4'-P energy: -87.193 tors. eta vs tors. theta energy: -122.141 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1824.059790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.059790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.422870 (E_RNA) where: Base-Base interactions energy: -1260.700 where: short stacking energy: -537.879 Base-Backbone interact. energy: 0.950 local terms energy: -567.672601 where: bonds (distance) C4'-P energy: -117.171 bonds (distance) P-C4' energy: -101.776 flat angles C4'-P-C4' energy: -129.698 flat angles P-C4'-P energy: -94.430 tors. eta vs tors. theta energy: -124.598 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2928.562696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.562696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.208097 (E_RNA) where: Base-Base interactions energy: -2031.470 where: short stacking energy: -849.901 Base-Backbone interact. energy: 7.900 local terms energy: -907.638439 where: bonds (distance) C4'-P energy: -158.459 bonds (distance) P-C4' energy: -162.508 flat angles C4'-P-C4' energy: -192.661 flat angles P-C4'-P energy: -126.789 tors. eta vs tors. theta energy: -267.220 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2816.089815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.089815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.430033 (E_RNA) where: Base-Base interactions energy: -1943.212 where: short stacking energy: -835.086 Base-Backbone interact. energy: -2.897 local terms energy: -872.320369 where: bonds (distance) C4'-P energy: -170.117 bonds (distance) P-C4' energy: -152.627 flat angles C4'-P-C4' energy: -190.271 flat angles P-C4'-P energy: -122.423 tors. eta vs tors. theta energy: -236.882 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2693.883513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.883513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.405603 (E_RNA) where: Base-Base interactions energy: -1861.537 where: short stacking energy: -788.434 Base-Backbone interact. energy: -1.749 local terms energy: -832.119382 where: bonds (distance) C4'-P energy: -158.927 bonds (distance) P-C4' energy: -147.489 flat angles C4'-P-C4' energy: -184.855 flat angles P-C4'-P energy: -118.578 tors. eta vs tors. theta energy: -222.270 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: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2495.582279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.582279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.117325 (E_RNA) where: Base-Base interactions energy: -1729.591 where: short stacking energy: -738.688 Base-Backbone interact. energy: 2.933 local terms energy: -770.459756 where: bonds (distance) C4'-P energy: -160.041 bonds (distance) P-C4' energy: -132.341 flat angles C4'-P-C4' energy: -159.938 flat angles P-C4'-P energy: -100.822 tors. eta vs tors. theta energy: -217.317 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2460.407706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.407706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.243461 (E_RNA) where: Base-Base interactions energy: -1697.714 where: short stacking energy: -723.336 Base-Backbone interact. energy: 9.597 local terms energy: -774.126452 where: bonds (distance) C4'-P energy: -127.327 bonds (distance) P-C4' energy: -146.089 flat angles C4'-P-C4' energy: -181.970 flat angles P-C4'-P energy: -112.241 tors. eta vs tors. theta energy: -206.499 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2307.208401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.208401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.139998 (E_RNA) where: Base-Base interactions energy: -1590.825 where: short stacking energy: -677.310 Base-Backbone interact. energy: -4.539 local terms energy: -713.776232 where: bonds (distance) C4'-P energy: -120.823 bonds (distance) P-C4' energy: -140.765 flat angles C4'-P-C4' energy: -157.865 flat angles P-C4'-P energy: -108.312 tors. eta vs tors. theta energy: -186.012 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -2226.507660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.507660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.169766 (E_RNA) where: Base-Base interactions energy: -1522.672 where: short stacking energy: -645.734 Base-Backbone interact. energy: 3.653 local terms energy: -709.150918 where: bonds (distance) C4'-P energy: -136.034 bonds (distance) P-C4' energy: -141.043 flat angles C4'-P-C4' energy: -154.314 flat angles P-C4'-P energy: -102.690 tors. eta vs tors. theta energy: -175.070 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -2041.333370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.333370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.410086 (E_RNA) where: Base-Base interactions energy: -1399.150 where: short stacking energy: -606.927 Base-Backbone interact. energy: 1.640 local terms energy: -645.899694 where: bonds (distance) C4'-P energy: -119.088 bonds (distance) P-C4' energy: -132.328 flat angles C4'-P-C4' energy: -143.621 flat angles P-C4'-P energy: -84.927 tors. eta vs tors. theta energy: -165.936 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: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1881.300754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.300754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.103499 (E_RNA) where: Base-Base interactions energy: -1258.070 where: short stacking energy: -507.427 Base-Backbone interact. energy: -5.023 local terms energy: -622.010846 where: bonds (distance) C4'-P energy: -119.230 bonds (distance) P-C4' energy: -153.070 flat angles C4'-P-C4' energy: -128.818 flat angles P-C4'-P energy: -100.419 tors. eta vs tors. theta energy: -120.473 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1841.233262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.233262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.457962 (E_RNA) where: Base-Base interactions energy: -1271.693 where: short stacking energy: -536.684 Base-Backbone interact. energy: 1.324 local terms energy: -575.088116 where: bonds (distance) C4'-P energy: -111.739 bonds (distance) P-C4' energy: -124.417 flat angles C4'-P-C4' energy: -132.069 flat angles P-C4'-P energy: -81.050 tors. eta vs tors. theta energy: -125.813 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: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2949.685617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.685617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.209231 (E_RNA) where: Base-Base interactions energy: -2039.684 where: short stacking energy: -855.517 Base-Backbone interact. energy: -3.849 local terms energy: -908.676579 where: bonds (distance) C4'-P energy: -160.122 bonds (distance) P-C4' energy: -166.931 flat angles C4'-P-C4' energy: -193.775 flat angles P-C4'-P energy: -126.675 tors. eta vs tors. theta energy: -261.173 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2802.183709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.183709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.209412 (E_RNA) where: Base-Base interactions energy: -1957.314 where: short stacking energy: -792.495 Base-Backbone interact. energy: -2.218 local terms energy: -847.677923 where: bonds (distance) C4'-P energy: -145.149 bonds (distance) P-C4' energy: -156.588 flat angles C4'-P-C4' energy: -179.502 flat angles P-C4'-P energy: -125.440 tors. eta vs tors. theta energy: -240.999 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2701.173698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.173698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.623775 (E_RNA) where: Base-Base interactions energy: -1886.965 where: short stacking energy: -797.454 Base-Backbone interact. energy: -4.318 local terms energy: -811.340562 where: bonds (distance) C4'-P energy: -141.863 bonds (distance) P-C4' energy: -156.312 flat angles C4'-P-C4' energy: -160.553 flat angles P-C4'-P energy: -121.947 tors. eta vs tors. theta energy: -230.666 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2499.734106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.734106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.127931 (E_RNA) where: Base-Base interactions energy: -1701.294 where: short stacking energy: -745.195 Base-Backbone interact. energy: -2.981 local terms energy: -796.853467 where: bonds (distance) C4'-P energy: -150.142 bonds (distance) P-C4' energy: -151.689 flat angles C4'-P-C4' energy: -175.251 flat angles P-C4'-P energy: -112.373 tors. eta vs tors. theta energy: -207.398 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2448.180238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.180238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.326191 (E_RNA) where: Base-Base interactions energy: -1692.065 where: short stacking energy: -711.235 Base-Backbone interact. energy: 2.351 local terms energy: -762.612558 where: bonds (distance) C4'-P energy: -147.121 bonds (distance) P-C4' energy: -143.687 flat angles C4'-P-C4' energy: -178.323 flat angles P-C4'-P energy: -95.273 tors. eta vs tors. theta energy: -198.209 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: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -2303.229606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.229606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.467022 (E_RNA) where: Base-Base interactions energy: -1609.749 where: short stacking energy: -673.162 Base-Backbone interact. energy: -2.964 local terms energy: -692.754017 where: bonds (distance) C4'-P energy: -137.830 bonds (distance) P-C4' energy: -138.720 flat angles C4'-P-C4' energy: -133.950 flat angles P-C4'-P energy: -95.736 tors. eta vs tors. theta energy: -186.518 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: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -2209.085161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.085161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.638040 (E_RNA) where: Base-Base interactions energy: -1498.826 where: short stacking energy: -625.280 Base-Backbone interact. energy: -0.304 local terms energy: -713.507425 where: bonds (distance) C4'-P energy: -133.482 bonds (distance) P-C4' energy: -150.268 flat angles C4'-P-C4' energy: -169.148 flat angles P-C4'-P energy: -98.473 tors. eta vs tors. theta energy: -162.137 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: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1980.487582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.487582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.895279 (E_RNA) where: Base-Base interactions energy: -1371.105 where: short stacking energy: -592.649 Base-Backbone interact. energy: 1.198 local terms energy: -614.988109 where: bonds (distance) C4'-P energy: -137.715 bonds (distance) P-C4' energy: -126.294 flat angles C4'-P-C4' energy: -135.023 flat angles P-C4'-P energy: -71.645 tors. eta vs tors. theta energy: -144.311 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1924.242642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.242642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.458259 (E_RNA) where: Base-Base interactions energy: -1308.492 where: short stacking energy: -549.907 Base-Backbone interact. energy: 0.072 local terms energy: -620.038722 where: bonds (distance) C4'-P energy: -128.291 bonds (distance) P-C4' energy: -132.792 flat angles C4'-P-C4' energy: -137.640 flat angles P-C4'-P energy: -85.559 tors. eta vs tors. theta energy: -135.757 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1881.267183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.267183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.482953 (E_RNA) where: Base-Base interactions energy: -1280.929 where: short stacking energy: -542.655 Base-Backbone interact. energy: -0.127 local terms energy: -605.426175 where: bonds (distance) C4'-P energy: -127.755 bonds (distance) P-C4' energy: -139.546 flat angles C4'-P-C4' energy: -131.182 flat angles P-C4'-P energy: -78.055 tors. eta vs tors. theta energy: -128.888 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: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2960.420424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.420424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.151960 (E_RNA) where: Base-Base interactions energy: -2056.790 where: short stacking energy: -868.861 Base-Backbone interact. energy: -3.551 local terms energy: -902.811190 where: bonds (distance) C4'-P energy: -164.557 bonds (distance) P-C4' energy: -159.597 flat angles C4'-P-C4' energy: -189.588 flat angles P-C4'-P energy: -130.554 tors. eta vs tors. theta energy: -258.515 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2784.428850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.428850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.446249 (E_RNA) where: Base-Base interactions energy: -1914.759 where: short stacking energy: -787.604 Base-Backbone interact. energy: -4.470 local terms energy: -866.216975 where: bonds (distance) C4'-P energy: -169.567 bonds (distance) P-C4' energy: -153.486 flat angles C4'-P-C4' energy: -179.244 flat angles P-C4'-P energy: -131.452 tors. eta vs tors. theta energy: -232.468 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2718.301484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.301484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.464690 (E_RNA) where: Base-Base interactions energy: -1897.797 where: short stacking energy: -797.779 Base-Backbone interact. energy: 2.264 local terms energy: -823.931297 where: bonds (distance) C4'-P energy: -143.220 bonds (distance) P-C4' energy: -141.001 flat angles C4'-P-C4' energy: -182.085 flat angles P-C4'-P energy: -121.643 tors. eta vs tors. theta energy: -235.983 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2538.823830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.823830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.585119 (E_RNA) where: Base-Base interactions energy: -1745.449 where: short stacking energy: -731.759 Base-Backbone interact. energy: -2.920 local terms energy: -792.216063 where: bonds (distance) C4'-P energy: -140.843 bonds (distance) P-C4' energy: -134.045 flat angles C4'-P-C4' energy: -179.471 flat angles P-C4'-P energy: -116.880 tors. eta vs tors. theta energy: -220.978 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2482.815279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.815279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.325826 (E_RNA) where: Base-Base interactions energy: -1712.794 where: short stacking energy: -730.713 Base-Backbone interact. energy: -2.284 local terms energy: -770.247641 where: bonds (distance) C4'-P energy: -136.237 bonds (distance) P-C4' energy: -144.933 flat angles C4'-P-C4' energy: -171.210 flat angles P-C4'-P energy: -106.554 tors. eta vs tors. theta energy: -211.313 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -2290.617032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.617032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.375368 (E_RNA) where: Base-Base interactions energy: -1583.258 where: short stacking energy: -664.174 Base-Backbone interact. energy: -2.148 local terms energy: -708.969515 where: bonds (distance) C4'-P energy: -146.290 bonds (distance) P-C4' energy: -135.654 flat angles C4'-P-C4' energy: -142.811 flat angles P-C4'-P energy: -108.496 tors. eta vs tors. theta energy: -175.719 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -2212.098567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.098567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.654823 (E_RNA) where: Base-Base interactions energy: -1505.486 where: short stacking energy: -634.782 Base-Backbone interact. energy: -1.892 local terms energy: -707.277044 where: bonds (distance) C4'-P energy: -133.072 bonds (distance) P-C4' energy: -137.834 flat angles C4'-P-C4' energy: -159.028 flat angles P-C4'-P energy: -88.021 tors. eta vs tors. theta energy: -189.322 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1951.152549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.152549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.754799 (E_RNA) where: Base-Base interactions energy: -1318.470 where: short stacking energy: -546.759 Base-Backbone interact. energy: -2.316 local terms energy: -635.968288 where: bonds (distance) C4'-P energy: -121.780 bonds (distance) P-C4' energy: -144.493 flat angles C4'-P-C4' energy: -143.155 flat angles P-C4'-P energy: -94.817 tors. eta vs tors. theta energy: -131.724 Dist. restrs. and SS energy: 5.602 (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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1920.227333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.227333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.495551 (E_RNA) where: Base-Base interactions energy: -1269.488 where: short stacking energy: -552.618 Base-Backbone interact. energy: 6.540 local terms energy: -662.547747 where: bonds (distance) C4'-P energy: -146.604 bonds (distance) P-C4' energy: -137.509 flat angles C4'-P-C4' energy: -133.861 flat angles P-C4'-P energy: -88.357 tors. eta vs tors. theta energy: -156.216 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: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1950.471647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.471647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.988239 (E_RNA) where: Base-Base interactions energy: -1313.886 where: short stacking energy: -540.504 Base-Backbone interact. energy: 0.979 local terms energy: -641.081150 where: bonds (distance) C4'-P energy: -134.690 bonds (distance) P-C4' energy: -135.034 flat angles C4'-P-C4' energy: -149.413 flat angles P-C4'-P energy: -89.155 tors. eta vs tors. theta energy: -132.789 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: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2955.889758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.889758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.727623 (E_RNA) where: Base-Base interactions energy: -2051.775 where: short stacking energy: -855.902 Base-Backbone interact. energy: -3.146 local terms energy: -902.807086 where: bonds (distance) C4'-P energy: -152.130 bonds (distance) P-C4' energy: -175.224 flat angles C4'-P-C4' energy: -187.998 flat angles P-C4'-P energy: -123.136 tors. eta vs tors. theta energy: -264.320 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2807.756286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.756286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.244262 (E_RNA) where: Base-Base interactions energy: -1932.632 where: short stacking energy: -821.700 Base-Backbone interact. energy: -4.679 local terms energy: -871.933007 where: bonds (distance) C4'-P energy: -148.333 bonds (distance) P-C4' energy: -163.082 flat angles C4'-P-C4' energy: -188.078 flat angles P-C4'-P energy: -131.232 tors. eta vs tors. theta energy: -241.209 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2714.395831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.395831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.194606 (E_RNA) where: Base-Base interactions energy: -1893.025 where: short stacking energy: -797.536 Base-Backbone interact. energy: 3.028 local terms energy: -827.197312 where: bonds (distance) C4'-P energy: -160.477 bonds (distance) P-C4' energy: -149.539 flat angles C4'-P-C4' energy: -178.819 flat angles P-C4'-P energy: -108.263 tors. eta vs tors. theta energy: -230.100 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2541.092264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.092264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.000884 (E_RNA) where: Base-Base interactions energy: -1725.482 where: short stacking energy: -778.519 Base-Backbone interact. energy: -2.543 local terms energy: -815.975899 where: bonds (distance) C4'-P energy: -143.671 bonds (distance) P-C4' energy: -160.218 flat angles C4'-P-C4' energy: -179.387 flat angles P-C4'-P energy: -104.441 tors. eta vs tors. theta energy: -228.259 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2448.081109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.081109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.583722 (E_RNA) where: Base-Base interactions energy: -1669.476 where: short stacking energy: -701.688 Base-Backbone interact. energy: 3.245 local terms energy: -783.353092 where: bonds (distance) C4'-P energy: -140.568 bonds (distance) P-C4' energy: -141.785 flat angles C4'-P-C4' energy: -169.150 flat angles P-C4'-P energy: -114.071 tors. eta vs tors. theta energy: -217.780 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -2273.357064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.357064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.626848 (E_RNA) where: Base-Base interactions energy: -1556.058 where: short stacking energy: -670.906 Base-Backbone interact. energy: -2.381 local terms energy: -717.188081 where: bonds (distance) C4'-P energy: -130.008 bonds (distance) P-C4' energy: -143.423 flat angles C4'-P-C4' energy: -157.136 flat angles P-C4'-P energy: -101.406 tors. eta vs tors. theta energy: -185.215 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -2188.951132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.951132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.728727 (E_RNA) where: Base-Base interactions energy: -1494.634 where: short stacking energy: -644.257 Base-Backbone interact. energy: -2.570 local terms energy: -696.525263 where: bonds (distance) C4'-P energy: -131.914 bonds (distance) P-C4' energy: -147.137 flat angles C4'-P-C4' energy: -134.737 flat angles P-C4'-P energy: -90.036 tors. eta vs tors. theta energy: -192.701 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1985.116888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.116888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.916736 (E_RNA) where: Base-Base interactions energy: -1375.554 where: short stacking energy: -568.261 Base-Backbone interact. energy: 2.532 local terms energy: -614.895481 where: bonds (distance) C4'-P energy: -113.762 bonds (distance) P-C4' energy: -125.750 flat angles C4'-P-C4' energy: -141.627 flat angles P-C4'-P energy: -89.860 tors. eta vs tors. theta energy: -143.897 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1883.208269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.208269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.083293 (E_RNA) where: Base-Base interactions energy: -1278.231 where: short stacking energy: -513.144 Base-Backbone interact. energy: 0.406 local terms energy: -612.257932 where: bonds (distance) C4'-P energy: -126.750 bonds (distance) P-C4' energy: -126.451 flat angles C4'-P-C4' energy: -149.650 flat angles P-C4'-P energy: -101.276 tors. eta vs tors. theta energy: -108.131 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: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1854.742117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.742117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.327239 (E_RNA) where: Base-Base interactions energy: -1287.423 where: short stacking energy: -567.068 Base-Backbone interact. energy: 0.750 local terms energy: -570.653592 where: bonds (distance) C4'-P energy: -121.772 bonds (distance) P-C4' energy: -101.737 flat angles C4'-P-C4' energy: -130.605 flat angles P-C4'-P energy: -71.976 tors. eta vs tors. theta energy: -144.564 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2957.984888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.984888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.818563 (E_RNA) where: Base-Base interactions energy: -2032.187 where: short stacking energy: -838.898 Base-Backbone interact. energy: -2.168 local terms energy: -925.463306 where: bonds (distance) C4'-P energy: -157.519 bonds (distance) P-C4' energy: -173.058 flat angles C4'-P-C4' energy: -205.765 flat angles P-C4'-P energy: -135.559 tors. eta vs tors. theta energy: -253.563 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: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2814.541121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.541121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.372810 (E_RNA) where: Base-Base interactions energy: -1921.046 where: short stacking energy: -803.422 Base-Backbone interact. energy: -4.276 local terms energy: -891.050880 where: bonds (distance) C4'-P energy: -161.526 bonds (distance) P-C4' energy: -172.340 flat angles C4'-P-C4' energy: -184.669 flat angles P-C4'-P energy: -121.712 tors. eta vs tors. theta energy: -250.804 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2744.198812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.198812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.309616 (E_RNA) where: Base-Base interactions energy: -1904.786 where: short stacking energy: -801.699 Base-Backbone interact. energy: 4.140 local terms energy: -845.663662 where: bonds (distance) C4'-P energy: -156.976 bonds (distance) P-C4' energy: -145.685 flat angles C4'-P-C4' energy: -177.970 flat angles P-C4'-P energy: -127.151 tors. eta vs tors. theta energy: -237.882 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2522.051890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.051890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.288695 (E_RNA) where: Base-Base interactions energy: -1743.288 where: short stacking energy: -733.732 Base-Backbone interact. energy: 2.861 local terms energy: -783.861897 where: bonds (distance) C4'-P energy: -147.409 bonds (distance) P-C4' energy: -148.228 flat angles C4'-P-C4' energy: -177.616 flat angles P-C4'-P energy: -101.630 tors. eta vs tors. theta energy: -208.978 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: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2370.669448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.669448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.653367 (E_RNA) where: Base-Base interactions energy: -1620.909 where: short stacking energy: -698.161 Base-Backbone interact. energy: -0.257 local terms energy: -751.487221 where: bonds (distance) C4'-P energy: -144.620 bonds (distance) P-C4' energy: -140.144 flat angles C4'-P-C4' energy: -157.187 flat angles P-C4'-P energy: -95.541 tors. eta vs tors. theta energy: -213.995 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -2273.930047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.930047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.751742 (E_RNA) where: Base-Base interactions energy: -1548.313 where: short stacking energy: -675.432 Base-Backbone interact. energy: -1.669 local terms energy: -726.770309 where: bonds (distance) C4'-P energy: -131.675 bonds (distance) P-C4' energy: -145.038 flat angles C4'-P-C4' energy: -164.053 flat angles P-C4'-P energy: -103.521 tors. eta vs tors. theta energy: -182.483 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: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -2206.546069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.546069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.008059 (E_RNA) where: Base-Base interactions energy: -1541.991 where: short stacking energy: -635.981 Base-Backbone interact. energy: 8.380 local terms energy: -675.397046 where: bonds (distance) C4'-P energy: -129.186 bonds (distance) P-C4' energy: -142.516 flat angles C4'-P-C4' energy: -150.735 flat angles P-C4'-P energy: -88.375 tors. eta vs tors. theta energy: -164.585 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1971.772211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.772211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.720564 (E_RNA) where: Base-Base interactions energy: -1350.358 where: short stacking energy: -558.875 Base-Backbone interact. energy: -3.407 local terms energy: -619.954917 where: bonds (distance) C4'-P energy: -127.733 bonds (distance) P-C4' energy: -134.319 flat angles C4'-P-C4' energy: -137.802 flat angles P-C4'-P energy: -82.729 tors. eta vs tors. theta energy: -137.372 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: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1888.721400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.721400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.812049 (E_RNA) where: Base-Base interactions energy: -1290.264 where: short stacking energy: -547.534 Base-Backbone interact. energy: 0.135 local terms energy: -600.683428 where: bonds (distance) C4'-P energy: -107.349 bonds (distance) P-C4' energy: -142.936 flat angles C4'-P-C4' energy: -145.644 flat angles P-C4'-P energy: -90.408 tors. eta vs tors. theta energy: -114.346 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1903.574653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.574653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.084288 (E_RNA) where: Base-Base interactions energy: -1308.114 where: short stacking energy: -559.187 Base-Backbone interact. energy: 0.540 local terms energy: -598.509488 where: bonds (distance) C4'-P energy: -134.121 bonds (distance) P-C4' energy: -109.920 flat angles C4'-P-C4' energy: -128.531 flat angles P-C4'-P energy: -74.939 tors. eta vs tors. theta energy: -150.999 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: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2932.164272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.164272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.581557 (E_RNA) where: Base-Base interactions energy: -2019.157 where: short stacking energy: -841.433 Base-Backbone interact. energy: -5.414 local terms energy: -910.011184 where: bonds (distance) C4'-P energy: -148.374 bonds (distance) P-C4' energy: -177.737 flat angles C4'-P-C4' energy: -190.869 flat angles P-C4'-P energy: -134.595 tors. eta vs tors. theta energy: -258.436 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: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2833.224261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.224261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.592360 (E_RNA) where: Base-Base interactions energy: -1970.769 where: short stacking energy: -833.635 Base-Backbone interact. energy: -2.140 local terms energy: -862.683309 where: bonds (distance) C4'-P energy: -159.233 bonds (distance) P-C4' energy: -146.152 flat angles C4'-P-C4' energy: -193.080 flat angles P-C4'-P energy: -116.256 tors. eta vs tors. theta energy: -247.962 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2708.755952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.755952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.413459 (E_RNA) where: Base-Base interactions energy: -1908.548 where: short stacking energy: -792.139 Base-Backbone interact. energy: 1.583 local terms energy: -803.448370 where: bonds (distance) C4'-P energy: -145.637 bonds (distance) P-C4' energy: -149.893 flat angles C4'-P-C4' energy: -169.161 flat angles P-C4'-P energy: -116.614 tors. eta vs tors. theta energy: -222.143 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2537.491344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.491344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.298975 (E_RNA) where: Base-Base interactions energy: -1775.754 where: short stacking energy: -753.558 Base-Backbone interact. energy: 0.538 local terms energy: -764.082210 where: bonds (distance) C4'-P energy: -128.952 bonds (distance) P-C4' energy: -134.565 flat angles C4'-P-C4' energy: -163.083 flat angles P-C4'-P energy: -113.352 tors. eta vs tors. theta energy: -224.131 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -2408.170361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.170361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.750642 (E_RNA) where: Base-Base interactions energy: -1678.366 where: short stacking energy: -713.833 Base-Backbone interact. energy: -1.351 local terms energy: -729.033209 where: bonds (distance) C4'-P energy: -118.155 bonds (distance) P-C4' energy: -119.164 flat angles C4'-P-C4' energy: -172.774 flat angles P-C4'-P energy: -103.096 tors. eta vs tors. theta energy: -215.845 Dist. restrs. and SS energy: 0.580 (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: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -2265.949930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.949930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.823120 (E_RNA) where: Base-Base interactions energy: -1539.281 where: short stacking energy: -649.627 Base-Backbone interact. energy: -2.741 local terms energy: -726.801248 where: bonds (distance) C4'-P energy: -118.559 bonds (distance) P-C4' energy: -153.205 flat angles C4'-P-C4' energy: -165.546 flat angles P-C4'-P energy: -108.383 tors. eta vs tors. theta energy: -181.109 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -2221.706131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.706131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.456577 (E_RNA) where: Base-Base interactions energy: -1529.293 where: short stacking energy: -642.927 Base-Backbone interact. energy: -0.616 local terms energy: -693.547760 where: bonds (distance) C4'-P energy: -126.077 bonds (distance) P-C4' energy: -149.703 flat angles C4'-P-C4' energy: -149.726 flat angles P-C4'-P energy: -91.211 tors. eta vs tors. theta energy: -176.831 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -2033.286564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.286564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.881815 (E_RNA) where: Base-Base interactions energy: -1381.725 where: short stacking energy: -578.628 Base-Backbone interact. energy: -1.520 local terms energy: -652.637108 where: bonds (distance) C4'-P energy: -129.893 bonds (distance) P-C4' energy: -139.669 flat angles C4'-P-C4' energy: -140.732 flat angles P-C4'-P energy: -90.109 tors. eta vs tors. theta energy: -152.234 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1946.705025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.705025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.653771 (E_RNA) where: Base-Base interactions energy: -1326.801 where: short stacking energy: -557.721 Base-Backbone interact. energy: 3.828 local terms energy: -630.681069 where: bonds (distance) C4'-P energy: -124.862 bonds (distance) P-C4' energy: -116.404 flat angles C4'-P-C4' energy: -149.401 flat angles P-C4'-P energy: -95.107 tors. eta vs tors. theta energy: -144.907 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: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1851.076685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.076685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.858533 (E_RNA) where: Base-Base interactions energy: -1299.865 where: short stacking energy: -539.368 Base-Backbone interact. energy: -1.055 local terms energy: -552.937889 where: bonds (distance) C4'-P energy: -100.969 bonds (distance) P-C4' energy: -121.355 flat angles C4'-P-C4' energy: -128.858 flat angles P-C4'-P energy: -84.877 tors. eta vs tors. theta energy: -116.879 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2974.669879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.669879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.123397 (E_RNA) where: Base-Base interactions energy: -2090.025 where: short stacking energy: -883.066 Base-Backbone interact. energy: 3.255 local terms energy: -889.353723 where: bonds (distance) C4'-P energy: -155.390 bonds (distance) P-C4' energy: -164.431 flat angles C4'-P-C4' energy: -173.838 flat angles P-C4'-P energy: -128.118 tors. eta vs tors. theta energy: -267.578 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2813.079707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.079707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.192820 (E_RNA) where: Base-Base interactions energy: -1966.160 where: short stacking energy: -804.674 Base-Backbone interact. energy: -1.711 local terms energy: -848.321985 where: bonds (distance) C4'-P energy: -163.155 bonds (distance) P-C4' energy: -153.526 flat angles C4'-P-C4' energy: -176.984 flat angles P-C4'-P energy: -118.686 tors. eta vs tors. theta energy: -235.971 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2700.151578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.151578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.638378 (E_RNA) where: Base-Base interactions energy: -1855.639 where: short stacking energy: -776.060 Base-Backbone interact. energy: -3.001 local terms energy: -842.998301 where: bonds (distance) C4'-P energy: -150.462 bonds (distance) P-C4' energy: -175.151 flat angles C4'-P-C4' energy: -171.629 flat angles P-C4'-P energy: -109.698 tors. eta vs tors. theta energy: -236.060 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2586.543927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.543927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.080728 (E_RNA) where: Base-Base interactions energy: -1811.651 where: short stacking energy: -785.525 Base-Backbone interact. energy: 6.326 local terms energy: -782.755664 where: bonds (distance) C4'-P energy: -144.906 bonds (distance) P-C4' energy: -142.395 flat angles C4'-P-C4' energy: -165.313 flat angles P-C4'-P energy: -108.344 tors. eta vs tors. theta energy: -221.798 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2421.331317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.331317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.690138 (E_RNA) where: Base-Base interactions energy: -1647.678 where: short stacking energy: -683.350 Base-Backbone interact. energy: -3.157 local terms energy: -771.855137 where: bonds (distance) C4'-P energy: -147.603 bonds (distance) P-C4' energy: -150.443 flat angles C4'-P-C4' energy: -174.685 flat angles P-C4'-P energy: -99.498 tors. eta vs tors. theta energy: -199.626 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -2244.681540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.681540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.879576 (E_RNA) where: Base-Base interactions energy: -1510.693 where: short stacking energy: -631.871 Base-Backbone interact. energy: -2.487 local terms energy: -734.699721 where: bonds (distance) C4'-P energy: -135.904 bonds (distance) P-C4' energy: -147.226 flat angles C4'-P-C4' energy: -165.044 flat angles P-C4'-P energy: -97.562 tors. eta vs tors. theta energy: -188.963 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -2163.210187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.210187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.080856 (E_RNA) where: Base-Base interactions energy: -1480.518 where: short stacking energy: -604.678 Base-Backbone interact. energy: 1.127 local terms energy: -686.689556 where: bonds (distance) C4'-P energy: -117.586 bonds (distance) P-C4' energy: -158.586 flat angles C4'-P-C4' energy: -152.955 flat angles P-C4'-P energy: -108.382 tors. eta vs tors. theta energy: -149.180 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -2045.427250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.427250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.110750 (E_RNA) where: Base-Base interactions energy: -1381.970 where: short stacking energy: -599.015 Base-Backbone interact. energy: -0.894 local terms energy: -665.246515 where: bonds (distance) C4'-P energy: -129.369 bonds (distance) P-C4' energy: -133.113 flat angles C4'-P-C4' energy: -164.163 flat angles P-C4'-P energy: -86.961 tors. eta vs tors. theta energy: -151.640 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1901.304258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.304258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.348273 (E_RNA) where: Base-Base interactions energy: -1309.471 where: short stacking energy: -539.617 Base-Backbone interact. energy: 6.440 local terms energy: -600.317478 where: bonds (distance) C4'-P energy: -134.340 bonds (distance) P-C4' energy: -122.506 flat angles C4'-P-C4' energy: -143.279 flat angles P-C4'-P energy: -83.829 tors. eta vs tors. theta energy: -116.364 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1908.425003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.425003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.967058 (E_RNA) where: Base-Base interactions energy: -1292.915 where: short stacking energy: -544.302 Base-Backbone interact. energy: 1.496 local terms energy: -619.547807 where: bonds (distance) C4'-P energy: -103.967 bonds (distance) P-C4' energy: -140.128 flat angles C4'-P-C4' energy: -152.630 flat angles P-C4'-P energy: -97.034 tors. eta vs tors. theta energy: -125.788 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: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2963.754446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.754446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.368089 (E_RNA) where: Base-Base interactions energy: -2063.023 where: short stacking energy: -859.103 Base-Backbone interact. energy: -1.428 local terms energy: -900.916914 where: bonds (distance) C4'-P energy: -158.236 bonds (distance) P-C4' energy: -179.499 flat angles C4'-P-C4' energy: -192.032 flat angles P-C4'-P energy: -111.433 tors. eta vs tors. theta energy: -259.717 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2717.627971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.627971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.074038 (E_RNA) where: Base-Base interactions energy: -1895.634 where: short stacking energy: -793.189 Base-Backbone interact. energy: 1.841 local terms energy: -825.280539 where: bonds (distance) C4'-P energy: -146.045 bonds (distance) P-C4' energy: -154.678 flat angles C4'-P-C4' energy: -172.073 flat angles P-C4'-P energy: -122.919 tors. eta vs tors. theta energy: -229.566 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2734.459065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.459065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.504840 (E_RNA) where: Base-Base interactions energy: -1895.474 where: short stacking energy: -776.879 Base-Backbone interact. energy: -4.254 local terms energy: -836.776757 where: bonds (distance) C4'-P energy: -152.765 bonds (distance) P-C4' energy: -162.234 flat angles C4'-P-C4' energy: -180.977 flat angles P-C4'-P energy: -106.331 tors. eta vs tors. theta energy: -234.470 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: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2553.492149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.492149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.651740 (E_RNA) where: Base-Base interactions energy: -1746.437 where: short stacking energy: -734.509 Base-Backbone interact. energy: 0.556 local terms energy: -809.771614 where: bonds (distance) C4'-P energy: -165.866 bonds (distance) P-C4' energy: -147.300 flat angles C4'-P-C4' energy: -170.218 flat angles P-C4'-P energy: -107.989 tors. eta vs tors. theta energy: -218.398 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: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2351.015737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.015737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.324186 (E_RNA) where: Base-Base interactions energy: -1606.662 where: short stacking energy: -711.829 Base-Backbone interact. energy: 0.344 local terms energy: -748.005507 where: bonds (distance) C4'-P energy: -129.078 bonds (distance) P-C4' energy: -150.034 flat angles C4'-P-C4' energy: -164.184 flat angles P-C4'-P energy: -106.439 tors. eta vs tors. theta energy: -198.271 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -2266.920304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.920304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.276311 (E_RNA) where: Base-Base interactions energy: -1545.803 where: short stacking energy: -653.778 Base-Backbone interact. energy: 2.804 local terms energy: -726.277727 where: bonds (distance) C4'-P energy: -133.547 bonds (distance) P-C4' energy: -150.639 flat angles C4'-P-C4' energy: -167.882 flat angles P-C4'-P energy: -93.815 tors. eta vs tors. theta energy: -180.395 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -2180.840331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.840331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.747219 (E_RNA) where: Base-Base interactions energy: -1494.182 where: short stacking energy: -629.725 Base-Backbone interact. energy: -0.208 local terms energy: -688.357536 where: bonds (distance) C4'-P energy: -132.975 bonds (distance) P-C4' energy: -144.772 flat angles C4'-P-C4' energy: -152.591 flat angles P-C4'-P energy: -87.344 tors. eta vs tors. theta energy: -170.675 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -2033.297798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.297798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.242655 (E_RNA) where: Base-Base interactions energy: -1363.985 where: short stacking energy: -608.360 Base-Backbone interact. energy: -1.488 local terms energy: -677.769553 where: bonds (distance) C4'-P energy: -139.509 bonds (distance) P-C4' energy: -112.583 flat angles C4'-P-C4' energy: -158.060 flat angles P-C4'-P energy: -98.987 tors. eta vs tors. theta energy: -168.632 Dist. restrs. and SS energy: 9.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1871.479431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.479431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.942659 (E_RNA) where: Base-Base interactions energy: -1285.529 where: short stacking energy: -553.318 Base-Backbone interact. energy: 6.722 local terms energy: -596.135841 where: bonds (distance) C4'-P energy: -112.704 bonds (distance) P-C4' energy: -117.372 flat angles C4'-P-C4' energy: -142.082 flat angles P-C4'-P energy: -74.506 tors. eta vs tors. theta energy: -149.473 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: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1907.499382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.499382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.462973 (E_RNA) where: Base-Base interactions energy: -1314.766 where: short stacking energy: -544.129 Base-Backbone interact. energy: -0.563 local terms energy: -595.134797 where: bonds (distance) C4'-P energy: -119.659 bonds (distance) P-C4' energy: -106.492 flat angles C4'-P-C4' energy: -139.766 flat angles P-C4'-P energy: -94.114 tors. eta vs tors. theta energy: -135.104 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2964.200644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.200644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.763342 (E_RNA) where: Base-Base interactions energy: -2059.010 where: short stacking energy: -866.282 Base-Backbone interact. energy: -1.131 local terms energy: -905.622832 where: bonds (distance) C4'-P energy: -162.940 bonds (distance) P-C4' energy: -153.961 flat angles C4'-P-C4' energy: -197.494 flat angles P-C4'-P energy: -123.741 tors. eta vs tors. theta energy: -267.486 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2797.836587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.836587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.802514 (E_RNA) where: Base-Base interactions energy: -1931.493 where: short stacking energy: -812.910 Base-Backbone interact. energy: -3.661 local terms energy: -864.649193 where: bonds (distance) C4'-P energy: -151.210 bonds (distance) P-C4' energy: -160.808 flat angles C4'-P-C4' energy: -189.793 flat angles P-C4'-P energy: -124.044 tors. eta vs tors. theta energy: -238.794 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2718.726258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.726258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.297507 (E_RNA) where: Base-Base interactions energy: -1902.233 where: short stacking energy: -775.014 Base-Backbone interact. energy: -6.787 local terms energy: -811.276897 where: bonds (distance) C4'-P energy: -135.345 bonds (distance) P-C4' energy: -164.056 flat angles C4'-P-C4' energy: -164.605 flat angles P-C4'-P energy: -117.236 tors. eta vs tors. theta energy: -230.034 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2570.958840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.958840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.365458 (E_RNA) where: Base-Base interactions energy: -1763.644 where: short stacking energy: -769.216 Base-Backbone interact. energy: -1.745 local terms energy: -807.976367 where: bonds (distance) C4'-P energy: -148.168 bonds (distance) P-C4' energy: -156.028 flat angles C4'-P-C4' energy: -173.931 flat angles P-C4'-P energy: -110.812 tors. eta vs tors. theta energy: -219.037 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2339.786526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.786526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.115669 (E_RNA) where: Base-Base interactions energy: -1601.384 where: short stacking energy: -657.086 Base-Backbone interact. energy: 1.843 local terms energy: -743.574013 where: bonds (distance) C4'-P energy: -136.550 bonds (distance) P-C4' energy: -139.131 flat angles C4'-P-C4' energy: -179.717 flat angles P-C4'-P energy: -110.672 tors. eta vs tors. theta energy: -177.503 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -2298.444456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.444456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.458967 (E_RNA) where: Base-Base interactions energy: -1547.301 where: short stacking energy: -676.930 Base-Backbone interact. energy: -3.938 local terms energy: -752.219402 where: bonds (distance) C4'-P energy: -153.038 bonds (distance) P-C4' energy: -155.297 flat angles C4'-P-C4' energy: -150.560 flat angles P-C4'-P energy: -101.517 tors. eta vs tors. theta energy: -191.808 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -2193.829938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.829938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.019316 (E_RNA) where: Base-Base interactions energy: -1456.663 where: short stacking energy: -631.116 Base-Backbone interact. energy: 0.811 local terms energy: -740.167388 where: bonds (distance) C4'-P energy: -143.115 bonds (distance) P-C4' energy: -141.424 flat angles C4'-P-C4' energy: -172.329 flat angles P-C4'-P energy: -104.197 tors. eta vs tors. theta energy: -179.102 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1966.266785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.266785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.054614 (E_RNA) where: Base-Base interactions energy: -1316.228 where: short stacking energy: -552.021 Base-Backbone interact. energy: -3.321 local terms energy: -650.504944 where: bonds (distance) C4'-P energy: -145.210 bonds (distance) P-C4' energy: -122.695 flat angles C4'-P-C4' energy: -130.821 flat angles P-C4'-P energy: -94.891 tors. eta vs tors. theta energy: -156.888 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1890.692075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.692075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.446117 (E_RNA) where: Base-Base interactions energy: -1282.435 where: short stacking energy: -534.078 Base-Backbone interact. energy: -3.790 local terms energy: -608.220883 where: bonds (distance) C4'-P energy: -130.785 bonds (distance) P-C4' energy: -140.586 flat angles C4'-P-C4' energy: -139.524 flat angles P-C4'-P energy: -68.690 tors. eta vs tors. theta energy: -128.636 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: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1884.846302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.846302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.543847 (E_RNA) where: Base-Base interactions energy: -1274.385 where: short stacking energy: -511.575 Base-Backbone interact. energy: 2.569 local terms energy: -615.728406 where: bonds (distance) C4'-P energy: -140.036 bonds (distance) P-C4' energy: -128.924 flat angles C4'-P-C4' energy: -133.432 flat angles P-C4'-P energy: -86.975 tors. eta vs tors. theta energy: -126.362 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2968.111931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.111931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.009193 (E_RNA) where: Base-Base interactions energy: -2090.568 where: short stacking energy: -865.324 Base-Backbone interact. energy: -5.117 local terms energy: -873.324182 where: bonds (distance) C4'-P energy: -160.883 bonds (distance) P-C4' energy: -167.945 flat angles C4'-P-C4' energy: -179.908 flat angles P-C4'-P energy: -105.743 tors. eta vs tors. theta energy: -258.846 Dist. restrs. and SS energy: 0.897 (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: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2778.018768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.018768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.693239 (E_RNA) where: Base-Base interactions energy: -1901.521 where: short stacking energy: -791.763 Base-Backbone interact. energy: -4.297 local terms energy: -873.875155 where: bonds (distance) C4'-P energy: -152.666 bonds (distance) P-C4' energy: -163.006 flat angles C4'-P-C4' energy: -187.994 flat angles P-C4'-P energy: -121.433 tors. eta vs tors. theta energy: -248.775 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: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2772.330654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.330654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.100050 (E_RNA) where: Base-Base interactions energy: -1930.007 where: short stacking energy: -806.186 Base-Backbone interact. energy: 0.089 local terms energy: -844.181994 where: bonds (distance) C4'-P energy: -145.414 bonds (distance) P-C4' energy: -150.307 flat angles C4'-P-C4' energy: -189.522 flat angles P-C4'-P energy: -114.874 tors. eta vs tors. theta energy: -244.064 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2594.623268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.623268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.218904 (E_RNA) where: Base-Base interactions energy: -1784.290 where: short stacking energy: -750.418 Base-Backbone interact. energy: 1.348 local terms energy: -813.276645 where: bonds (distance) C4'-P energy: -158.061 bonds (distance) P-C4' energy: -141.269 flat angles C4'-P-C4' energy: -181.017 flat angles P-C4'-P energy: -116.149 tors. eta vs tors. theta energy: -216.780 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -2343.562395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.562395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.261521 (E_RNA) where: Base-Base interactions energy: -1577.373 where: short stacking energy: -657.602 Base-Backbone interact. energy: -4.642 local terms energy: -763.247112 where: bonds (distance) C4'-P energy: -149.054 bonds (distance) P-C4' energy: -155.602 flat angles C4'-P-C4' energy: -170.927 flat angles P-C4'-P energy: -113.615 tors. eta vs tors. theta energy: -174.050 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: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2297.639337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.639337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.553066 (E_RNA) where: Base-Base interactions energy: -1594.725 where: short stacking energy: -695.621 Base-Backbone interact. energy: 2.534 local terms energy: -709.362273 where: bonds (distance) C4'-P energy: -123.791 bonds (distance) P-C4' energy: -122.323 flat angles C4'-P-C4' energy: -157.924 flat angles P-C4'-P energy: -103.227 tors. eta vs tors. theta energy: -202.098 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: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -2260.163846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.163846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.058542 (E_RNA) where: Base-Base interactions energy: -1554.693 where: short stacking energy: -656.016 Base-Backbone interact. energy: -0.275 local terms energy: -708.090770 where: bonds (distance) C4'-P energy: -141.483 bonds (distance) P-C4' energy: -128.060 flat angles C4'-P-C4' energy: -169.192 flat angles P-C4'-P energy: -88.610 tors. eta vs tors. theta energy: -180.746 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: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -2016.196439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.196439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.492831 (E_RNA) where: Base-Base interactions energy: -1376.973 where: short stacking energy: -583.830 Base-Backbone interact. energy: -0.573 local terms energy: -642.946858 where: bonds (distance) C4'-P energy: -121.918 bonds (distance) P-C4' energy: -130.500 flat angles C4'-P-C4' energy: -146.816 flat angles P-C4'-P energy: -89.183 tors. eta vs tors. theta energy: -154.531 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1878.215938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.215938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.405674 (E_RNA) where: Base-Base interactions energy: -1262.932 where: short stacking energy: -523.375 Base-Backbone interact. energy: 0.422 local terms energy: -618.895628 where: bonds (distance) C4'-P energy: -127.866 bonds (distance) P-C4' energy: -145.292 flat angles C4'-P-C4' energy: -124.389 flat angles P-C4'-P energy: -97.116 tors. eta vs tors. theta energy: -124.233 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: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1877.858001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.858001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.688751 (E_RNA) where: Base-Base interactions energy: -1294.491 where: short stacking energy: -526.528 Base-Backbone interact. energy: -4.705 local terms energy: -580.491932 where: bonds (distance) C4'-P energy: -104.106 bonds (distance) P-C4' energy: -125.400 flat angles C4'-P-C4' energy: -137.833 flat angles P-C4'-P energy: -94.353 tors. eta vs tors. theta energy: -118.799 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2990.870998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.870998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.994527 (E_RNA) where: Base-Base interactions energy: -2078.340 where: short stacking energy: -894.838 Base-Backbone interact. energy: 3.777 local terms energy: -917.431323 where: bonds (distance) C4'-P energy: -172.737 bonds (distance) P-C4' energy: -161.912 flat angles C4'-P-C4' energy: -194.800 flat angles P-C4'-P energy: -128.454 tors. eta vs tors. theta energy: -259.528 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2785.130935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.130935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.133100 (E_RNA) where: Base-Base interactions energy: -1943.306 where: short stacking energy: -801.454 Base-Backbone interact. energy: -4.229 local terms energy: -839.598761 where: bonds (distance) C4'-P energy: -145.614 bonds (distance) P-C4' energy: -156.864 flat angles C4'-P-C4' energy: -180.797 flat angles P-C4'-P energy: -132.018 tors. eta vs tors. theta energy: -224.305 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2754.704196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.704196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.452343 (E_RNA) where: Base-Base interactions energy: -1914.755 where: short stacking energy: -805.597 Base-Backbone interact. energy: -4.316 local terms energy: -838.381340 where: bonds (distance) C4'-P energy: -149.953 bonds (distance) P-C4' energy: -165.541 flat angles C4'-P-C4' energy: -157.545 flat angles P-C4'-P energy: -134.650 tors. eta vs tors. theta energy: -230.692 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2566.228790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.228790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.002839 (E_RNA) where: Base-Base interactions energy: -1754.525 where: short stacking energy: -743.213 Base-Backbone interact. energy: -2.739 local terms energy: -810.738841 where: bonds (distance) C4'-P energy: -146.404 bonds (distance) P-C4' energy: -155.359 flat angles C4'-P-C4' energy: -165.473 flat angles P-C4'-P energy: -123.525 tors. eta vs tors. theta energy: -219.978 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2347.276509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.276509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.438936 (E_RNA) where: Base-Base interactions energy: -1588.907 where: short stacking energy: -682.862 Base-Backbone interact. energy: -4.358 local terms energy: -756.173919 where: bonds (distance) C4'-P energy: -129.006 bonds (distance) P-C4' energy: -149.301 flat angles C4'-P-C4' energy: -167.552 flat angles P-C4'-P energy: -118.100 tors. eta vs tors. theta energy: -192.216 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2273.555538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.555538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.761272 (E_RNA) where: Base-Base interactions energy: -1530.701 where: short stacking energy: -643.130 Base-Backbone interact. energy: -3.071 local terms energy: -742.989210 where: bonds (distance) C4'-P energy: -148.481 bonds (distance) P-C4' energy: -143.828 flat angles C4'-P-C4' energy: -155.994 flat angles P-C4'-P energy: -110.123 tors. eta vs tors. theta energy: -184.563 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -2179.638031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.638031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.096880 (E_RNA) where: Base-Base interactions energy: -1471.376 where: short stacking energy: -601.649 Base-Backbone interact. energy: -0.718 local terms energy: -710.003781 where: bonds (distance) C4'-P energy: -139.181 bonds (distance) P-C4' energy: -143.014 flat angles C4'-P-C4' energy: -155.785 flat angles P-C4'-P energy: -109.894 tors. eta vs tors. theta energy: -162.131 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -2012.511460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.511460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.278808 (E_RNA) where: Base-Base interactions energy: -1362.637 where: short stacking energy: -566.685 Base-Backbone interact. energy: -1.894 local terms energy: -653.747602 where: bonds (distance) C4'-P energy: -134.724 bonds (distance) P-C4' energy: -148.303 flat angles C4'-P-C4' energy: -128.139 flat angles P-C4'-P energy: -77.820 tors. eta vs tors. theta energy: -164.763 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: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1911.297708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.297708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.978152 (E_RNA) where: Base-Base interactions energy: -1311.728 where: short stacking energy: -522.479 Base-Backbone interact. energy: -0.268 local terms energy: -601.982117 where: bonds (distance) C4'-P energy: -107.226 bonds (distance) P-C4' energy: -137.725 flat angles C4'-P-C4' energy: -142.684 flat angles P-C4'-P energy: -88.240 tors. eta vs tors. theta energy: -126.107 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: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1861.089226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.089226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.072704 (E_RNA) where: Base-Base interactions energy: -1290.803 where: short stacking energy: -548.271 Base-Backbone interact. energy: 3.023 local terms energy: -578.293536 where: bonds (distance) C4'-P energy: -117.066 bonds (distance) P-C4' energy: -121.242 flat angles C4'-P-C4' energy: -130.950 flat angles P-C4'-P energy: -82.892 tors. eta vs tors. theta energy: -126.144 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2941.329714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.329714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.912336 (E_RNA) where: Base-Base interactions energy: -2040.595 where: short stacking energy: -833.160 Base-Backbone interact. energy: 5.900 local terms energy: -908.217991 where: bonds (distance) C4'-P energy: -178.632 bonds (distance) P-C4' energy: -169.795 flat angles C4'-P-C4' energy: -192.889 flat angles P-C4'-P energy: -105.895 tors. eta vs tors. theta energy: -261.007 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: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2807.645396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.645396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.801533 (E_RNA) where: Base-Base interactions energy: -1926.261 where: short stacking energy: -807.648 Base-Backbone interact. energy: -3.499 local terms energy: -880.041974 where: bonds (distance) C4'-P energy: -163.284 bonds (distance) P-C4' energy: -160.694 flat angles C4'-P-C4' energy: -182.546 flat angles P-C4'-P energy: -129.495 tors. eta vs tors. theta energy: -244.023 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2715.891323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.891323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.248270 (E_RNA) where: Base-Base interactions energy: -1881.558 where: short stacking energy: -780.228 Base-Backbone interact. energy: -1.656 local terms energy: -834.035102 where: bonds (distance) C4'-P energy: -171.781 bonds (distance) P-C4' energy: -157.363 flat angles C4'-P-C4' energy: -166.915 flat angles P-C4'-P energy: -119.155 tors. eta vs tors. theta energy: -218.821 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2501.702413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.702413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.871724 (E_RNA) where: Base-Base interactions energy: -1759.481 where: short stacking energy: -748.175 Base-Backbone interact. energy: 4.306 local terms energy: -748.696933 where: bonds (distance) C4'-P energy: -134.869 bonds (distance) P-C4' energy: -152.496 flat angles C4'-P-C4' energy: -145.767 flat angles P-C4'-P energy: -106.122 tors. eta vs tors. theta energy: -209.443 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2319.709917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.709917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.865484 (E_RNA) where: Base-Base interactions energy: -1592.206 where: short stacking energy: -669.170 Base-Backbone interact. energy: 0.485 local terms energy: -730.144016 where: bonds (distance) C4'-P energy: -125.409 bonds (distance) P-C4' energy: -158.842 flat angles C4'-P-C4' energy: -162.147 flat angles P-C4'-P energy: -104.161 tors. eta vs tors. theta energy: -179.584 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -2269.144160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.144160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.839753 (E_RNA) where: Base-Base interactions energy: -1556.660 where: short stacking energy: -657.422 Base-Backbone interact. energy: -2.485 local terms energy: -712.694676 where: bonds (distance) C4'-P energy: -140.309 bonds (distance) P-C4' energy: -124.013 flat angles C4'-P-C4' energy: -164.477 flat angles P-C4'-P energy: -96.884 tors. eta vs tors. theta energy: -187.012 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: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -2179.615821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.615821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.386220 (E_RNA) where: Base-Base interactions energy: -1456.239 where: short stacking energy: -612.784 Base-Backbone interact. energy: -0.744 local terms energy: -726.403536 where: bonds (distance) C4'-P energy: -150.817 bonds (distance) P-C4' energy: -157.651 flat angles C4'-P-C4' energy: -144.909 flat angles P-C4'-P energy: -110.565 tors. eta vs tors. theta energy: -162.461 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: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1992.503361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.503361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.599917 (E_RNA) where: Base-Base interactions energy: -1323.188 where: short stacking energy: -562.286 Base-Backbone interact. energy: 1.789 local terms energy: -677.200826 where: bonds (distance) C4'-P energy: -131.237 bonds (distance) P-C4' energy: -134.059 flat angles C4'-P-C4' energy: -155.595 flat angles P-C4'-P energy: -98.717 tors. eta vs tors. theta energy: -157.594 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1958.622457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.622457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.385769 (E_RNA) where: Base-Base interactions energy: -1313.200 where: short stacking energy: -566.968 Base-Backbone interact. energy: -1.753 local terms energy: -646.432219 where: bonds (distance) C4'-P energy: -115.943 bonds (distance) P-C4' energy: -154.729 flat angles C4'-P-C4' energy: -145.600 flat angles P-C4'-P energy: -87.457 tors. eta vs tors. theta energy: -142.703 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1881.697044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.697044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.784492 (E_RNA) where: Base-Base interactions energy: -1272.921 where: short stacking energy: -539.591 Base-Backbone interact. energy: -3.170 local terms energy: -608.693300 where: bonds (distance) C4'-P energy: -113.929 bonds (distance) P-C4' energy: -132.065 flat angles C4'-P-C4' energy: -141.774 flat angles P-C4'-P energy: -94.490 tors. eta vs tors. theta energy: -126.435 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: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2969.753611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.753611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.751532 (E_RNA) where: Base-Base interactions energy: -2076.237 where: short stacking energy: -897.137 Base-Backbone interact. energy: -3.182 local terms energy: -891.332496 where: bonds (distance) C4'-P energy: -155.651 bonds (distance) P-C4' energy: -157.108 flat angles C4'-P-C4' energy: -186.849 flat angles P-C4'-P energy: -120.226 tors. eta vs tors. theta energy: -271.498 Dist. restrs. and SS energy: 0.998 (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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2818.569964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.569964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.692207 (E_RNA) where: Base-Base interactions energy: -1986.669 where: short stacking energy: -830.805 Base-Backbone interact. energy: -1.186 local terms energy: -831.837846 where: bonds (distance) C4'-P energy: -147.825 bonds (distance) P-C4' energy: -152.092 flat angles C4'-P-C4' energy: -181.036 flat angles P-C4'-P energy: -115.278 tors. eta vs tors. theta energy: -235.608 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2755.293999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.293999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.013911 (E_RNA) where: Base-Base interactions energy: -1916.123 where: short stacking energy: -767.018 Base-Backbone interact. energy: 0.671 local terms energy: -841.561813 where: bonds (distance) C4'-P energy: -150.018 bonds (distance) P-C4' energy: -147.240 flat angles C4'-P-C4' energy: -183.243 flat angles P-C4'-P energy: -125.796 tors. eta vs tors. theta energy: -235.264 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2595.825084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.825084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.024735 (E_RNA) where: Base-Base interactions energy: -1765.977 where: short stacking energy: -740.072 Base-Backbone interact. energy: -3.525 local terms energy: -828.522719 where: bonds (distance) C4'-P energy: -147.702 bonds (distance) P-C4' energy: -159.014 flat angles C4'-P-C4' energy: -180.855 flat angles P-C4'-P energy: -120.626 tors. eta vs tors. theta energy: -220.326 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2323.227308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.227308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.014419 (E_RNA) where: Base-Base interactions energy: -1554.318 where: short stacking energy: -662.382 Base-Backbone interact. energy: -4.615 local terms energy: -767.081452 where: bonds (distance) C4'-P energy: -133.883 bonds (distance) P-C4' energy: -151.394 flat angles C4'-P-C4' energy: -167.949 flat angles P-C4'-P energy: -121.170 tors. eta vs tors. theta energy: -192.686 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -2245.541832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.541832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.768140 (E_RNA) where: Base-Base interactions energy: -1546.563 where: short stacking energy: -661.233 Base-Backbone interact. energy: 3.438 local terms energy: -706.643468 where: bonds (distance) C4'-P energy: -131.549 bonds (distance) P-C4' energy: -146.375 flat angles C4'-P-C4' energy: -150.481 flat angles P-C4'-P energy: -104.238 tors. eta vs tors. theta energy: -174.001 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -2151.422145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.422145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.088066 (E_RNA) where: Base-Base interactions energy: -1480.637 where: short stacking energy: -630.122 Base-Backbone interact. energy: -0.747 local terms energy: -671.703751 where: bonds (distance) C4'-P energy: -143.882 bonds (distance) P-C4' energy: -116.073 flat angles C4'-P-C4' energy: -149.239 flat angles P-C4'-P energy: -101.735 tors. eta vs tors. theta energy: -160.774 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1965.806153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.806153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.680104 (E_RNA) where: Base-Base interactions energy: -1324.780 where: short stacking energy: -549.443 Base-Backbone interact. energy: -1.552 local terms energy: -651.348224 where: bonds (distance) C4'-P energy: -123.488 bonds (distance) P-C4' energy: -138.232 flat angles C4'-P-C4' energy: -139.917 flat angles P-C4'-P energy: -92.190 tors. eta vs tors. theta energy: -157.522 Dist. restrs. and SS energy: 11.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1964.837940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.837940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.315837 (E_RNA) where: Base-Base interactions energy: -1344.364 where: short stacking energy: -553.849 Base-Backbone interact. energy: -0.558 local terms energy: -622.393673 where: bonds (distance) C4'-P energy: -96.980 bonds (distance) P-C4' energy: -135.094 flat angles C4'-P-C4' energy: -143.919 flat angles P-C4'-P energy: -87.575 tors. eta vs tors. theta energy: -158.825 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: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1850.154029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.154029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.241862 (E_RNA) where: Base-Base interactions energy: -1217.545 where: short stacking energy: -496.521 Base-Backbone interact. energy: 3.607 local terms energy: -639.303530 where: bonds (distance) C4'-P energy: -136.948 bonds (distance) P-C4' energy: -131.373 flat angles C4'-P-C4' energy: -155.099 flat angles P-C4'-P energy: -91.337 tors. eta vs tors. theta energy: -124.548 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2979.449724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.449724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.309780 (E_RNA) where: Base-Base interactions energy: -2075.820 where: short stacking energy: -873.073 Base-Backbone interact. energy: -4.596 local terms energy: -899.893491 where: bonds (distance) C4'-P energy: -147.064 bonds (distance) P-C4' energy: -176.511 flat angles C4'-P-C4' energy: -195.591 flat angles P-C4'-P energy: -120.993 tors. eta vs tors. theta energy: -259.736 Dist. restrs. and SS energy: 0.860 (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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2804.647337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.647337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.874853 (E_RNA) where: Base-Base interactions energy: -1933.095 where: short stacking energy: -778.691 Base-Backbone interact. energy: -1.122 local terms energy: -871.657720 where: bonds (distance) C4'-P energy: -165.224 bonds (distance) P-C4' energy: -161.471 flat angles C4'-P-C4' energy: -191.429 flat angles P-C4'-P energy: -111.747 tors. eta vs tors. theta energy: -241.787 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2735.765778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.765778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.899023 (E_RNA) where: Base-Base interactions energy: -1917.811 where: short stacking energy: -805.577 Base-Backbone interact. energy: -2.258 local terms energy: -816.829866 where: bonds (distance) C4'-P energy: -144.913 bonds (distance) P-C4' energy: -156.830 flat angles C4'-P-C4' energy: -157.978 flat angles P-C4'-P energy: -119.266 tors. eta vs tors. theta energy: -237.843 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2574.770492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.770492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.516858 (E_RNA) where: Base-Base interactions energy: -1786.563 where: short stacking energy: -771.599 Base-Backbone interact. energy: 3.335 local terms energy: -793.288250 where: bonds (distance) C4'-P energy: -139.986 bonds (distance) P-C4' energy: -141.251 flat angles C4'-P-C4' energy: -174.451 flat angles P-C4'-P energy: -105.866 tors. eta vs tors. theta energy: -231.733 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2321.980197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.980197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.424008 (E_RNA) where: Base-Base interactions energy: -1550.545 where: short stacking energy: -656.675 Base-Backbone interact. energy: 2.082 local terms energy: -776.961468 where: bonds (distance) C4'-P energy: -147.157 bonds (distance) P-C4' energy: -168.924 flat angles C4'-P-C4' energy: -165.918 flat angles P-C4'-P energy: -107.108 tors. eta vs tors. theta energy: -187.855 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: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2287.969376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.969376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.483353 (E_RNA) where: Base-Base interactions energy: -1587.496 where: short stacking energy: -653.933 Base-Backbone interact. energy: 1.847 local terms energy: -706.834529 where: bonds (distance) C4'-P energy: -134.206 bonds (distance) P-C4' energy: -131.246 flat angles C4'-P-C4' energy: -159.923 flat angles P-C4'-P energy: -103.404 tors. eta vs tors. theta energy: -178.055 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -2164.381860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.381860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.401380 (E_RNA) where: Base-Base interactions energy: -1466.873 where: short stacking energy: -610.589 Base-Backbone interact. energy: -2.299 local terms energy: -697.229595 where: bonds (distance) C4'-P energy: -125.390 bonds (distance) P-C4' energy: -154.332 flat angles C4'-P-C4' energy: -154.460 flat angles P-C4'-P energy: -109.068 tors. eta vs tors. theta energy: -153.979 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1975.061445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.061445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.674773 (E_RNA) where: Base-Base interactions energy: -1358.245 where: short stacking energy: -544.102 Base-Backbone interact. energy: -3.625 local terms energy: -614.805655 where: bonds (distance) C4'-P energy: -112.604 bonds (distance) P-C4' energy: -141.838 flat angles C4'-P-C4' energy: -136.526 flat angles P-C4'-P energy: -82.687 tors. eta vs tors. theta energy: -141.150 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1925.689663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.689663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.974679 (E_RNA) where: Base-Base interactions energy: -1313.682 where: short stacking energy: -570.530 Base-Backbone interact. energy: 1.434 local terms energy: -618.727169 where: bonds (distance) C4'-P energy: -121.378 bonds (distance) P-C4' energy: -106.716 flat angles C4'-P-C4' energy: -154.147 flat angles P-C4'-P energy: -101.161 tors. eta vs tors. theta energy: -135.325 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1897.590117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.590117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.409553 (E_RNA) where: Base-Base interactions energy: -1293.108 where: short stacking energy: -533.716 Base-Backbone interact. energy: -0.264 local terms energy: -607.037391 where: bonds (distance) C4'-P energy: -119.742 bonds (distance) P-C4' energy: -126.831 flat angles C4'-P-C4' energy: -129.981 flat angles P-C4'-P energy: -94.389 tors. eta vs tors. theta energy: -136.094 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2966.898519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.898519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.824220 (E_RNA) where: Base-Base interactions energy: -2050.799 where: short stacking energy: -867.675 Base-Backbone interact. energy: 5.814 local terms energy: -922.838354 where: bonds (distance) C4'-P energy: -160.324 bonds (distance) P-C4' energy: -168.735 flat angles C4'-P-C4' energy: -186.821 flat angles P-C4'-P energy: -138.678 tors. eta vs tors. theta energy: -268.280 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2821.278129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.278129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.668343 (E_RNA) where: Base-Base interactions energy: -1956.204 where: short stacking energy: -779.998 Base-Backbone interact. energy: -2.710 local terms energy: -863.753709 where: bonds (distance) C4'-P energy: -159.123 bonds (distance) P-C4' energy: -165.021 flat angles C4'-P-C4' energy: -189.930 flat angles P-C4'-P energy: -109.712 tors. eta vs tors. theta energy: -239.968 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2741.265519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.265519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.431120 (E_RNA) where: Base-Base interactions energy: -1903.845 where: short stacking energy: -774.112 Base-Backbone interact. energy: -4.292 local terms energy: -834.294064 where: bonds (distance) C4'-P energy: -156.971 bonds (distance) P-C4' energy: -144.170 flat angles C4'-P-C4' energy: -188.637 flat angles P-C4'-P energy: -105.552 tors. eta vs tors. theta energy: -238.963 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2549.599923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.599923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.267011 (E_RNA) where: Base-Base interactions energy: -1754.166 where: short stacking energy: -741.090 Base-Backbone interact. energy: 0.759 local terms energy: -798.859884 where: bonds (distance) C4'-P energy: -139.122 bonds (distance) P-C4' energy: -157.888 flat angles C4'-P-C4' energy: -170.915 flat angles P-C4'-P energy: -105.703 tors. eta vs tors. theta energy: -225.232 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2347.628477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.628477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.391287 (E_RNA) where: Base-Base interactions energy: -1616.174 where: short stacking energy: -690.535 Base-Backbone interact. energy: 3.541 local terms energy: -737.758778 where: bonds (distance) C4'-P energy: -138.041 bonds (distance) P-C4' energy: -150.131 flat angles C4'-P-C4' energy: -160.314 flat angles P-C4'-P energy: -104.835 tors. eta vs tors. theta energy: -184.437 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -2232.033902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.033902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.670686 (E_RNA) where: Base-Base interactions energy: -1541.416 where: short stacking energy: -650.545 Base-Backbone interact. energy: -6.389 local terms energy: -685.865141 where: bonds (distance) C4'-P energy: -128.986 bonds (distance) P-C4' energy: -138.096 flat angles C4'-P-C4' energy: -164.388 flat angles P-C4'-P energy: -84.032 tors. eta vs tors. theta energy: -170.364 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -2181.142319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.142319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.529116 (E_RNA) where: Base-Base interactions energy: -1462.491 where: short stacking energy: -599.181 Base-Backbone interact. energy: 2.343 local terms energy: -723.381204 where: bonds (distance) C4'-P energy: -130.467 bonds (distance) P-C4' energy: -155.584 flat angles C4'-P-C4' energy: -155.547 flat angles P-C4'-P energy: -106.684 tors. eta vs tors. theta energy: -175.100 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: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1972.876963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.876963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.732781 (E_RNA) where: Base-Base interactions energy: -1331.234 where: short stacking energy: -575.901 Base-Backbone interact. energy: 1.901 local terms energy: -647.399833 where: bonds (distance) C4'-P energy: -115.513 bonds (distance) P-C4' energy: -144.405 flat angles C4'-P-C4' energy: -155.605 flat angles P-C4'-P energy: -87.324 tors. eta vs tors. theta energy: -144.553 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: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1955.129857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.129857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.051432 (E_RNA) where: Base-Base interactions energy: -1315.626 where: short stacking energy: -537.862 Base-Backbone interact. energy: -1.704 local terms energy: -641.721735 where: bonds (distance) C4'-P energy: -146.407 bonds (distance) P-C4' energy: -133.449 flat angles C4'-P-C4' energy: -147.160 flat angles P-C4'-P energy: -76.737 tors. eta vs tors. theta energy: -137.969 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1845.738560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.738560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.916693 (E_RNA) where: Base-Base interactions energy: -1260.799 where: short stacking energy: -530.377 Base-Backbone interact. energy: -2.522 local terms energy: -585.595522 where: bonds (distance) C4'-P energy: -113.033 bonds (distance) P-C4' energy: -126.820 flat angles C4'-P-C4' energy: -136.132 flat angles P-C4'-P energy: -81.094 tors. eta vs tors. theta energy: -128.516 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: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2949.486525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.486525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.907674 (E_RNA) where: Base-Base interactions energy: -2066.061 where: short stacking energy: -856.130 Base-Backbone interact. energy: -3.751 local terms energy: -881.095803 where: bonds (distance) C4'-P energy: -159.105 bonds (distance) P-C4' energy: -158.768 flat angles C4'-P-C4' energy: -184.994 flat angles P-C4'-P energy: -117.116 tors. eta vs tors. theta energy: -261.113 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2806.328663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.328663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.324850 (E_RNA) where: Base-Base interactions energy: -1978.058 where: short stacking energy: -820.582 Base-Backbone interact. energy: 1.695 local terms energy: -831.961736 where: bonds (distance) C4'-P energy: -132.099 bonds (distance) P-C4' energy: -154.434 flat angles C4'-P-C4' energy: -189.499 flat angles P-C4'-P energy: -114.279 tors. eta vs tors. theta energy: -241.651 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: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2713.195028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.195028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.060577 (E_RNA) where: Base-Base interactions energy: -1850.473 where: short stacking energy: -777.770 Base-Backbone interact. energy: -2.389 local terms energy: -862.198494 where: bonds (distance) C4'-P energy: -164.726 bonds (distance) P-C4' energy: -172.322 flat angles C4'-P-C4' energy: -196.789 flat angles P-C4'-P energy: -111.245 tors. eta vs tors. theta energy: -217.116 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2572.511355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.511355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.372464 (E_RNA) where: Base-Base interactions energy: -1792.023 where: short stacking energy: -762.186 Base-Backbone interact. energy: -4.066 local terms energy: -778.283077 where: bonds (distance) C4'-P energy: -133.014 bonds (distance) P-C4' energy: -151.946 flat angles C4'-P-C4' energy: -156.203 flat angles P-C4'-P energy: -110.163 tors. eta vs tors. theta energy: -226.957 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2334.089568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.089568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.941188 (E_RNA) where: Base-Base interactions energy: -1566.122 where: short stacking energy: -675.693 Base-Backbone interact. energy: -2.401 local terms energy: -767.417768 where: bonds (distance) C4'-P energy: -144.257 bonds (distance) P-C4' energy: -153.283 flat angles C4'-P-C4' energy: -168.171 flat angles P-C4'-P energy: -120.268 tors. eta vs tors. theta energy: -181.438 Dist. restrs. and SS energy: 1.852 (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: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -2292.955069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.955069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.180706 (E_RNA) where: Base-Base interactions energy: -1589.067 where: short stacking energy: -638.978 Base-Backbone interact. energy: -6.149 local terms energy: -699.965263 where: bonds (distance) C4'-P energy: -121.529 bonds (distance) P-C4' energy: -139.565 flat angles C4'-P-C4' energy: -159.139 flat angles P-C4'-P energy: -100.089 tors. eta vs tors. theta energy: -179.643 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -2184.678012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.678012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.194163 (E_RNA) where: Base-Base interactions energy: -1471.596 where: short stacking energy: -612.963 Base-Backbone interact. energy: 3.037 local terms energy: -718.634547 where: bonds (distance) C4'-P energy: -146.257 bonds (distance) P-C4' energy: -139.230 flat angles C4'-P-C4' energy: -153.877 flat angles P-C4'-P energy: -113.507 tors. eta vs tors. theta energy: -165.764 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -2051.360139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.360139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.788610 (E_RNA) where: Base-Base interactions energy: -1375.013 where: short stacking energy: -569.994 Base-Backbone interact. energy: -4.019 local terms energy: -674.756656 where: bonds (distance) C4'-P energy: -130.343 bonds (distance) P-C4' energy: -143.539 flat angles C4'-P-C4' energy: -147.966 flat angles P-C4'-P energy: -109.638 tors. eta vs tors. theta energy: -143.270 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: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1942.155986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.155986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.469191 (E_RNA) where: Base-Base interactions energy: -1298.490 where: short stacking energy: -549.807 Base-Backbone interact. energy: -3.302 local terms energy: -643.676873 where: bonds (distance) C4'-P energy: -121.700 bonds (distance) P-C4' energy: -141.876 flat angles C4'-P-C4' energy: -148.236 flat angles P-C4'-P energy: -93.903 tors. eta vs tors. theta energy: -137.962 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1817.888154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.888154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.819533 (E_RNA) where: Base-Base interactions energy: -1218.471 where: short stacking energy: -521.194 Base-Backbone interact. energy: -0.161 local terms energy: -605.187724 where: bonds (distance) C4'-P energy: -134.635 bonds (distance) P-C4' energy: -116.497 flat angles C4'-P-C4' energy: -147.237 flat angles P-C4'-P energy: -71.883 tors. eta vs tors. theta energy: -134.935 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2951.784612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.784612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.840690 (E_RNA) where: Base-Base interactions energy: -2073.250 where: short stacking energy: -872.654 Base-Backbone interact. energy: 2.038 local terms energy: -882.629592 where: bonds (distance) C4'-P energy: -142.418 bonds (distance) P-C4' energy: -169.515 flat angles C4'-P-C4' energy: -191.758 flat angles P-C4'-P energy: -114.627 tors. eta vs tors. theta energy: -264.311 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: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2794.936032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.936032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.621214 (E_RNA) where: Base-Base interactions energy: -1943.559 where: short stacking energy: -795.267 Base-Backbone interact. energy: -2.605 local terms energy: -850.456721 where: bonds (distance) C4'-P energy: -152.486 bonds (distance) P-C4' energy: -159.176 flat angles C4'-P-C4' energy: -185.272 flat angles P-C4'-P energy: -127.610 tors. eta vs tors. theta energy: -225.914 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2699.332152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.332152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.782618 (E_RNA) where: Base-Base interactions energy: -1886.387 where: short stacking energy: -789.781 Base-Backbone interact. energy: -0.911 local terms energy: -813.484422 where: bonds (distance) C4'-P energy: -155.351 bonds (distance) P-C4' energy: -146.826 flat angles C4'-P-C4' energy: -171.519 flat angles P-C4'-P energy: -117.378 tors. eta vs tors. theta energy: -222.410 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2576.500502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.500502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.493077 (E_RNA) where: Base-Base interactions energy: -1781.041 where: short stacking energy: -745.965 Base-Backbone interact. energy: 0.768 local terms energy: -798.220421 where: bonds (distance) C4'-P energy: -148.247 bonds (distance) P-C4' energy: -156.664 flat angles C4'-P-C4' energy: -170.910 flat angles P-C4'-P energy: -103.169 tors. eta vs tors. theta energy: -219.231 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2367.767256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.767256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.618175 (E_RNA) where: Base-Base interactions energy: -1585.848 where: short stacking energy: -704.434 Base-Backbone interact. energy: -0.714 local terms energy: -783.056025 where: bonds (distance) C4'-P energy: -139.858 bonds (distance) P-C4' energy: -169.327 flat angles C4'-P-C4' energy: -176.312 flat angles P-C4'-P energy: -100.839 tors. eta vs tors. theta energy: -196.720 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -2274.336446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.336446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.513078 (E_RNA) where: Base-Base interactions energy: -1525.633 where: short stacking energy: -662.919 Base-Backbone interact. energy: -1.487 local terms energy: -748.392784 where: bonds (distance) C4'-P energy: -143.206 bonds (distance) P-C4' energy: -145.730 flat angles C4'-P-C4' energy: -169.136 flat angles P-C4'-P energy: -95.795 tors. eta vs tors. theta energy: -194.526 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -2154.319723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.319723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.566179 (E_RNA) where: Base-Base interactions energy: -1463.257 where: short stacking energy: -616.546 Base-Backbone interact. energy: -4.475 local terms energy: -688.835077 where: bonds (distance) C4'-P energy: -124.808 bonds (distance) P-C4' energy: -146.537 flat angles C4'-P-C4' energy: -142.981 flat angles P-C4'-P energy: -108.918 tors. eta vs tors. theta energy: -165.591 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1980.854101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.854101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.107187 (E_RNA) where: Base-Base interactions energy: -1338.968 where: short stacking energy: -552.859 Base-Backbone interact. energy: 3.952 local terms energy: -650.091002 where: bonds (distance) C4'-P energy: -127.350 bonds (distance) P-C4' energy: -132.227 flat angles C4'-P-C4' energy: -149.573 flat angles P-C4'-P energy: -90.530 tors. eta vs tors. theta energy: -150.411 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1926.147227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.147227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.894119 (E_RNA) where: Base-Base interactions energy: -1310.499 where: short stacking energy: -547.060 Base-Backbone interact. energy: -0.709 local terms energy: -617.685848 where: bonds (distance) C4'-P energy: -141.433 bonds (distance) P-C4' energy: -145.817 flat angles C4'-P-C4' energy: -130.435 flat angles P-C4'-P energy: -68.520 tors. eta vs tors. theta energy: -131.481 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: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1835.192530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.192530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.573109 (E_RNA) where: Base-Base interactions energy: -1255.849 where: short stacking energy: -524.396 Base-Backbone interact. energy: -2.200 local terms energy: -583.523512 where: bonds (distance) C4'-P energy: -120.579 bonds (distance) P-C4' energy: -131.438 flat angles C4'-P-C4' energy: -126.780 flat angles P-C4'-P energy: -77.716 tors. eta vs tors. theta energy: -127.011 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: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2937.682126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.682126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.434548 (E_RNA) where: Base-Base interactions energy: -2038.704 where: short stacking energy: -873.746 Base-Backbone interact. energy: -1.725 local terms energy: -899.005475 where: bonds (distance) C4'-P energy: -168.608 bonds (distance) P-C4' energy: -155.848 flat angles C4'-P-C4' energy: -183.957 flat angles P-C4'-P energy: -125.823 tors. eta vs tors. theta energy: -264.770 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2787.392360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.392360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.402210 (E_RNA) where: Base-Base interactions energy: -1945.724 where: short stacking energy: -787.245 Base-Backbone interact. energy: -3.805 local terms energy: -838.873207 where: bonds (distance) C4'-P energy: -152.854 bonds (distance) P-C4' energy: -169.807 flat angles C4'-P-C4' energy: -176.655 flat angles P-C4'-P energy: -112.961 tors. eta vs tors. theta energy: -226.596 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2693.930654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.930654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.481995 (E_RNA) where: Base-Base interactions energy: -1892.360 where: short stacking energy: -785.267 Base-Backbone interact. energy: -0.566 local terms energy: -802.556523 where: bonds (distance) C4'-P energy: -143.426 bonds (distance) P-C4' energy: -134.076 flat angles C4'-P-C4' energy: -177.548 flat angles P-C4'-P energy: -114.610 tors. eta vs tors. theta energy: -232.897 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2578.150926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.150926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.442982 (E_RNA) where: Base-Base interactions energy: -1795.699 where: short stacking energy: -753.522 Base-Backbone interact. energy: 1.559 local terms energy: -786.303536 where: bonds (distance) C4'-P energy: -129.983 bonds (distance) P-C4' energy: -144.007 flat angles C4'-P-C4' energy: -181.631 flat angles P-C4'-P energy: -107.787 tors. eta vs tors. theta energy: -222.895 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2386.194596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.194596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.060831 (E_RNA) where: Base-Base interactions energy: -1620.694 where: short stacking energy: -663.989 Base-Backbone interact. energy: 2.475 local terms energy: -770.841818 where: bonds (distance) C4'-P energy: -150.638 bonds (distance) P-C4' energy: -152.863 flat angles C4'-P-C4' energy: -165.856 flat angles P-C4'-P energy: -118.486 tors. eta vs tors. theta energy: -182.999 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -2246.280104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.280104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.678598 (E_RNA) where: Base-Base interactions energy: -1546.709 where: short stacking energy: -635.457 Base-Backbone interact. energy: -0.704 local terms energy: -701.265346 where: bonds (distance) C4'-P energy: -141.574 bonds (distance) P-C4' energy: -147.266 flat angles C4'-P-C4' energy: -141.071 flat angles P-C4'-P energy: -91.766 tors. eta vs tors. theta energy: -179.588 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -2180.701932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.701932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.711824 (E_RNA) where: Base-Base interactions energy: -1485.241 where: short stacking energy: -621.307 Base-Backbone interact. energy: -4.110 local terms energy: -693.360994 where: bonds (distance) C4'-P energy: -122.765 bonds (distance) P-C4' energy: -147.427 flat angles C4'-P-C4' energy: -163.950 flat angles P-C4'-P energy: -99.192 tors. eta vs tors. theta energy: -160.027 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1959.307614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.307614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.632258 (E_RNA) where: Base-Base interactions energy: -1346.691 where: short stacking energy: -570.105 Base-Backbone interact. energy: -3.235 local terms energy: -611.705709 where: bonds (distance) C4'-P energy: -114.466 bonds (distance) P-C4' energy: -126.657 flat angles C4'-P-C4' energy: -135.912 flat angles P-C4'-P energy: -94.743 tors. eta vs tors. theta energy: -139.928 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: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1938.793843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.793843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.158053 (E_RNA) where: Base-Base interactions energy: -1343.400 where: short stacking energy: -519.374 Base-Backbone interact. energy: 0.567 local terms energy: -598.325469 where: bonds (distance) C4'-P energy: -115.843 bonds (distance) P-C4' energy: -118.447 flat angles C4'-P-C4' energy: -135.632 flat angles P-C4'-P energy: -99.642 tors. eta vs tors. theta energy: -128.763 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: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1841.116109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.116109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.549713 (E_RNA) where: Base-Base interactions energy: -1250.209 where: short stacking energy: -522.402 Base-Backbone interact. energy: -0.306 local terms energy: -596.035213 where: bonds (distance) C4'-P energy: -112.546 bonds (distance) P-C4' energy: -137.630 flat angles C4'-P-C4' energy: -139.420 flat angles P-C4'-P energy: -80.027 tors. eta vs tors. theta energy: -126.412 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2994.973066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.973066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.024462 (E_RNA) where: Base-Base interactions energy: -2116.119 where: short stacking energy: -893.454 Base-Backbone interact. energy: -1.468 local terms energy: -878.436843 where: bonds (distance) C4'-P energy: -146.802 bonds (distance) P-C4' energy: -158.852 flat angles C4'-P-C4' energy: -178.896 flat angles P-C4'-P energy: -125.027 tors. eta vs tors. theta energy: -268.860 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2787.255855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.255855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.908859 (E_RNA) where: Base-Base interactions energy: -1935.453 where: short stacking energy: -799.664 Base-Backbone interact. energy: -3.645 local terms energy: -849.811453 where: bonds (distance) C4'-P energy: -152.835 bonds (distance) P-C4' energy: -150.340 flat angles C4'-P-C4' energy: -189.874 flat angles P-C4'-P energy: -122.426 tors. eta vs tors. theta energy: -234.338 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2716.446186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.446186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.989843 (E_RNA) where: Base-Base interactions energy: -1891.480 where: short stacking energy: -776.057 Base-Backbone interact. energy: -1.769 local terms energy: -824.741185 where: bonds (distance) C4'-P energy: -141.746 bonds (distance) P-C4' energy: -161.639 flat angles C4'-P-C4' energy: -178.555 flat angles P-C4'-P energy: -111.564 tors. eta vs tors. theta energy: -231.237 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2555.205317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.205317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.605180 (E_RNA) where: Base-Base interactions energy: -1743.598 where: short stacking energy: -714.080 Base-Backbone interact. energy: -3.782 local terms energy: -809.225420 where: bonds (distance) C4'-P energy: -167.269 bonds (distance) P-C4' energy: -152.202 flat angles C4'-P-C4' energy: -165.585 flat angles P-C4'-P energy: -119.281 tors. eta vs tors. theta energy: -204.889 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2407.447276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.447276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.891056 (E_RNA) where: Base-Base interactions energy: -1628.941 where: short stacking energy: -701.397 Base-Backbone interact. energy: -2.810 local terms energy: -779.139552 where: bonds (distance) C4'-P energy: -141.428 bonds (distance) P-C4' energy: -138.400 flat angles C4'-P-C4' energy: -171.904 flat angles P-C4'-P energy: -123.704 tors. eta vs tors. theta energy: -203.704 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: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -2260.430856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.430856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.838516 (E_RNA) where: Base-Base interactions energy: -1530.671 where: short stacking energy: -666.311 Base-Backbone interact. energy: 2.315 local terms energy: -734.481930 where: bonds (distance) C4'-P energy: -139.123 bonds (distance) P-C4' energy: -154.373 flat angles C4'-P-C4' energy: -162.949 flat angles P-C4'-P energy: -78.415 tors. eta vs tors. theta energy: -199.622 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -2200.458049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.458049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.000186 (E_RNA) where: Base-Base interactions energy: -1519.614 where: short stacking energy: -679.356 Base-Backbone interact. energy: -1.418 local terms energy: -681.968640 where: bonds (distance) C4'-P energy: -131.169 bonds (distance) P-C4' energy: -124.858 flat angles C4'-P-C4' energy: -139.869 flat angles P-C4'-P energy: -103.903 tors. eta vs tors. theta energy: -182.169 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1990.940973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.940973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.030851 (E_RNA) where: Base-Base interactions energy: -1368.122 where: short stacking energy: -574.528 Base-Backbone interact. energy: 3.939 local terms energy: -629.847674 where: bonds (distance) C4'-P energy: -126.224 bonds (distance) P-C4' energy: -142.482 flat angles C4'-P-C4' energy: -122.786 flat angles P-C4'-P energy: -96.532 tors. eta vs tors. theta energy: -141.823 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1920.380512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.380512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.246806 (E_RNA) where: Base-Base interactions energy: -1318.709 where: short stacking energy: -554.035 Base-Backbone interact. energy: 0.166 local terms energy: -604.703485 where: bonds (distance) C4'-P energy: -105.303 bonds (distance) P-C4' energy: -116.490 flat angles C4'-P-C4' energy: -148.173 flat angles P-C4'-P energy: -100.289 tors. eta vs tors. theta energy: -134.449 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1842.407853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.407853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.403477 (E_RNA) where: Base-Base interactions energy: -1279.900 where: short stacking energy: -512.994 Base-Backbone interact. energy: 2.779 local terms energy: -573.282426 where: bonds (distance) C4'-P energy: -112.094 bonds (distance) P-C4' energy: -118.980 flat angles C4'-P-C4' energy: -142.100 flat angles P-C4'-P energy: -82.614 tors. eta vs tors. theta energy: -117.493 Dist. restrs. and SS energy: 7.996 (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: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2985.386845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.386845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.914449 (E_RNA) where: Base-Base interactions energy: -2086.056 where: short stacking energy: -871.330 Base-Backbone interact. energy: -3.530 local terms energy: -897.329009 where: bonds (distance) C4'-P energy: -157.230 bonds (distance) P-C4' energy: -169.196 flat angles C4'-P-C4' energy: -188.262 flat angles P-C4'-P energy: -122.253 tors. eta vs tors. theta energy: -260.388 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2817.084787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.084787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.088614 (E_RNA) where: Base-Base interactions energy: -1957.983 where: short stacking energy: -810.349 Base-Backbone interact. energy: -5.912 local terms energy: -854.193994 where: bonds (distance) C4'-P energy: -164.104 bonds (distance) P-C4' energy: -160.446 flat angles C4'-P-C4' energy: -180.948 flat angles P-C4'-P energy: -118.994 tors. eta vs tors. theta energy: -229.702 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2742.578438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.578438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.197378 (E_RNA) where: Base-Base interactions energy: -1927.263 where: short stacking energy: -808.761 Base-Backbone interact. energy: -3.900 local terms energy: -813.034040 where: bonds (distance) C4'-P energy: -155.951 bonds (distance) P-C4' energy: -138.418 flat angles C4'-P-C4' energy: -162.810 flat angles P-C4'-P energy: -121.634 tors. eta vs tors. theta energy: -234.220 Dist. restrs. and SS energy: 1.619 (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: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2557.110625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.110625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.222371 (E_RNA) where: Base-Base interactions energy: -1774.731 where: short stacking energy: -742.632 Base-Backbone interact. energy: -0.454 local terms energy: -784.037952 where: bonds (distance) C4'-P energy: -139.917 bonds (distance) P-C4' energy: -153.946 flat angles C4'-P-C4' energy: -171.301 flat angles P-C4'-P energy: -113.728 tors. eta vs tors. theta energy: -205.146 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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2398.383086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.383086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.300536 (E_RNA) where: Base-Base interactions energy: -1643.848 where: short stacking energy: -694.794 Base-Backbone interact. energy: -0.289 local terms energy: -757.163484 where: bonds (distance) C4'-P energy: -144.415 bonds (distance) P-C4' energy: -157.748 flat angles C4'-P-C4' energy: -168.688 flat angles P-C4'-P energy: -90.453 tors. eta vs tors. theta energy: -195.860 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -2312.491756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.491756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.545097 (E_RNA) where: Base-Base interactions energy: -1589.882 where: short stacking energy: -675.800 Base-Backbone interact. energy: -2.884 local terms energy: -721.779657 where: bonds (distance) C4'-P energy: -137.305 bonds (distance) P-C4' energy: -147.602 flat angles C4'-P-C4' energy: -160.504 flat angles P-C4'-P energy: -87.839 tors. eta vs tors. theta energy: -188.531 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: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -2133.745508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.745508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.371188 (E_RNA) where: Base-Base interactions energy: -1473.931 where: short stacking energy: -602.073 Base-Backbone interact. energy: -1.793 local terms energy: -660.646946 where: bonds (distance) C4'-P energy: -114.313 bonds (distance) P-C4' energy: -142.188 flat angles C4'-P-C4' energy: -155.793 flat angles P-C4'-P energy: -93.694 tors. eta vs tors. theta energy: -154.660 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -2049.362379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.362379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.664959 (E_RNA) where: Base-Base interactions energy: -1393.183 where: short stacking energy: -589.195 Base-Backbone interact. energy: -1.648 local terms energy: -657.833253 where: bonds (distance) C4'-P energy: -113.406 bonds (distance) P-C4' energy: -142.879 flat angles C4'-P-C4' energy: -151.700 flat angles P-C4'-P energy: -97.948 tors. eta vs tors. theta energy: -151.899 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: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1933.172874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.172874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.286472 (E_RNA) where: Base-Base interactions energy: -1320.867 where: short stacking energy: -550.753 Base-Backbone interact. energy: -0.089 local terms energy: -614.330113 where: bonds (distance) C4'-P energy: -107.932 bonds (distance) P-C4' energy: -140.625 flat angles C4'-P-C4' energy: -136.790 flat angles P-C4'-P energy: -84.060 tors. eta vs tors. theta energy: -144.923 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: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1841.854416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.854416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.634152 (E_RNA) where: Base-Base interactions energy: -1229.182 where: short stacking energy: -514.458 Base-Backbone interact. energy: -1.359 local terms energy: -614.093149 where: bonds (distance) C4'-P energy: -131.046 bonds (distance) P-C4' energy: -132.484 flat angles C4'-P-C4' energy: -157.462 flat angles P-C4'-P energy: -60.949 tors. eta vs tors. theta energy: -132.152 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2942.083415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.083415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.997082 (E_RNA) where: Base-Base interactions energy: -2042.204 where: short stacking energy: -851.707 Base-Backbone interact. energy: -3.366 local terms energy: -897.426844 where: bonds (distance) C4'-P energy: -163.424 bonds (distance) P-C4' energy: -170.541 flat angles C4'-P-C4' energy: -186.835 flat angles P-C4'-P energy: -116.293 tors. eta vs tors. theta energy: -260.333 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2806.401434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.401434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.742328 (E_RNA) where: Base-Base interactions energy: -1960.142 where: short stacking energy: -816.109 Base-Backbone interact. energy: -3.228 local terms energy: -844.372079 where: bonds (distance) C4'-P energy: -141.571 bonds (distance) P-C4' energy: -152.626 flat angles C4'-P-C4' energy: -183.437 flat angles P-C4'-P energy: -130.650 tors. eta vs tors. theta energy: -236.088 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2737.474812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.474812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.696279 (E_RNA) where: Base-Base interactions energy: -1896.146 where: short stacking energy: -772.186 Base-Backbone interact. energy: -5.740 local terms energy: -836.809490 where: bonds (distance) C4'-P energy: -151.145 bonds (distance) P-C4' energy: -147.776 flat angles C4'-P-C4' energy: -178.101 flat angles P-C4'-P energy: -123.308 tors. eta vs tors. theta energy: -236.479 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2574.342790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.342790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.570145 (E_RNA) where: Base-Base interactions energy: -1768.548 where: short stacking energy: -764.358 Base-Backbone interact. energy: -0.921 local terms energy: -807.100862 where: bonds (distance) C4'-P energy: -134.902 bonds (distance) P-C4' energy: -160.364 flat angles C4'-P-C4' energy: -173.964 flat angles P-C4'-P energy: -113.225 tors. eta vs tors. theta energy: -224.645 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2384.659300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.659300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.895684 (E_RNA) where: Base-Base interactions energy: -1631.915 where: short stacking energy: -696.985 Base-Backbone interact. energy: -2.878 local terms energy: -752.102525 where: bonds (distance) C4'-P energy: -133.550 bonds (distance) P-C4' energy: -140.553 flat angles C4'-P-C4' energy: -160.780 flat angles P-C4'-P energy: -114.953 tors. eta vs tors. theta energy: -202.267 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -2307.859906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.859906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.471553 (E_RNA) where: Base-Base interactions energy: -1584.823 where: short stacking energy: -674.095 Base-Backbone interact. energy: -0.401 local terms energy: -724.247180 where: bonds (distance) C4'-P energy: -135.910 bonds (distance) P-C4' energy: -136.196 flat angles C4'-P-C4' energy: -140.222 flat angles P-C4'-P energy: -115.848 tors. eta vs tors. theta energy: -196.070 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -2178.641816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.641816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.414877 (E_RNA) where: Base-Base interactions energy: -1495.647 where: short stacking energy: -628.062 Base-Backbone interact. energy: -0.173 local terms energy: -685.595056 where: bonds (distance) C4'-P energy: -132.276 bonds (distance) P-C4' energy: -140.095 flat angles C4'-P-C4' energy: -145.530 flat angles P-C4'-P energy: -100.974 tors. eta vs tors. theta energy: -166.721 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -2012.530086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.530086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.178933 (E_RNA) where: Base-Base interactions energy: -1373.591 where: short stacking energy: -577.459 Base-Backbone interact. energy: -2.480 local terms energy: -638.107534 where: bonds (distance) C4'-P energy: -129.692 bonds (distance) P-C4' energy: -120.848 flat angles C4'-P-C4' energy: -144.288 flat angles P-C4'-P energy: -92.315 tors. eta vs tors. theta energy: -150.963 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: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1958.099663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.099663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.824216 (E_RNA) where: Base-Base interactions energy: -1353.368 where: short stacking energy: -562.193 Base-Backbone interact. energy: -0.545 local terms energy: -606.911907 where: bonds (distance) C4'-P energy: -122.195 bonds (distance) P-C4' energy: -125.029 flat angles C4'-P-C4' energy: -126.751 flat angles P-C4'-P energy: -91.739 tors. eta vs tors. theta energy: -141.198 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: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1867.562539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.562539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.711405 (E_RNA) where: Base-Base interactions energy: -1246.084 where: short stacking energy: -531.218 Base-Backbone interact. energy: 3.815 local terms energy: -629.441592 where: bonds (distance) C4'-P energy: -140.617 bonds (distance) P-C4' energy: -137.714 flat angles C4'-P-C4' energy: -127.364 flat angles P-C4'-P energy: -79.302 tors. eta vs tors. theta energy: -144.445 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2943.765083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.765083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.748773 (E_RNA) where: Base-Base interactions energy: -2068.456 where: short stacking energy: -856.157 Base-Backbone interact. energy: 2.271 local terms energy: -878.564145 where: bonds (distance) C4'-P energy: -150.851 bonds (distance) P-C4' energy: -166.392 flat angles C4'-P-C4' energy: -185.546 flat angles P-C4'-P energy: -113.909 tors. eta vs tors. theta energy: -261.866 Dist. restrs. and SS energy: 0.984 (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: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2824.015541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.015541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.895733 (E_RNA) where: Base-Base interactions energy: -1960.722 where: short stacking energy: -824.617 Base-Backbone interact. energy: -4.133 local terms energy: -862.040670 where: bonds (distance) C4'-P energy: -141.098 bonds (distance) P-C4' energy: -162.546 flat angles C4'-P-C4' energy: -186.962 flat angles P-C4'-P energy: -125.087 tors. eta vs tors. theta energy: -246.347 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: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2729.087426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.087426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.756543 (E_RNA) where: Base-Base interactions energy: -1863.022 where: short stacking energy: -788.443 Base-Backbone interact. energy: -2.743 local terms energy: -864.991604 where: bonds (distance) C4'-P energy: -154.533 bonds (distance) P-C4' energy: -160.205 flat angles C4'-P-C4' energy: -181.197 flat angles P-C4'-P energy: -126.963 tors. eta vs tors. theta energy: -242.093 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2604.222504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.222504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.553076 (E_RNA) where: Base-Base interactions energy: -1792.493 where: short stacking energy: -768.985 Base-Backbone interact. energy: -5.136 local terms energy: -808.923526 where: bonds (distance) C4'-P energy: -144.769 bonds (distance) P-C4' energy: -144.981 flat angles C4'-P-C4' energy: -166.079 flat angles P-C4'-P energy: -128.680 tors. eta vs tors. theta energy: -224.414 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2447.027720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.027720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.224815 (E_RNA) where: Base-Base interactions energy: -1695.676 where: short stacking energy: -734.877 Base-Backbone interact. energy: -0.324 local terms energy: -753.224948 where: bonds (distance) C4'-P energy: -132.245 bonds (distance) P-C4' energy: -159.078 flat angles C4'-P-C4' energy: -161.916 flat angles P-C4'-P energy: -102.877 tors. eta vs tors. theta energy: -197.109 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: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -2275.994180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.994180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.588729 (E_RNA) where: Base-Base interactions energy: -1538.913 where: short stacking energy: -655.343 Base-Backbone interact. energy: -1.774 local terms energy: -737.901466 where: bonds (distance) C4'-P energy: -126.313 bonds (distance) P-C4' energy: -139.802 flat angles C4'-P-C4' energy: -163.655 flat angles P-C4'-P energy: -111.615 tors. eta vs tors. theta energy: -196.516 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -2194.760976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.760976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.992239 (E_RNA) where: Base-Base interactions energy: -1474.360 where: short stacking energy: -615.326 Base-Backbone interact. energy: -2.906 local terms energy: -720.725846 where: bonds (distance) C4'-P energy: -140.239 bonds (distance) P-C4' energy: -132.987 flat angles C4'-P-C4' energy: -165.882 flat angles P-C4'-P energy: -107.726 tors. eta vs tors. theta energy: -173.892 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: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -2019.667223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.667223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.889436 (E_RNA) where: Base-Base interactions energy: -1382.461 where: short stacking energy: -555.525 Base-Backbone interact. energy: 5.708 local terms energy: -646.135942 where: bonds (distance) C4'-P energy: -126.592 bonds (distance) P-C4' energy: -153.151 flat angles C4'-P-C4' energy: -135.800 flat angles P-C4'-P energy: -83.162 tors. eta vs tors. theta energy: -147.431 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: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1922.351422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.351422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.842327 (E_RNA) where: Base-Base interactions energy: -1300.823 where: short stacking energy: -548.194 Base-Backbone interact. energy: -0.853 local terms energy: -627.166220 where: bonds (distance) C4'-P energy: -108.759 bonds (distance) P-C4' energy: -126.355 flat angles C4'-P-C4' energy: -155.841 flat angles P-C4'-P energy: -91.866 tors. eta vs tors. theta energy: -144.346 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: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1792.339508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.339508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.869658 (E_RNA) where: Base-Base interactions energy: -1213.849 where: short stacking energy: -519.973 Base-Backbone interact. energy: 0.569 local terms energy: -586.590028 where: bonds (distance) C4'-P energy: -128.965 bonds (distance) P-C4' energy: -140.568 flat angles C4'-P-C4' energy: -134.765 flat angles P-C4'-P energy: -53.005 tors. eta vs tors. theta energy: -129.287 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2943.587927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.587927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.610798 (E_RNA) where: Base-Base interactions energy: -2027.342 where: short stacking energy: -876.694 Base-Backbone interact. energy: 3.642 local terms energy: -920.910826 where: bonds (distance) C4'-P energy: -172.936 bonds (distance) P-C4' energy: -169.354 flat angles C4'-P-C4' energy: -183.039 flat angles P-C4'-P energy: -129.036 tors. eta vs tors. theta energy: -266.545 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2785.857182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.857182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.787750 (E_RNA) where: Base-Base interactions energy: -1933.457 where: short stacking energy: -801.874 Base-Backbone interact. energy: -0.484 local terms energy: -854.846124 where: bonds (distance) C4'-P energy: -163.163 bonds (distance) P-C4' energy: -148.303 flat angles C4'-P-C4' energy: -179.057 flat angles P-C4'-P energy: -120.231 tors. eta vs tors. theta energy: -244.092 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2693.122164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.122164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.454416 (E_RNA) where: Base-Base interactions energy: -1854.861 where: short stacking energy: -766.695 Base-Backbone interact. energy: -3.079 local terms energy: -836.514195 where: bonds (distance) C4'-P energy: -155.480 bonds (distance) P-C4' energy: -161.982 flat angles C4'-P-C4' energy: -169.744 flat angles P-C4'-P energy: -119.741 tors. eta vs tors. theta energy: -229.568 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: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2547.019552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.019552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.510372 (E_RNA) where: Base-Base interactions energy: -1756.756 where: short stacking energy: -733.617 Base-Backbone interact. energy: -3.103 local terms energy: -789.651388 where: bonds (distance) C4'-P energy: -152.018 bonds (distance) P-C4' energy: -145.377 flat angles C4'-P-C4' energy: -170.924 flat angles P-C4'-P energy: -100.603 tors. eta vs tors. theta energy: -220.729 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2412.999687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.999687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.663794 (E_RNA) where: Base-Base interactions energy: -1638.812 where: short stacking energy: -678.224 Base-Backbone interact. energy: -0.951 local terms energy: -774.901327 where: bonds (distance) C4'-P energy: -158.366 bonds (distance) P-C4' energy: -146.563 flat angles C4'-P-C4' energy: -173.066 flat angles P-C4'-P energy: -112.704 tors. eta vs tors. theta energy: -184.202 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -2271.428819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.428819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.124936 (E_RNA) where: Base-Base interactions energy: -1559.227 where: short stacking energy: -642.566 Base-Backbone interact. energy: -3.768 local terms energy: -710.129734 where: bonds (distance) C4'-P energy: -129.929 bonds (distance) P-C4' energy: -147.552 flat angles C4'-P-C4' energy: -165.639 flat angles P-C4'-P energy: -97.848 tors. eta vs tors. theta energy: -169.162 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -2158.163382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.163382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.609893 (E_RNA) where: Base-Base interactions energy: -1487.435 where: short stacking energy: -625.673 Base-Backbone interact. energy: -5.385 local terms energy: -668.790026 where: bonds (distance) C4'-P energy: -134.131 bonds (distance) P-C4' energy: -148.114 flat angles C4'-P-C4' energy: -142.088 flat angles P-C4'-P energy: -68.089 tors. eta vs tors. theta energy: -176.368 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: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -2024.904818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.904818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.720384 (E_RNA) where: Base-Base interactions energy: -1394.861 where: short stacking energy: -570.887 Base-Backbone interact. energy: 3.016 local terms energy: -634.875628 where: bonds (distance) C4'-P energy: -136.176 bonds (distance) P-C4' energy: -107.431 flat angles C4'-P-C4' energy: -137.555 flat angles P-C4'-P energy: -99.700 tors. eta vs tors. theta energy: -154.013 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1959.906057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.906057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.220194 (E_RNA) where: Base-Base interactions energy: -1354.357 where: short stacking energy: -555.161 Base-Backbone interact. energy: -0.587 local terms energy: -609.276368 where: bonds (distance) C4'-P energy: -122.431 bonds (distance) P-C4' energy: -109.629 flat angles C4'-P-C4' energy: -146.865 flat angles P-C4'-P energy: -88.209 tors. eta vs tors. theta energy: -142.143 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1808.587529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.587529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.293880 (E_RNA) where: Base-Base interactions energy: -1212.829 where: short stacking energy: -488.957 Base-Backbone interact. energy: 0.976 local terms energy: -604.440783 where: bonds (distance) C4'-P energy: -125.821 bonds (distance) P-C4' energy: -145.748 flat angles C4'-P-C4' energy: -137.534 flat angles P-C4'-P energy: -75.478 tors. eta vs tors. theta energy: -119.860 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: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2937.833149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.833149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.264740 (E_RNA) where: Base-Base interactions energy: -2029.595 where: short stacking energy: -867.185 Base-Backbone interact. energy: -2.454 local terms energy: -907.215309 where: bonds (distance) C4'-P energy: -154.441 bonds (distance) P-C4' energy: -176.894 flat angles C4'-P-C4' energy: -181.275 flat angles P-C4'-P energy: -126.741 tors. eta vs tors. theta energy: -267.863 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: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2806.894533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.894533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.148049 (E_RNA) where: Base-Base interactions energy: -1954.364 where: short stacking energy: -807.677 Base-Backbone interact. energy: -3.109 local terms energy: -851.674957 where: bonds (distance) C4'-P energy: -145.801 bonds (distance) P-C4' energy: -155.051 flat angles C4'-P-C4' energy: -191.106 flat angles P-C4'-P energy: -128.828 tors. eta vs tors. theta energy: -230.889 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: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2695.292081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.292081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.899171 (E_RNA) where: Base-Base interactions energy: -1859.316 where: short stacking energy: -775.600 Base-Backbone interact. energy: 3.562 local terms energy: -841.145299 where: bonds (distance) C4'-P energy: -149.108 bonds (distance) P-C4' energy: -169.657 flat angles C4'-P-C4' energy: -184.535 flat angles P-C4'-P energy: -121.577 tors. eta vs tors. theta energy: -216.268 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2617.693692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.693692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.609309 (E_RNA) where: Base-Base interactions energy: -1810.951 where: short stacking energy: -778.291 Base-Backbone interact. energy: -5.991 local terms energy: -802.667173 where: bonds (distance) C4'-P energy: -145.082 bonds (distance) P-C4' energy: -159.100 flat angles C4'-P-C4' energy: -169.735 flat angles P-C4'-P energy: -98.048 tors. eta vs tors. theta energy: -230.703 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: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2425.292562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.292562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.240843 (E_RNA) where: Base-Base interactions energy: -1658.235 where: short stacking energy: -670.948 Base-Backbone interact. energy: -3.199 local terms energy: -767.807504 where: bonds (distance) C4'-P energy: -154.720 bonds (distance) P-C4' energy: -143.319 flat angles C4'-P-C4' energy: -181.925 flat angles P-C4'-P energy: -89.792 tors. eta vs tors. theta energy: -198.051 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -2257.409421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.409421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.086431 (E_RNA) where: Base-Base interactions energy: -1570.500 where: short stacking energy: -667.424 Base-Backbone interact. energy: 0.156 local terms energy: -689.742515 where: bonds (distance) C4'-P energy: -126.989 bonds (distance) P-C4' energy: -118.347 flat angles C4'-P-C4' energy: -160.284 flat angles P-C4'-P energy: -101.391 tors. eta vs tors. theta energy: -182.732 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -2273.459633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.459633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.865042 (E_RNA) where: Base-Base interactions energy: -1562.739 where: short stacking energy: -652.402 Base-Backbone interact. energy: 1.343 local terms energy: -718.469630 where: bonds (distance) C4'-P energy: -146.599 bonds (distance) P-C4' energy: -144.250 flat angles C4'-P-C4' energy: -160.195 flat angles P-C4'-P energy: -81.072 tors. eta vs tors. theta energy: -186.353 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -2055.699441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.699441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.747228 (E_RNA) where: Base-Base interactions energy: -1373.051 where: short stacking energy: -568.690 Base-Backbone interact. energy: -2.606 local terms energy: -683.090811 where: bonds (distance) C4'-P energy: -144.416 bonds (distance) P-C4' energy: -144.601 flat angles C4'-P-C4' energy: -151.194 flat angles P-C4'-P energy: -96.191 tors. eta vs tors. theta energy: -146.689 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -2025.702405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.702405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.482738 (E_RNA) where: Base-Base interactions energy: -1364.124 where: short stacking energy: -584.969 Base-Backbone interact. energy: 1.983 local terms energy: -668.341499 where: bonds (distance) C4'-P energy: -145.263 bonds (distance) P-C4' energy: -120.721 flat angles C4'-P-C4' energy: -164.643 flat angles P-C4'-P energy: -74.253 tors. eta vs tors. theta energy: -163.461 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: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1822.124204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.124204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.550566 (E_RNA) where: Base-Base interactions energy: -1246.121 where: short stacking energy: -529.051 Base-Backbone interact. energy: -1.837 local terms energy: -576.592842 where: bonds (distance) C4'-P energy: -112.344 bonds (distance) P-C4' energy: -133.659 flat angles C4'-P-C4' energy: -129.902 flat angles P-C4'-P energy: -73.418 tors. eta vs tors. theta energy: -127.270 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2950.894418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.894418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.624156 (E_RNA) where: Base-Base interactions energy: -2081.780 where: short stacking energy: -874.655 Base-Backbone interact. energy: -0.738 local terms energy: -869.105887 where: bonds (distance) C4'-P energy: -154.159 bonds (distance) P-C4' energy: -157.720 flat angles C4'-P-C4' energy: -178.807 flat angles P-C4'-P energy: -120.339 tors. eta vs tors. theta energy: -258.081 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2827.477754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.477754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.019347 (E_RNA) where: Base-Base interactions energy: -1953.105 where: short stacking energy: -818.817 Base-Backbone interact. energy: -0.086 local terms energy: -875.827797 where: bonds (distance) C4'-P energy: -147.848 bonds (distance) P-C4' energy: -171.400 flat angles C4'-P-C4' energy: -185.214 flat angles P-C4'-P energy: -126.043 tors. eta vs tors. theta energy: -245.323 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2690.096012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.096012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.856063 (E_RNA) where: Base-Base interactions energy: -1850.246 where: short stacking energy: -767.122 Base-Backbone interact. energy: -2.118 local terms energy: -839.491693 where: bonds (distance) C4'-P energy: -170.093 bonds (distance) P-C4' energy: -164.003 flat angles C4'-P-C4' energy: -173.944 flat angles P-C4'-P energy: -114.775 tors. eta vs tors. theta energy: -216.677 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2590.453322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.453322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.988813 (E_RNA) where: Base-Base interactions energy: -1757.267 where: short stacking energy: -730.606 Base-Backbone interact. energy: 0.557 local terms energy: -835.278416 where: bonds (distance) C4'-P energy: -155.087 bonds (distance) P-C4' energy: -152.050 flat angles C4'-P-C4' energy: -171.430 flat angles P-C4'-P energy: -128.911 tors. eta vs tors. theta energy: -227.801 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2448.228395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.228395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.284344 (E_RNA) where: Base-Base interactions energy: -1707.814 where: short stacking energy: -732.852 Base-Backbone interact. energy: -0.338 local terms energy: -742.132356 where: bonds (distance) C4'-P energy: -130.400 bonds (distance) P-C4' energy: -150.745 flat angles C4'-P-C4' energy: -160.449 flat angles P-C4'-P energy: -97.949 tors. eta vs tors. theta energy: -202.589 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: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -2293.963211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.963211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.411909 (E_RNA) where: Base-Base interactions energy: -1586.779 where: short stacking energy: -672.518 Base-Backbone interact. energy: 0.886 local terms energy: -710.518643 where: bonds (distance) C4'-P energy: -133.350 bonds (distance) P-C4' energy: -135.304 flat angles C4'-P-C4' energy: -156.582 flat angles P-C4'-P energy: -107.876 tors. eta vs tors. theta energy: -177.406 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -2158.129990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.129990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.336753 (E_RNA) where: Base-Base interactions energy: -1465.375 where: short stacking energy: -624.044 Base-Backbone interact. energy: 1.578 local terms energy: -697.539363 where: bonds (distance) C4'-P energy: -130.358 bonds (distance) P-C4' energy: -125.245 flat angles C4'-P-C4' energy: -160.898 flat angles P-C4'-P energy: -102.615 tors. eta vs tors. theta energy: -178.424 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -2053.151056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.151056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.100022 (E_RNA) where: Base-Base interactions energy: -1390.058 where: short stacking energy: -614.335 Base-Backbone interact. energy: -4.672 local terms energy: -661.369427 where: bonds (distance) C4'-P energy: -115.199 bonds (distance) P-C4' energy: -138.034 flat angles C4'-P-C4' energy: -145.053 flat angles P-C4'-P energy: -90.679 tors. eta vs tors. theta energy: -172.404 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1980.056656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.056656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.877445 (E_RNA) where: Base-Base interactions energy: -1359.689 where: short stacking energy: -562.583 Base-Backbone interact. energy: -3.608 local terms energy: -621.580481 where: bonds (distance) C4'-P energy: -116.604 bonds (distance) P-C4' energy: -111.082 flat angles C4'-P-C4' energy: -143.683 flat angles P-C4'-P energy: -83.696 tors. eta vs tors. theta energy: -166.516 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1836.187038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.187038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.052727 (E_RNA) where: Base-Base interactions energy: -1224.895 where: short stacking energy: -519.841 Base-Backbone interact. energy: 1.869 local terms energy: -621.026462 where: bonds (distance) C4'-P energy: -129.309 bonds (distance) P-C4' energy: -144.517 flat angles C4'-P-C4' energy: -141.060 flat angles P-C4'-P energy: -77.095 tors. eta vs tors. theta energy: -129.046 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2964.012710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.012710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.466688 (E_RNA) where: Base-Base interactions energy: -2039.361 where: short stacking energy: -877.137 Base-Backbone interact. energy: -4.385 local terms energy: -921.720556 where: bonds (distance) C4'-P energy: -170.919 bonds (distance) P-C4' energy: -168.244 flat angles C4'-P-C4' energy: -193.182 flat angles P-C4'-P energy: -124.249 tors. eta vs tors. theta energy: -265.127 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2761.097292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.097292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.897899 (E_RNA) where: Base-Base interactions energy: -1946.927 where: short stacking energy: -801.955 Base-Backbone interact. energy: -2.013 local terms energy: -813.957764 where: bonds (distance) C4'-P energy: -142.599 bonds (distance) P-C4' energy: -143.446 flat angles C4'-P-C4' energy: -182.712 flat angles P-C4'-P energy: -125.176 tors. eta vs tors. theta energy: -220.024 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2710.318396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.318396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.364875 (E_RNA) where: Base-Base interactions energy: -1879.001 where: short stacking energy: -795.764 Base-Backbone interact. energy: 0.719 local terms energy: -833.083033 where: bonds (distance) C4'-P energy: -155.851 bonds (distance) P-C4' energy: -135.341 flat angles C4'-P-C4' energy: -178.130 flat angles P-C4'-P energy: -122.892 tors. eta vs tors. theta energy: -240.869 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2559.183181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.183181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.161000 (E_RNA) where: Base-Base interactions energy: -1768.507 where: short stacking energy: -750.699 Base-Backbone interact. energy: -1.689 local terms energy: -791.965852 where: bonds (distance) C4'-P energy: -143.686 bonds (distance) P-C4' energy: -150.513 flat angles C4'-P-C4' energy: -173.570 flat angles P-C4'-P energy: -106.822 tors. eta vs tors. theta energy: -217.374 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: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2415.464466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.464466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.652758 (E_RNA) where: Base-Base interactions energy: -1691.138 where: short stacking energy: -673.997 Base-Backbone interact. energy: 3.673 local terms energy: -730.187588 where: bonds (distance) C4'-P energy: -125.653 bonds (distance) P-C4' energy: -160.687 flat angles C4'-P-C4' energy: -165.827 flat angles P-C4'-P energy: -93.654 tors. eta vs tors. theta energy: -184.367 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -2289.329887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.329887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.997190 (E_RNA) where: Base-Base interactions energy: -1559.621 where: short stacking energy: -664.657 Base-Backbone interact. energy: -1.376 local terms energy: -730.000662 where: bonds (distance) C4'-P energy: -127.596 bonds (distance) P-C4' energy: -150.854 flat angles C4'-P-C4' energy: -157.063 flat angles P-C4'-P energy: -98.764 tors. eta vs tors. theta energy: -195.724 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -2170.187885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.187885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.165698 (E_RNA) where: Base-Base interactions energy: -1489.023 where: short stacking energy: -620.266 Base-Backbone interact. energy: -1.360 local terms energy: -682.782411 where: bonds (distance) C4'-P energy: -137.869 bonds (distance) P-C4' energy: -123.964 flat angles C4'-P-C4' energy: -161.513 flat angles P-C4'-P energy: -89.399 tors. eta vs tors. theta energy: -170.038 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: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -2044.959538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.959538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.620007 (E_RNA) where: Base-Base interactions energy: -1405.230 where: short stacking energy: -600.902 Base-Backbone interact. energy: -3.037 local terms energy: -639.353816 where: bonds (distance) C4'-P energy: -132.296 bonds (distance) P-C4' energy: -115.843 flat angles C4'-P-C4' energy: -153.976 flat angles P-C4'-P energy: -79.391 tors. eta vs tors. theta energy: -157.848 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1986.163173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.163173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.927038 (E_RNA) where: Base-Base interactions energy: -1376.992 where: short stacking energy: -585.717 Base-Backbone interact. energy: -0.343 local terms energy: -611.591401 where: bonds (distance) C4'-P energy: -123.106 bonds (distance) P-C4' energy: -132.923 flat angles C4'-P-C4' energy: -136.395 flat angles P-C4'-P energy: -91.341 tors. eta vs tors. theta energy: -127.827 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: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1850.674790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.674790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.335439 (E_RNA) where: Base-Base interactions energy: -1295.022 where: short stacking energy: -525.363 Base-Backbone interact. energy: -1.021 local terms energy: -558.292557 where: bonds (distance) C4'-P energy: -124.802 bonds (distance) P-C4' energy: -115.735 flat angles C4'-P-C4' energy: -125.231 flat angles P-C4'-P energy: -59.498 tors. eta vs tors. theta energy: -133.027 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2943.954316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.954316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.129796 (E_RNA) where: Base-Base interactions energy: -2054.193 where: short stacking energy: -849.572 Base-Backbone interact. energy: -4.440 local terms energy: -886.497343 where: bonds (distance) C4'-P energy: -168.664 bonds (distance) P-C4' energy: -157.810 flat angles C4'-P-C4' energy: -185.433 flat angles P-C4'-P energy: -122.113 tors. eta vs tors. theta energy: -252.478 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2773.203329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.203329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.780162 (E_RNA) where: Base-Base interactions energy: -1923.460 where: short stacking energy: -802.928 Base-Backbone interact. energy: -1.970 local terms energy: -849.350091 where: bonds (distance) C4'-P energy: -147.928 bonds (distance) P-C4' energy: -164.603 flat angles C4'-P-C4' energy: -180.556 flat angles P-C4'-P energy: -123.848 tors. eta vs tors. theta energy: -232.415 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2717.896137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.896137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.802593 (E_RNA) where: Base-Base interactions energy: -1863.906 where: short stacking energy: -765.571 Base-Backbone interact. energy: -0.645 local terms energy: -854.251883 where: bonds (distance) C4'-P energy: -151.520 bonds (distance) P-C4' energy: -168.064 flat angles C4'-P-C4' energy: -182.415 flat angles P-C4'-P energy: -123.048 tors. eta vs tors. theta energy: -229.205 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2542.183869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.183869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.127286 (E_RNA) where: Base-Base interactions energy: -1759.861 where: short stacking energy: -710.739 Base-Backbone interact. energy: -4.679 local terms energy: -780.587463 where: bonds (distance) C4'-P energy: -153.493 bonds (distance) P-C4' energy: -159.576 flat angles C4'-P-C4' energy: -162.503 flat angles P-C4'-P energy: -98.653 tors. eta vs tors. theta energy: -206.363 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: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2375.736501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.736501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.956740 (E_RNA) where: Base-Base interactions energy: -1652.461 where: short stacking energy: -689.827 Base-Backbone interact. energy: -0.033 local terms energy: -725.462641 where: bonds (distance) C4'-P energy: -142.580 bonds (distance) P-C4' energy: -123.831 flat angles C4'-P-C4' energy: -164.801 flat angles P-C4'-P energy: -98.451 tors. eta vs tors. theta energy: -195.800 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -2284.383466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.383466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.740647 (E_RNA) where: Base-Base interactions energy: -1557.547 where: short stacking energy: -666.288 Base-Backbone interact. energy: -1.252 local terms energy: -728.941589 where: bonds (distance) C4'-P energy: -134.643 bonds (distance) P-C4' energy: -131.794 flat angles C4'-P-C4' energy: -172.982 flat angles P-C4'-P energy: -113.236 tors. eta vs tors. theta energy: -176.286 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: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -2119.301351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.301351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.500352 (E_RNA) where: Base-Base interactions energy: -1473.604 where: short stacking energy: -614.471 Base-Backbone interact. energy: 5.711 local terms energy: -655.607595 where: bonds (distance) C4'-P energy: -119.427 bonds (distance) P-C4' energy: -137.932 flat angles C4'-P-C4' energy: -154.239 flat angles P-C4'-P energy: -85.067 tors. eta vs tors. theta energy: -158.942 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -2024.110782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.110782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.328695 (E_RNA) where: Base-Base interactions energy: -1372.367 where: short stacking energy: -570.805 Base-Backbone interact. energy: 2.318 local terms energy: -656.280293 where: bonds (distance) C4'-P energy: -133.204 bonds (distance) P-C4' energy: -121.526 flat angles C4'-P-C4' energy: -148.803 flat angles P-C4'-P energy: -102.451 tors. eta vs tors. theta energy: -150.297 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1964.208063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.208063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.416807 (E_RNA) where: Base-Base interactions energy: -1315.532 where: short stacking energy: -572.132 Base-Backbone interact. energy: 0.980 local terms energy: -652.864378 where: bonds (distance) C4'-P energy: -100.546 bonds (distance) P-C4' energy: -147.145 flat angles C4'-P-C4' energy: -161.460 flat angles P-C4'-P energy: -88.384 tors. eta vs tors. theta energy: -155.329 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1841.556751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.556751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.288991 (E_RNA) where: Base-Base interactions energy: -1274.438 where: short stacking energy: -517.086 Base-Backbone interact. energy: -0.516 local terms energy: -570.334891 where: bonds (distance) C4'-P energy: -119.048 bonds (distance) P-C4' energy: -128.049 flat angles C4'-P-C4' energy: -114.555 flat angles P-C4'-P energy: -76.896 tors. eta vs tors. theta energy: -131.786 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2955.413891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.413891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.193492 (E_RNA) where: Base-Base interactions energy: -2075.535 where: short stacking energy: -863.904 Base-Backbone interact. energy: -4.594 local terms energy: -876.065145 where: bonds (distance) C4'-P energy: -157.000 bonds (distance) P-C4' energy: -161.094 flat angles C4'-P-C4' energy: -181.744 flat angles P-C4'-P energy: -121.376 tors. eta vs tors. theta energy: -254.851 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2797.006408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.006408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.068637 (E_RNA) where: Base-Base interactions energy: -1929.068 where: short stacking energy: -804.512 Base-Backbone interact. energy: -3.180 local terms energy: -866.820299 where: bonds (distance) C4'-P energy: -162.721 bonds (distance) P-C4' energy: -162.608 flat angles C4'-P-C4' energy: -185.713 flat angles P-C4'-P energy: -113.465 tors. eta vs tors. theta energy: -242.313 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2730.460098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.460098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.812342 (E_RNA) where: Base-Base interactions energy: -1891.813 where: short stacking energy: -798.269 Base-Backbone interact. energy: -2.886 local terms energy: -839.113545 where: bonds (distance) C4'-P energy: -142.032 bonds (distance) P-C4' energy: -167.820 flat angles C4'-P-C4' energy: -170.212 flat angles P-C4'-P energy: -113.992 tors. eta vs tors. theta energy: -245.058 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2562.675221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.675221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.679676 (E_RNA) where: Base-Base interactions energy: -1790.239 where: short stacking energy: -746.845 Base-Backbone interact. energy: -3.196 local terms energy: -773.244632 where: bonds (distance) C4'-P energy: -133.184 bonds (distance) P-C4' energy: -145.550 flat angles C4'-P-C4' energy: -171.076 flat angles P-C4'-P energy: -105.851 tors. eta vs tors. theta energy: -217.583 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2404.630128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.630128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.896437 (E_RNA) where: Base-Base interactions energy: -1651.745 where: short stacking energy: -705.563 Base-Backbone interact. energy: 3.943 local terms energy: -759.094795 where: bonds (distance) C4'-P energy: -138.950 bonds (distance) P-C4' energy: -159.662 flat angles C4'-P-C4' energy: -150.730 flat angles P-C4'-P energy: -110.799 tors. eta vs tors. theta energy: -198.954 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: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -2262.150518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.150518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.679323 (E_RNA) where: Base-Base interactions energy: -1530.341 where: short stacking energy: -647.806 Base-Backbone interact. energy: -4.151 local terms energy: -729.187601 where: bonds (distance) C4'-P energy: -125.704 bonds (distance) P-C4' energy: -145.560 flat angles C4'-P-C4' energy: -154.667 flat angles P-C4'-P energy: -119.908 tors. eta vs tors. theta energy: -183.349 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -2165.639803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.639803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.510754 (E_RNA) where: Base-Base interactions energy: -1483.456 where: short stacking energy: -628.729 Base-Backbone interact. energy: -1.561 local terms energy: -682.494259 where: bonds (distance) C4'-P energy: -115.326 bonds (distance) P-C4' energy: -139.217 flat angles C4'-P-C4' energy: -162.007 flat angles P-C4'-P energy: -101.865 tors. eta vs tors. theta energy: -164.080 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -2012.635341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.635341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.194659 (E_RNA) where: Base-Base interactions energy: -1328.287 where: short stacking energy: -591.230 Base-Backbone interact. energy: -0.011 local terms energy: -689.895963 where: bonds (distance) C4'-P energy: -145.228 bonds (distance) P-C4' energy: -146.717 flat angles C4'-P-C4' energy: -144.224 flat angles P-C4'-P energy: -105.448 tors. eta vs tors. theta energy: -148.279 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1956.220965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.220965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.964592 (E_RNA) where: Base-Base interactions energy: -1315.782 where: short stacking energy: -554.977 Base-Backbone interact. energy: 0.392 local terms energy: -643.574319 where: bonds (distance) C4'-P energy: -135.782 bonds (distance) P-C4' energy: -122.576 flat angles C4'-P-C4' energy: -163.958 flat angles P-C4'-P energy: -85.057 tors. eta vs tors. theta energy: -136.202 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: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1862.505983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.505983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.201930 (E_RNA) where: Base-Base interactions energy: -1248.289 where: short stacking energy: -542.300 Base-Backbone interact. energy: 6.299 local terms energy: -629.212265 where: bonds (distance) C4'-P energy: -147.436 bonds (distance) P-C4' energy: -138.959 flat angles C4'-P-C4' energy: -125.477 flat angles P-C4'-P energy: -85.035 tors. eta vs tors. theta energy: -132.304 Dist. restrs. and SS energy: 8.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2942.473181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.473181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.447876 (E_RNA) where: Base-Base interactions energy: -2046.185 where: short stacking energy: -832.593 Base-Backbone interact. energy: -2.137 local terms energy: -895.126418 where: bonds (distance) C4'-P energy: -173.737 bonds (distance) P-C4' energy: -170.796 flat angles C4'-P-C4' energy: -174.796 flat angles P-C4'-P energy: -122.006 tors. eta vs tors. theta energy: -253.790 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2787.192957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.192957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.786394 (E_RNA) where: Base-Base interactions energy: -1929.991 where: short stacking energy: -783.802 Base-Backbone interact. energy: -0.055 local terms energy: -859.740473 where: bonds (distance) C4'-P energy: -156.361 bonds (distance) P-C4' energy: -166.110 flat angles C4'-P-C4' energy: -174.389 flat angles P-C4'-P energy: -125.185 tors. eta vs tors. theta energy: -237.695 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: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2763.201404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.201404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.226769 (E_RNA) where: Base-Base interactions energy: -1913.107 where: short stacking energy: -823.813 Base-Backbone interact. energy: -1.026 local terms energy: -852.094383 where: bonds (distance) C4'-P energy: -162.515 bonds (distance) P-C4' energy: -145.023 flat angles C4'-P-C4' energy: -175.094 flat angles P-C4'-P energy: -121.293 tors. eta vs tors. theta energy: -248.170 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2562.201521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.201521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.869759 (E_RNA) where: Base-Base interactions energy: -1794.072 where: short stacking energy: -771.649 Base-Backbone interact. energy: -4.448 local terms energy: -766.349393 where: bonds (distance) C4'-P energy: -143.391 bonds (distance) P-C4' energy: -129.592 flat angles C4'-P-C4' energy: -159.515 flat angles P-C4'-P energy: -111.244 tors. eta vs tors. theta energy: -222.607 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2480.605430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.605430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.919548 (E_RNA) where: Base-Base interactions energy: -1730.468 where: short stacking energy: -742.753 Base-Backbone interact. energy: 9.400 local terms energy: -761.851755 where: bonds (distance) C4'-P energy: -119.302 bonds (distance) P-C4' energy: -159.516 flat angles C4'-P-C4' energy: -155.532 flat angles P-C4'-P energy: -118.554 tors. eta vs tors. theta energy: -208.948 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -2280.165809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.165809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.490386 (E_RNA) where: Base-Base interactions energy: -1562.127 where: short stacking energy: -678.840 Base-Backbone interact. energy: -3.579 local terms energy: -717.784210 where: bonds (distance) C4'-P energy: -156.990 bonds (distance) P-C4' energy: -139.820 flat angles C4'-P-C4' energy: -142.973 flat angles P-C4'-P energy: -88.147 tors. eta vs tors. theta energy: -189.854 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -2199.445634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.445634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.925934 (E_RNA) where: Base-Base interactions energy: -1518.446 where: short stacking energy: -631.820 Base-Backbone interact. energy: 0.932 local terms energy: -683.412042 where: bonds (distance) C4'-P energy: -125.204 bonds (distance) P-C4' energy: -138.180 flat angles C4'-P-C4' energy: -154.032 flat angles P-C4'-P energy: -97.851 tors. eta vs tors. theta energy: -168.144 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1992.747165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.747165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.755268 (E_RNA) where: Base-Base interactions energy: -1343.424 where: short stacking energy: -572.728 Base-Backbone interact. energy: 0.399 local terms energy: -652.729792 where: bonds (distance) C4'-P energy: -131.838 bonds (distance) P-C4' energy: -136.899 flat angles C4'-P-C4' energy: -152.716 flat angles P-C4'-P energy: -85.206 tors. eta vs tors. theta energy: -146.070 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: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1969.422029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.422029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.708945 (E_RNA) where: Base-Base interactions energy: -1356.227 where: short stacking energy: -552.958 Base-Backbone interact. energy: 2.887 local terms energy: -618.369810 where: bonds (distance) C4'-P energy: -132.489 bonds (distance) P-C4' energy: -120.434 flat angles C4'-P-C4' energy: -126.068 flat angles P-C4'-P energy: -89.702 tors. eta vs tors. theta energy: -149.676 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: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1898.319659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.319659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.802715 (E_RNA) where: Base-Base interactions energy: -1298.734 where: short stacking energy: -560.181 Base-Backbone interact. energy: -0.391 local terms energy: -602.676883 where: bonds (distance) C4'-P energy: -117.725 bonds (distance) P-C4' energy: -119.928 flat angles C4'-P-C4' energy: -142.321 flat angles P-C4'-P energy: -80.979 tors. eta vs tors. theta energy: -141.723 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2953.928033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.928033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.061434 (E_RNA) where: Base-Base interactions energy: -2068.573 where: short stacking energy: -847.996 Base-Backbone interact. energy: -4.291 local terms energy: -882.197951 where: bonds (distance) C4'-P energy: -153.094 bonds (distance) P-C4' energy: -166.369 flat angles C4'-P-C4' energy: -191.579 flat angles P-C4'-P energy: -115.791 tors. eta vs tors. theta energy: -255.366 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2785.575148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.575148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.326846 (E_RNA) where: Base-Base interactions energy: -1954.568 where: short stacking energy: -819.313 Base-Backbone interact. energy: 1.262 local terms energy: -835.021290 where: bonds (distance) C4'-P energy: -153.453 bonds (distance) P-C4' energy: -149.319 flat angles C4'-P-C4' energy: -178.317 flat angles P-C4'-P energy: -110.773 tors. eta vs tors. theta energy: -243.159 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2735.070152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.070152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.834149 (E_RNA) where: Base-Base interactions energy: -1896.770 where: short stacking energy: -813.480 Base-Backbone interact. energy: -1.935 local terms energy: -840.128998 where: bonds (distance) C4'-P energy: -136.268 bonds (distance) P-C4' energy: -158.299 flat angles C4'-P-C4' energy: -185.448 flat angles P-C4'-P energy: -121.655 tors. eta vs tors. theta energy: -238.460 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2548.986485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.986485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.464368 (E_RNA) where: Base-Base interactions energy: -1759.998 where: short stacking energy: -722.646 Base-Backbone interact. energy: 1.859 local terms energy: -792.324948 where: bonds (distance) C4'-P energy: -146.622 bonds (distance) P-C4' energy: -153.943 flat angles C4'-P-C4' energy: -180.059 flat angles P-C4'-P energy: -114.967 tors. eta vs tors. theta energy: -196.734 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2482.648354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.648354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.429945 (E_RNA) where: Base-Base interactions energy: -1710.075 where: short stacking energy: -736.645 Base-Backbone interact. energy: 2.826 local terms energy: -777.181298 where: bonds (distance) C4'-P energy: -139.807 bonds (distance) P-C4' energy: -149.022 flat angles C4'-P-C4' energy: -173.230 flat angles P-C4'-P energy: -106.042 tors. eta vs tors. theta energy: -209.081 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -2266.055869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.055869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.053035 (E_RNA) where: Base-Base interactions energy: -1522.815 where: short stacking energy: -644.720 Base-Backbone interact. energy: -1.747 local terms energy: -743.490865 where: bonds (distance) C4'-P energy: -154.842 bonds (distance) P-C4' energy: -140.399 flat angles C4'-P-C4' energy: -165.513 flat angles P-C4'-P energy: -94.619 tors. eta vs tors. theta energy: -188.117 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -2231.097959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.097959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.048958 (E_RNA) where: Base-Base interactions energy: -1534.204 where: short stacking energy: -658.525 Base-Backbone interact. energy: 1.075 local terms energy: -701.920235 where: bonds (distance) C4'-P energy: -137.853 bonds (distance) P-C4' energy: -148.227 flat angles C4'-P-C4' energy: -152.113 flat angles P-C4'-P energy: -76.746 tors. eta vs tors. theta energy: -186.981 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -2035.785006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.785006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.051250 (E_RNA) where: Base-Base interactions energy: -1383.807 where: short stacking energy: -583.549 Base-Backbone interact. energy: 0.420 local terms energy: -654.664482 where: bonds (distance) C4'-P energy: -119.727 bonds (distance) P-C4' energy: -139.008 flat angles C4'-P-C4' energy: -144.686 flat angles P-C4'-P energy: -95.726 tors. eta vs tors. theta energy: -155.518 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: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1945.720761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.720761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.193936 (E_RNA) where: Base-Base interactions energy: -1322.579 where: short stacking energy: -562.653 Base-Backbone interact. energy: -0.693 local terms energy: -627.921493 where: bonds (distance) C4'-P energy: -143.383 bonds (distance) P-C4' energy: -134.607 flat angles C4'-P-C4' energy: -138.970 flat angles P-C4'-P energy: -63.662 tors. eta vs tors. theta energy: -147.300 Dist. restrs. and SS energy: 5.473 (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: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1927.879587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.879587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.837094 (E_RNA) where: Base-Base interactions energy: -1335.107 where: short stacking energy: -576.054 Base-Backbone interact. energy: -2.699 local terms energy: -594.031427 where: bonds (distance) C4'-P energy: -105.625 bonds (distance) P-C4' energy: -133.341 flat angles C4'-P-C4' energy: -130.343 flat angles P-C4'-P energy: -87.479 tors. eta vs tors. theta energy: -137.243 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2953.096546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.096546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.265320 (E_RNA) where: Base-Base interactions energy: -2054.981 where: short stacking energy: -865.402 Base-Backbone interact. energy: -4.549 local terms energy: -894.735849 where: bonds (distance) C4'-P energy: -167.969 bonds (distance) P-C4' energy: -153.068 flat angles C4'-P-C4' energy: -190.986 flat angles P-C4'-P energy: -129.622 tors. eta vs tors. theta energy: -253.090 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2765.060576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.060576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.252009 (E_RNA) where: Base-Base interactions energy: -1912.458 where: short stacking energy: -791.727 Base-Backbone interact. energy: -3.032 local terms energy: -850.761949 where: bonds (distance) C4'-P energy: -137.139 bonds (distance) P-C4' energy: -167.607 flat angles C4'-P-C4' energy: -175.935 flat angles P-C4'-P energy: -125.441 tors. eta vs tors. theta energy: -244.640 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2752.923325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.923325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.260646 (E_RNA) where: Base-Base interactions energy: -1885.292 where: short stacking energy: -801.642 Base-Backbone interact. energy: -2.799 local terms energy: -867.169211 where: bonds (distance) C4'-P energy: -166.095 bonds (distance) P-C4' energy: -154.796 flat angles C4'-P-C4' energy: -182.365 flat angles P-C4'-P energy: -114.984 tors. eta vs tors. theta energy: -248.929 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2530.426006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.426006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.479415 (E_RNA) where: Base-Base interactions energy: -1758.495 where: short stacking energy: -743.327 Base-Backbone interact. energy: -1.556 local terms energy: -772.427737 where: bonds (distance) C4'-P energy: -145.541 bonds (distance) P-C4' energy: -142.256 flat angles C4'-P-C4' energy: -164.661 flat angles P-C4'-P energy: -108.618 tors. eta vs tors. theta energy: -211.352 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2534.196388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.196388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.816646 (E_RNA) where: Base-Base interactions energy: -1736.245 where: short stacking energy: -735.444 Base-Backbone interact. energy: 1.870 local terms energy: -802.441630 where: bonds (distance) C4'-P energy: -162.837 bonds (distance) P-C4' energy: -149.576 flat angles C4'-P-C4' energy: -173.170 flat angles P-C4'-P energy: -111.586 tors. eta vs tors. theta energy: -205.273 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2263.614696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.614696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.457508 (E_RNA) where: Base-Base interactions energy: -1538.369 where: short stacking energy: -639.836 Base-Backbone interact. energy: 3.754 local terms energy: -731.842208 where: bonds (distance) C4'-P energy: -128.873 bonds (distance) P-C4' energy: -155.385 flat angles C4'-P-C4' energy: -175.765 flat angles P-C4'-P energy: -100.225 tors. eta vs tors. theta energy: -171.595 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -2155.767223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.767223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.511702 (E_RNA) where: Base-Base interactions energy: -1454.103 where: short stacking energy: -595.479 Base-Backbone interact. energy: -3.363 local terms energy: -700.046166 where: bonds (distance) C4'-P energy: -122.594 bonds (distance) P-C4' energy: -145.146 flat angles C4'-P-C4' energy: -166.590 flat angles P-C4'-P energy: -103.545 tors. eta vs tors. theta energy: -162.172 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -2037.009233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.009233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.369199 (E_RNA) where: Base-Base interactions energy: -1401.520 where: short stacking energy: -590.773 Base-Backbone interact. energy: 1.712 local terms energy: -639.561203 where: bonds (distance) C4'-P energy: -131.915 bonds (distance) P-C4' energy: -136.297 flat angles C4'-P-C4' energy: -139.799 flat angles P-C4'-P energy: -72.943 tors. eta vs tors. theta energy: -158.607 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1948.995906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.995906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.444712 (E_RNA) where: Base-Base interactions energy: -1287.973 where: short stacking energy: -566.183 Base-Backbone interact. energy: -0.001 local terms energy: -663.470779 where: bonds (distance) C4'-P energy: -132.869 bonds (distance) P-C4' energy: -144.499 flat angles C4'-P-C4' energy: -142.454 flat angles P-C4'-P energy: -94.292 tors. eta vs tors. theta energy: -149.358 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1875.748547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.748547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.287463 (E_RNA) where: Base-Base interactions energy: -1263.830 where: short stacking energy: -520.245 Base-Backbone interact. energy: -2.421 local terms energy: -613.036391 where: bonds (distance) C4'-P energy: -111.209 bonds (distance) P-C4' energy: -137.696 flat angles C4'-P-C4' energy: -151.391 flat angles P-C4'-P energy: -91.764 tors. eta vs tors. theta energy: -120.976 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2936.833851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.833851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.310611 (E_RNA) where: Base-Base interactions energy: -2029.806 where: short stacking energy: -875.333 Base-Backbone interact. energy: -1.238 local terms energy: -907.266556 where: bonds (distance) C4'-P energy: -159.364 bonds (distance) P-C4' energy: -173.071 flat angles C4'-P-C4' energy: -188.072 flat angles P-C4'-P energy: -127.870 tors. eta vs tors. theta energy: -258.889 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2790.316669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.316669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.286831 (E_RNA) where: Base-Base interactions energy: -1948.764 where: short stacking energy: -820.166 Base-Backbone interact. energy: -2.227 local terms energy: -841.295656 where: bonds (distance) C4'-P energy: -132.432 bonds (distance) P-C4' energy: -154.146 flat angles C4'-P-C4' energy: -189.291 flat angles P-C4'-P energy: -123.996 tors. eta vs tors. theta energy: -241.431 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2743.409537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.409537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.622235 (E_RNA) where: Base-Base interactions energy: -1880.077 where: short stacking energy: -797.300 Base-Backbone interact. energy: 0.425 local terms energy: -866.970262 where: bonds (distance) C4'-P energy: -152.124 bonds (distance) P-C4' energy: -163.577 flat angles C4'-P-C4' energy: -184.289 flat angles P-C4'-P energy: -121.980 tors. eta vs tors. theta energy: -245.001 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: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2558.199262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.199262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.187194 (E_RNA) where: Base-Base interactions energy: -1764.607 where: short stacking energy: -741.322 Base-Backbone interact. energy: -7.703 local terms energy: -787.877281 where: bonds (distance) C4'-P energy: -150.290 bonds (distance) P-C4' energy: -162.075 flat angles C4'-P-C4' energy: -162.250 flat angles P-C4'-P energy: -103.603 tors. eta vs tors. theta energy: -209.659 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2441.299183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.299183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.790541 (E_RNA) where: Base-Base interactions energy: -1657.811 where: short stacking energy: -678.202 Base-Backbone interact. energy: 0.457 local terms energy: -785.436547 where: bonds (distance) C4'-P energy: -143.905 bonds (distance) P-C4' energy: -171.139 flat angles C4'-P-C4' energy: -173.087 flat angles P-C4'-P energy: -107.961 tors. eta vs tors. theta energy: -189.344 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -2254.334865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.334865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.597011 (E_RNA) where: Base-Base interactions energy: -1548.614 where: short stacking energy: -648.719 Base-Backbone interact. energy: -1.317 local terms energy: -706.666569 where: bonds (distance) C4'-P energy: -136.302 bonds (distance) P-C4' energy: -132.702 flat angles C4'-P-C4' energy: -153.758 flat angles P-C4'-P energy: -97.686 tors. eta vs tors. theta energy: -186.219 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: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -2147.760969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.760969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.598187 (E_RNA) where: Base-Base interactions energy: -1437.806 where: short stacking energy: -595.433 Base-Backbone interact. energy: -2.755 local terms energy: -709.036262 where: bonds (distance) C4'-P energy: -141.523 bonds (distance) P-C4' energy: -153.982 flat angles C4'-P-C4' energy: -164.956 flat angles P-C4'-P energy: -92.430 tors. eta vs tors. theta energy: -156.145 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -2012.938881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.938881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.444416 (E_RNA) where: Base-Base interactions energy: -1368.121 where: short stacking energy: -572.824 Base-Backbone interact. energy: 0.170 local terms energy: -649.492713 where: bonds (distance) C4'-P energy: -108.462 bonds (distance) P-C4' energy: -151.666 flat angles C4'-P-C4' energy: -155.783 flat angles P-C4'-P energy: -89.842 tors. eta vs tors. theta energy: -143.740 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1882.456951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.456951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.835796 (E_RNA) where: Base-Base interactions energy: -1313.760 where: short stacking energy: -549.952 Base-Backbone interact. energy: 6.513 local terms energy: -577.589018 where: bonds (distance) C4'-P energy: -142.731 bonds (distance) P-C4' energy: -106.305 flat angles C4'-P-C4' energy: -137.738 flat angles P-C4'-P energy: -64.843 tors. eta vs tors. theta energy: -125.972 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1864.225127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.225127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.830836 (E_RNA) where: Base-Base interactions energy: -1261.972 where: short stacking energy: -510.272 Base-Backbone interact. energy: 2.378 local terms energy: -607.237330 where: bonds (distance) C4'-P energy: -118.131 bonds (distance) P-C4' energy: -120.630 flat angles C4'-P-C4' energy: -140.539 flat angles P-C4'-P energy: -108.225 tors. eta vs tors. theta energy: -119.712 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: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2946.126087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.126087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.227339 (E_RNA) where: Base-Base interactions energy: -2025.538 where: short stacking energy: -856.102 Base-Backbone interact. energy: -2.004 local terms energy: -920.685178 where: bonds (distance) C4'-P energy: -167.660 bonds (distance) P-C4' energy: -175.188 flat angles C4'-P-C4' energy: -191.426 flat angles P-C4'-P energy: -125.351 tors. eta vs tors. theta energy: -261.061 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2828.654625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.654625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.826018 (E_RNA) where: Base-Base interactions energy: -1960.334 where: short stacking energy: -801.484 Base-Backbone interact. energy: -1.306 local terms energy: -868.186134 where: bonds (distance) C4'-P energy: -161.932 bonds (distance) P-C4' energy: -160.938 flat angles C4'-P-C4' energy: -189.908 flat angles P-C4'-P energy: -127.166 tors. eta vs tors. theta energy: -228.242 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2744.826261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.826261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.711560 (E_RNA) where: Base-Base interactions energy: -1894.362 where: short stacking energy: -799.197 Base-Backbone interact. energy: 0.959 local terms energy: -854.308600 where: bonds (distance) C4'-P energy: -151.524 bonds (distance) P-C4' energy: -166.546 flat angles C4'-P-C4' energy: -183.141 flat angles P-C4'-P energy: -111.562 tors. eta vs tors. theta energy: -241.536 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2611.333133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.333133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.892232 (E_RNA) where: Base-Base interactions energy: -1824.886 where: short stacking energy: -751.896 Base-Backbone interact. energy: -5.891 local terms energy: -782.115532 where: bonds (distance) C4'-P energy: -110.639 bonds (distance) P-C4' energy: -153.637 flat angles C4'-P-C4' energy: -178.792 flat angles P-C4'-P energy: -121.452 tors. eta vs tors. theta energy: -217.596 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2440.129068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.129068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.365291 (E_RNA) where: Base-Base interactions energy: -1673.686 where: short stacking energy: -698.232 Base-Backbone interact. energy: -2.474 local terms energy: -766.205663 where: bonds (distance) C4'-P energy: -146.361 bonds (distance) P-C4' energy: -155.921 flat angles C4'-P-C4' energy: -164.705 flat angles P-C4'-P energy: -108.821 tors. eta vs tors. theta energy: -190.399 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -2303.531172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.531172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.463825 (E_RNA) where: Base-Base interactions energy: -1548.830 where: short stacking energy: -664.650 Base-Backbone interact. energy: 5.881 local terms energy: -762.515092 where: bonds (distance) C4'-P energy: -159.770 bonds (distance) P-C4' energy: -132.262 flat angles C4'-P-C4' energy: -171.133 flat angles P-C4'-P energy: -121.529 tors. eta vs tors. theta energy: -177.820 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -2111.090988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.090988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.622263 (E_RNA) where: Base-Base interactions energy: -1448.163 where: short stacking energy: -611.928 Base-Backbone interact. energy: -0.287 local terms energy: -664.171848 where: bonds (distance) C4'-P energy: -140.360 bonds (distance) P-C4' energy: -135.470 flat angles C4'-P-C4' energy: -149.543 flat angles P-C4'-P energy: -85.705 tors. eta vs tors. theta energy: -153.095 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -2026.895388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.895388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.397722 (E_RNA) where: Base-Base interactions energy: -1384.843 where: short stacking energy: -586.072 Base-Backbone interact. energy: 3.611 local terms energy: -649.165885 where: bonds (distance) C4'-P energy: -124.959 bonds (distance) P-C4' energy: -124.807 flat angles C4'-P-C4' energy: -151.688 flat angles P-C4'-P energy: -97.824 tors. eta vs tors. theta energy: -149.888 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: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1872.958025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.958025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.932858 (E_RNA) where: Base-Base interactions energy: -1282.363 where: short stacking energy: -560.712 Base-Backbone interact. energy: 4.160 local terms energy: -601.729784 where: bonds (distance) C4'-P energy: -126.157 bonds (distance) P-C4' energy: -109.655 flat angles C4'-P-C4' energy: -140.725 flat angles P-C4'-P energy: -80.620 tors. eta vs tors. theta energy: -144.573 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1846.448125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.448125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.551224 (E_RNA) where: Base-Base interactions energy: -1274.067 where: short stacking energy: -527.224 Base-Backbone interact. energy: -0.890 local terms energy: -577.594434 where: bonds (distance) C4'-P energy: -116.127 bonds (distance) P-C4' energy: -113.040 flat angles C4'-P-C4' energy: -126.276 flat angles P-C4'-P energy: -93.888 tors. eta vs tors. theta energy: -128.264 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2949.999218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.999218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.735351 (E_RNA) where: Base-Base interactions energy: -2075.019 where: short stacking energy: -865.588 Base-Backbone interact. energy: 6.003 local terms energy: -881.718852 where: bonds (distance) C4'-P energy: -159.148 bonds (distance) P-C4' energy: -151.374 flat angles C4'-P-C4' energy: -180.245 flat angles P-C4'-P energy: -127.828 tors. eta vs tors. theta energy: -263.124 Dist. restrs. and SS energy: 0.736 (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: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2824.502685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.502685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.053206 (E_RNA) where: Base-Base interactions energy: -1950.827 where: short stacking energy: -805.841 Base-Backbone interact. energy: -1.420 local terms energy: -873.806353 where: bonds (distance) C4'-P energy: -158.821 bonds (distance) P-C4' energy: -161.882 flat angles C4'-P-C4' energy: -179.066 flat angles P-C4'-P energy: -133.062 tors. eta vs tors. theta energy: -240.977 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2737.074642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.074642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.279328 (E_RNA) where: Base-Base interactions energy: -1905.429 where: short stacking energy: -803.075 Base-Backbone interact. energy: -2.956 local terms energy: -830.893723 where: bonds (distance) C4'-P energy: -126.869 bonds (distance) P-C4' energy: -158.275 flat angles C4'-P-C4' energy: -185.526 flat angles P-C4'-P energy: -121.386 tors. eta vs tors. theta energy: -238.838 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2624.290835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.290835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.774095 (E_RNA) where: Base-Base interactions energy: -1828.301 where: short stacking energy: -777.043 Base-Backbone interact. energy: -1.086 local terms energy: -797.386643 where: bonds (distance) C4'-P energy: -154.152 bonds (distance) P-C4' energy: -150.321 flat angles C4'-P-C4' energy: -162.326 flat angles P-C4'-P energy: -91.507 tors. eta vs tors. theta energy: -239.080 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2409.198888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.198888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.240446 (E_RNA) where: Base-Base interactions energy: -1652.247 where: short stacking energy: -691.041 Base-Backbone interact. energy: -0.906 local terms energy: -758.087317 where: bonds (distance) C4'-P energy: -148.177 bonds (distance) P-C4' energy: -151.440 flat angles C4'-P-C4' energy: -157.133 flat angles P-C4'-P energy: -110.334 tors. eta vs tors. theta energy: -191.003 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -2277.388658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.388658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.839580 (E_RNA) where: Base-Base interactions energy: -1556.297 where: short stacking energy: -660.304 Base-Backbone interact. energy: 1.345 local terms energy: -724.887080 where: bonds (distance) C4'-P energy: -148.999 bonds (distance) P-C4' energy: -128.292 flat angles C4'-P-C4' energy: -157.087 flat angles P-C4'-P energy: -102.412 tors. eta vs tors. theta energy: -188.097 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: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -2152.573274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.573274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.273367 (E_RNA) where: Base-Base interactions energy: -1452.185 where: short stacking energy: -638.281 Base-Backbone interact. energy: -3.898 local terms energy: -698.189524 where: bonds (distance) C4'-P energy: -132.170 bonds (distance) P-C4' energy: -125.918 flat angles C4'-P-C4' energy: -160.144 flat angles P-C4'-P energy: -101.533 tors. eta vs tors. theta energy: -178.425 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1971.059639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.059639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.577480 (E_RNA) where: Base-Base interactions energy: -1331.578 where: short stacking energy: -604.979 Base-Backbone interact. energy: -0.042 local terms energy: -640.957078 where: bonds (distance) C4'-P energy: -124.973 bonds (distance) P-C4' energy: -124.723 flat angles C4'-P-C4' energy: -147.969 flat angles P-C4'-P energy: -88.962 tors. eta vs tors. theta energy: -154.330 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -2015.309396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.309396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.111269 (E_RNA) where: Base-Base interactions energy: -1375.566 where: short stacking energy: -577.061 Base-Backbone interact. energy: 0.918 local terms energy: -643.462954 where: bonds (distance) C4'-P energy: -113.879 bonds (distance) P-C4' energy: -124.397 flat angles C4'-P-C4' energy: -140.204 flat angles P-C4'-P energy: -100.567 tors. eta vs tors. theta energy: -164.416 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1842.007378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.007378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.283507 (E_RNA) where: Base-Base interactions energy: -1271.406 where: short stacking energy: -525.918 Base-Backbone interact. energy: 10.396 local terms energy: -583.273390 where: bonds (distance) C4'-P energy: -118.576 bonds (distance) P-C4' energy: -116.731 flat angles C4'-P-C4' energy: -125.398 flat angles P-C4'-P energy: -94.172 tors. eta vs tors. theta energy: -128.395 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: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2970.710410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.710410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.829394 (E_RNA) where: Base-Base interactions energy: -2054.101 where: short stacking energy: -867.639 Base-Backbone interact. energy: 6.447 local terms energy: -924.176216 where: bonds (distance) C4'-P energy: -169.136 bonds (distance) P-C4' energy: -154.220 flat angles C4'-P-C4' energy: -193.521 flat angles P-C4'-P energy: -140.093 tors. eta vs tors. theta energy: -267.208 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2804.148515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.148515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.362775 (E_RNA) where: Base-Base interactions energy: -1952.543 where: short stacking energy: -808.906 Base-Backbone interact. energy: -4.426 local terms energy: -849.394215 where: bonds (distance) C4'-P energy: -161.208 bonds (distance) P-C4' energy: -157.025 flat angles C4'-P-C4' energy: -180.880 flat angles P-C4'-P energy: -112.325 tors. eta vs tors. theta energy: -237.957 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2738.483718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.483718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.124679 (E_RNA) where: Base-Base interactions energy: -1892.542 where: short stacking energy: -814.254 Base-Backbone interact. energy: -4.050 local terms energy: -844.532533 where: bonds (distance) C4'-P energy: -140.958 bonds (distance) P-C4' energy: -172.666 flat angles C4'-P-C4' energy: -181.717 flat angles P-C4'-P energy: -108.683 tors. eta vs tors. theta energy: -240.509 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2616.874198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.874198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.360999 (E_RNA) where: Base-Base interactions energy: -1820.215 where: short stacking energy: -760.504 Base-Backbone interact. energy: -1.811 local terms energy: -796.334991 where: bonds (distance) C4'-P energy: -145.781 bonds (distance) P-C4' energy: -132.096 flat angles C4'-P-C4' energy: -176.038 flat angles P-C4'-P energy: -119.226 tors. eta vs tors. theta energy: -223.195 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2411.919525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.919525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.389933 (E_RNA) where: Base-Base interactions energy: -1626.613 where: short stacking energy: -692.198 Base-Backbone interact. energy: -1.891 local terms energy: -785.886493 where: bonds (distance) C4'-P energy: -161.236 bonds (distance) P-C4' energy: -132.031 flat angles C4'-P-C4' energy: -173.696 flat angles P-C4'-P energy: -111.466 tors. eta vs tors. theta energy: -207.457 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -2318.892165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.892165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.805137 (E_RNA) where: Base-Base interactions energy: -1546.635 where: short stacking energy: -668.505 Base-Backbone interact. energy: 0.663 local terms energy: -774.832895 where: bonds (distance) C4'-P energy: -153.505 bonds (distance) P-C4' energy: -165.454 flat angles C4'-P-C4' energy: -160.183 flat angles P-C4'-P energy: -106.517 tors. eta vs tors. theta energy: -189.174 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -2179.292296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.292296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.056497 (E_RNA) where: Base-Base interactions energy: -1465.895 where: short stacking energy: -634.189 Base-Backbone interact. energy: 2.108 local terms energy: -719.269658 where: bonds (distance) C4'-P energy: -149.243 bonds (distance) P-C4' energy: -126.450 flat angles C4'-P-C4' energy: -148.779 flat angles P-C4'-P energy: -101.839 tors. eta vs tors. theta energy: -192.958 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -2006.997313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.997313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.949467 (E_RNA) where: Base-Base interactions energy: -1346.586 where: short stacking energy: -549.365 Base-Backbone interact. energy: -3.053 local terms energy: -659.310468 where: bonds (distance) C4'-P energy: -131.301 bonds (distance) P-C4' energy: -128.839 flat angles C4'-P-C4' energy: -153.576 flat angles P-C4'-P energy: -104.403 tors. eta vs tors. theta energy: -141.191 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1928.566519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.566519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.949240 (E_RNA) where: Base-Base interactions energy: -1342.110 where: short stacking energy: -565.343 Base-Backbone interact. energy: -1.260 local terms energy: -587.579782 where: bonds (distance) C4'-P energy: -107.844 bonds (distance) P-C4' energy: -125.132 flat angles C4'-P-C4' energy: -126.937 flat angles P-C4'-P energy: -86.778 tors. eta vs tors. theta energy: -140.889 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: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1861.736495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.736495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.032959 (E_RNA) where: Base-Base interactions energy: -1290.977 where: short stacking energy: -549.837 Base-Backbone interact. energy: 1.484 local terms energy: -574.540500 where: bonds (distance) C4'-P energy: -119.087 bonds (distance) P-C4' energy: -138.557 flat angles C4'-P-C4' energy: -111.628 flat angles P-C4'-P energy: -73.901 tors. eta vs tors. theta energy: -131.368 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2961.066215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.066215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.965944 (E_RNA) where: Base-Base interactions energy: -2036.307 where: short stacking energy: -842.937 Base-Backbone interact. energy: -2.862 local terms energy: -923.797218 where: bonds (distance) C4'-P energy: -162.698 bonds (distance) P-C4' energy: -168.633 flat angles C4'-P-C4' energy: -185.930 flat angles P-C4'-P energy: -144.468 tors. eta vs tors. theta energy: -262.068 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2829.756048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.756048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.161930 (E_RNA) where: Base-Base interactions energy: -1958.656 where: short stacking energy: -823.826 Base-Backbone interact. energy: -2.814 local terms energy: -869.692407 where: bonds (distance) C4'-P energy: -162.025 bonds (distance) P-C4' energy: -146.558 flat angles C4'-P-C4' energy: -188.763 flat angles P-C4'-P energy: -128.945 tors. eta vs tors. theta energy: -243.402 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2733.670370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.670370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.109532 (E_RNA) where: Base-Base interactions energy: -1898.905 where: short stacking energy: -804.575 Base-Backbone interact. energy: 2.529 local terms energy: -839.733131 where: bonds (distance) C4'-P energy: -157.446 bonds (distance) P-C4' energy: -155.669 flat angles C4'-P-C4' energy: -169.797 flat angles P-C4'-P energy: -119.195 tors. eta vs tors. theta energy: -237.627 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2642.462125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.462125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.122041 (E_RNA) where: Base-Base interactions energy: -1837.791 where: short stacking energy: -769.509 Base-Backbone interact. energy: -4.701 local terms energy: -801.629538 where: bonds (distance) C4'-P energy: -139.612 bonds (distance) P-C4' energy: -154.561 flat angles C4'-P-C4' energy: -166.050 flat angles P-C4'-P energy: -119.317 tors. eta vs tors. theta energy: -222.089 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2422.100141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.100141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.464717 (E_RNA) where: Base-Base interactions energy: -1661.973 where: short stacking energy: -669.920 Base-Backbone interact. energy: -0.588 local terms energy: -760.903610 where: bonds (distance) C4'-P energy: -140.952 bonds (distance) P-C4' energy: -164.020 flat angles C4'-P-C4' energy: -172.073 flat angles P-C4'-P energy: -94.761 tors. eta vs tors. theta energy: -189.097 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2282.860334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.860334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.815895 (E_RNA) where: Base-Base interactions energy: -1569.513 where: short stacking energy: -660.481 Base-Backbone interact. energy: -1.668 local terms energy: -713.634630 where: bonds (distance) C4'-P energy: -139.447 bonds (distance) P-C4' energy: -133.424 flat angles C4'-P-C4' energy: -156.039 flat angles P-C4'-P energy: -101.061 tors. eta vs tors. theta energy: -183.664 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -2197.393149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.393149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.887763 (E_RNA) where: Base-Base interactions energy: -1508.041 where: short stacking energy: -658.887 Base-Backbone interact. energy: -3.569 local terms energy: -688.277499 where: bonds (distance) C4'-P energy: -106.845 bonds (distance) P-C4' energy: -151.245 flat angles C4'-P-C4' energy: -144.138 flat angles P-C4'-P energy: -90.392 tors. eta vs tors. theta energy: -195.657 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -2043.159526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.159526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.484192 (E_RNA) where: Base-Base interactions energy: -1375.552 where: short stacking energy: -578.914 Base-Backbone interact. energy: -2.458 local terms energy: -668.474340 where: bonds (distance) C4'-P energy: -135.558 bonds (distance) P-C4' energy: -138.339 flat angles C4'-P-C4' energy: -152.402 flat angles P-C4'-P energy: -93.224 tors. eta vs tors. theta energy: -148.951 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1963.767530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.767530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.486742 (E_RNA) where: Base-Base interactions energy: -1301.375 where: short stacking energy: -559.179 Base-Backbone interact. energy: -3.919 local terms energy: -661.192274 where: bonds (distance) C4'-P energy: -122.704 bonds (distance) P-C4' energy: -151.285 flat angles C4'-P-C4' energy: -146.468 flat angles P-C4'-P energy: -82.041 tors. eta vs tors. theta energy: -158.695 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1840.189259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.189259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.252552 (E_RNA) where: Base-Base interactions energy: -1290.532 where: short stacking energy: -537.445 Base-Backbone interact. energy: 6.536 local terms energy: -559.256113 where: bonds (distance) C4'-P energy: -103.742 bonds (distance) P-C4' energy: -120.336 flat angles C4'-P-C4' energy: -118.583 flat angles P-C4'-P energy: -94.998 tors. eta vs tors. theta energy: -121.597 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: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2918.283416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.283416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.724179 (E_RNA) where: Base-Base interactions energy: -2023.563 where: short stacking energy: -842.711 Base-Backbone interact. energy: -5.109 local terms energy: -891.052581 where: bonds (distance) C4'-P energy: -164.695 bonds (distance) P-C4' energy: -162.758 flat angles C4'-P-C4' energy: -187.097 flat angles P-C4'-P energy: -127.338 tors. eta vs tors. theta energy: -249.165 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2855.969093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.969093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.616791 (E_RNA) where: Base-Base interactions energy: -1970.715 where: short stacking energy: -823.456 Base-Backbone interact. energy: -2.573 local terms energy: -884.329386 where: bonds (distance) C4'-P energy: -148.485 bonds (distance) P-C4' energy: -170.970 flat angles C4'-P-C4' energy: -182.056 flat angles P-C4'-P energy: -137.790 tors. eta vs tors. theta energy: -245.028 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2769.871477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.871477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.678770 (E_RNA) where: Base-Base interactions energy: -1892.089 where: short stacking energy: -795.284 Base-Backbone interact. energy: -0.682 local terms energy: -879.907383 where: bonds (distance) C4'-P energy: -165.692 bonds (distance) P-C4' energy: -150.734 flat angles C4'-P-C4' energy: -188.039 flat angles P-C4'-P energy: -132.060 tors. eta vs tors. theta energy: -243.381 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2646.347085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.347085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.961863 (E_RNA) where: Base-Base interactions energy: -1819.833 where: short stacking energy: -795.326 Base-Backbone interact. energy: -2.361 local terms energy: -826.768072 where: bonds (distance) C4'-P energy: -153.842 bonds (distance) P-C4' energy: -149.270 flat angles C4'-P-C4' energy: -176.073 flat angles P-C4'-P energy: -112.452 tors. eta vs tors. theta energy: -235.131 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -2413.214680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.214680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.305331 (E_RNA) where: Base-Base interactions energy: -1616.298 where: short stacking energy: -691.927 Base-Backbone interact. energy: -4.765 local terms energy: -793.242177 where: bonds (distance) C4'-P energy: -144.575 bonds (distance) P-C4' energy: -152.986 flat angles C4'-P-C4' energy: -184.836 flat angles P-C4'-P energy: -116.643 tors. eta vs tors. theta energy: -194.203 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2293.836250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.836250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.140139 (E_RNA) where: Base-Base interactions energy: -1576.164 where: short stacking energy: -669.304 Base-Backbone interact. energy: 8.263 local terms energy: -729.239502 where: bonds (distance) C4'-P energy: -125.745 bonds (distance) P-C4' energy: -153.809 flat angles C4'-P-C4' energy: -170.110 flat angles P-C4'-P energy: -88.513 tors. eta vs tors. theta energy: -191.063 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -2146.599541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.599541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.777096 (E_RNA) where: Base-Base interactions energy: -1453.705 where: short stacking energy: -624.125 Base-Backbone interact. energy: -1.812 local terms energy: -695.259624 where: bonds (distance) C4'-P energy: -132.377 bonds (distance) P-C4' energy: -140.613 flat angles C4'-P-C4' energy: -156.318 flat angles P-C4'-P energy: -85.169 tors. eta vs tors. theta energy: -180.784 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -2029.858672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.858672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.025896 (E_RNA) where: Base-Base interactions energy: -1372.575 where: short stacking energy: -592.105 Base-Backbone interact. energy: -3.830 local terms energy: -656.621011 where: bonds (distance) C4'-P energy: -134.968 bonds (distance) P-C4' energy: -145.492 flat angles C4'-P-C4' energy: -123.667 flat angles P-C4'-P energy: -102.068 tors. eta vs tors. theta energy: -150.425 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: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1962.684861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.684861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.394378 (E_RNA) where: Base-Base interactions energy: -1345.869 where: short stacking energy: -562.724 Base-Backbone interact. energy: -0.974 local terms energy: -617.551414 where: bonds (distance) C4'-P energy: -131.990 bonds (distance) P-C4' energy: -127.925 flat angles C4'-P-C4' energy: -148.420 flat angles P-C4'-P energy: -91.822 tors. eta vs tors. theta energy: -117.395 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1829.398283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.398283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.263596 (E_RNA) where: Base-Base interactions energy: -1256.378 where: short stacking energy: -506.235 Base-Backbone interact. energy: -0.081 local terms energy: -578.804484 where: bonds (distance) C4'-P energy: -112.418 bonds (distance) P-C4' energy: -120.024 flat angles C4'-P-C4' energy: -159.839 flat angles P-C4'-P energy: -85.296 tors. eta vs tors. theta energy: -101.227 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: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2963.727008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.727008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.358999 (E_RNA) where: Base-Base interactions energy: -2090.097 where: short stacking energy: -875.880 Base-Backbone interact. energy: 0.713 local terms energy: -875.975298 where: bonds (distance) C4'-P energy: -158.892 bonds (distance) P-C4' energy: -155.074 flat angles C4'-P-C4' energy: -179.410 flat angles P-C4'-P energy: -120.108 tors. eta vs tors. theta energy: -262.492 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2853.269155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.269155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.836583 (E_RNA) where: Base-Base interactions energy: -1996.068 where: short stacking energy: -831.465 Base-Backbone interact. energy: -0.913 local terms energy: -857.855948 where: bonds (distance) C4'-P energy: -153.559 bonds (distance) P-C4' energy: -166.017 flat angles C4'-P-C4' energy: -166.910 flat angles P-C4'-P energy: -133.600 tors. eta vs tors. theta energy: -237.770 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2748.590800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.590800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.989886 (E_RNA) where: Base-Base interactions energy: -1885.148 where: short stacking energy: -793.789 Base-Backbone interact. energy: -3.757 local terms energy: -863.085575 where: bonds (distance) C4'-P energy: -166.383 bonds (distance) P-C4' energy: -163.888 flat angles C4'-P-C4' energy: -185.166 flat angles P-C4'-P energy: -105.736 tors. eta vs tors. theta energy: -241.912 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2607.071772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.071772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.655491 (E_RNA) where: Base-Base interactions energy: -1812.696 where: short stacking energy: -776.100 Base-Backbone interact. energy: -0.317 local terms energy: -798.642288 where: bonds (distance) C4'-P energy: -143.385 bonds (distance) P-C4' energy: -150.983 flat angles C4'-P-C4' energy: -169.290 flat angles P-C4'-P energy: -109.161 tors. eta vs tors. theta energy: -225.823 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2442.892209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.892209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.959118 (E_RNA) where: Base-Base interactions energy: -1679.972 where: short stacking energy: -727.218 Base-Backbone interact. energy: 2.809 local terms energy: -767.796081 where: bonds (distance) C4'-P energy: -145.241 bonds (distance) P-C4' energy: -139.792 flat angles C4'-P-C4' energy: -171.019 flat angles P-C4'-P energy: -110.793 tors. eta vs tors. theta energy: -200.952 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -2300.377858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.377858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.419820 (E_RNA) where: Base-Base interactions energy: -1590.119 where: short stacking energy: -704.076 Base-Backbone interact. energy: 1.920 local terms energy: -715.220793 where: bonds (distance) C4'-P energy: -122.598 bonds (distance) P-C4' energy: -163.105 flat angles C4'-P-C4' energy: -149.796 flat angles P-C4'-P energy: -85.289 tors. eta vs tors. theta energy: -194.433 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -2176.370628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.370628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.757675 (E_RNA) where: Base-Base interactions energy: -1490.594 where: short stacking energy: -640.386 Base-Backbone interact. energy: -4.265 local terms energy: -683.899331 where: bonds (distance) C4'-P energy: -141.134 bonds (distance) P-C4' energy: -120.122 flat angles C4'-P-C4' energy: -160.989 flat angles P-C4'-P energy: -104.316 tors. eta vs tors. theta energy: -157.338 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: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -2045.751629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.751629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.936548 (E_RNA) where: Base-Base interactions energy: -1382.251 where: short stacking energy: -602.692 Base-Backbone interact. energy: 3.570 local terms energy: -670.255946 where: bonds (distance) C4'-P energy: -133.026 bonds (distance) P-C4' energy: -149.429 flat angles C4'-P-C4' energy: -152.519 flat angles P-C4'-P energy: -80.450 tors. eta vs tors. theta energy: -154.831 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1939.677094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.677094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.728986 (E_RNA) where: Base-Base interactions energy: -1324.475 where: short stacking energy: -550.425 Base-Backbone interact. energy: 1.824 local terms energy: -621.078228 where: bonds (distance) C4'-P energy: -129.003 bonds (distance) P-C4' energy: -117.932 flat angles C4'-P-C4' energy: -147.501 flat angles P-C4'-P energy: -78.266 tors. eta vs tors. theta energy: -148.376 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1841.976693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.976693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.798169 (E_RNA) where: Base-Base interactions energy: -1256.678 where: short stacking energy: -505.958 Base-Backbone interact. energy: -5.148 local terms energy: -585.971863 where: bonds (distance) C4'-P energy: -109.695 bonds (distance) P-C4' energy: -135.207 flat angles C4'-P-C4' energy: -133.753 flat angles P-C4'-P energy: -91.475 tors. eta vs tors. theta energy: -115.841 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2981.350792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.350792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.517139 (E_RNA) where: Base-Base interactions energy: -2117.271 where: short stacking energy: -875.210 Base-Backbone interact. energy: 0.903 local terms energy: -866.149179 where: bonds (distance) C4'-P energy: -143.303 bonds (distance) P-C4' energy: -156.431 flat angles C4'-P-C4' energy: -186.934 flat angles P-C4'-P energy: -122.706 tors. eta vs tors. theta energy: -256.774 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2838.776909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.776909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.194541 (E_RNA) where: Base-Base interactions energy: -1959.148 where: short stacking energy: -794.449 Base-Backbone interact. energy: 1.097 local terms energy: -882.144266 where: bonds (distance) C4'-P energy: -163.440 bonds (distance) P-C4' energy: -170.028 flat angles C4'-P-C4' energy: -186.352 flat angles P-C4'-P energy: -116.349 tors. eta vs tors. theta energy: -245.974 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2740.260981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.260981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.804143 (E_RNA) where: Base-Base interactions energy: -1872.510 where: short stacking energy: -798.808 Base-Backbone interact. energy: -0.321 local terms energy: -868.973101 where: bonds (distance) C4'-P energy: -152.536 bonds (distance) P-C4' energy: -168.342 flat angles C4'-P-C4' energy: -186.412 flat angles P-C4'-P energy: -122.256 tors. eta vs tors. theta energy: -239.428 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2610.726736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.726736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.111827 (E_RNA) where: Base-Base interactions energy: -1806.258 where: short stacking energy: -748.685 Base-Backbone interact. energy: -1.727 local terms energy: -806.126770 where: bonds (distance) C4'-P energy: -141.793 bonds (distance) P-C4' energy: -160.428 flat angles C4'-P-C4' energy: -175.029 flat angles P-C4'-P energy: -108.165 tors. eta vs tors. theta energy: -220.712 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: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -2425.794736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.794736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.748559 (E_RNA) where: Base-Base interactions energy: -1648.008 where: short stacking energy: -696.239 Base-Backbone interact. energy: 2.338 local terms energy: -783.078814 where: bonds (distance) C4'-P energy: -139.736 bonds (distance) P-C4' energy: -149.732 flat angles C4'-P-C4' energy: -172.547 flat angles P-C4'-P energy: -121.339 tors. eta vs tors. theta energy: -199.724 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -2245.014557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.014557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.720811 (E_RNA) where: Base-Base interactions energy: -1503.962 where: short stacking energy: -650.986 Base-Backbone interact. energy: 1.509 local terms energy: -745.268027 where: bonds (distance) C4'-P energy: -148.493 bonds (distance) P-C4' energy: -141.768 flat angles C4'-P-C4' energy: -164.112 flat angles P-C4'-P energy: -112.437 tors. eta vs tors. theta energy: -178.457 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -2145.388293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.388293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.654435 (E_RNA) where: Base-Base interactions energy: -1436.153 where: short stacking energy: -603.346 Base-Backbone interact. energy: -2.291 local terms energy: -710.210368 where: bonds (distance) C4'-P energy: -143.662 bonds (distance) P-C4' energy: -146.827 flat angles C4'-P-C4' energy: -166.131 flat angles P-C4'-P energy: -95.427 tors. eta vs tors. theta energy: -158.163 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: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -2021.542356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.542356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.560016 (E_RNA) where: Base-Base interactions energy: -1358.065 where: short stacking energy: -576.673 Base-Backbone interact. energy: 1.463 local terms energy: -666.958472 where: bonds (distance) C4'-P energy: -128.813 bonds (distance) P-C4' energy: -145.870 flat angles C4'-P-C4' energy: -149.879 flat angles P-C4'-P energy: -96.480 tors. eta vs tors. theta energy: -145.917 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1942.578843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.578843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.386340 (E_RNA) where: Base-Base interactions energy: -1320.722 where: short stacking energy: -557.193 Base-Backbone interact. energy: -2.492 local terms energy: -621.172506 where: bonds (distance) C4'-P energy: -111.513 bonds (distance) P-C4' energy: -141.611 flat angles C4'-P-C4' energy: -162.717 flat angles P-C4'-P energy: -65.470 tors. eta vs tors. theta energy: -139.862 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: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1809.433573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.433573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.458726 (E_RNA) where: Base-Base interactions energy: -1242.557 where: short stacking energy: -529.947 Base-Backbone interact. energy: -0.977 local terms energy: -576.925050 where: bonds (distance) C4'-P energy: -121.068 bonds (distance) P-C4' energy: -127.055 flat angles C4'-P-C4' energy: -129.336 flat angles P-C4'-P energy: -86.012 tors. eta vs tors. theta energy: -113.453 Dist. restrs. and SS energy: 11.025 (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: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2974.261995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.261995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.955835 (E_RNA) where: Base-Base interactions energy: -2052.924 where: short stacking energy: -862.691 Base-Backbone interact. energy: -3.178 local terms energy: -919.853982 where: bonds (distance) C4'-P energy: -163.714 bonds (distance) P-C4' energy: -170.385 flat angles C4'-P-C4' energy: -189.292 flat angles P-C4'-P energy: -133.793 tors. eta vs tors. theta energy: -262.670 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2861.444417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.444417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.727957 (E_RNA) where: Base-Base interactions energy: -1978.786 where: short stacking energy: -808.978 Base-Backbone interact. energy: 3.428 local terms energy: -887.369789 where: bonds (distance) C4'-P energy: -163.832 bonds (distance) P-C4' energy: -161.239 flat angles C4'-P-C4' energy: -192.444 flat angles P-C4'-P energy: -133.022 tors. eta vs tors. theta energy: -236.833 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2713.518503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.518503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.903458 (E_RNA) where: Base-Base interactions energy: -1847.746 where: short stacking energy: -811.092 Base-Backbone interact. energy: -4.615 local terms energy: -863.542622 where: bonds (distance) C4'-P energy: -138.355 bonds (distance) P-C4' energy: -169.818 flat angles C4'-P-C4' energy: -184.910 flat angles P-C4'-P energy: -132.394 tors. eta vs tors. theta energy: -238.066 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2603.518497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.518497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.984805 (E_RNA) where: Base-Base interactions energy: -1827.121 where: short stacking energy: -767.317 Base-Backbone interact. energy: -1.147 local terms energy: -777.716392 where: bonds (distance) C4'-P energy: -140.947 bonds (distance) P-C4' energy: -149.099 flat angles C4'-P-C4' energy: -175.951 flat angles P-C4'-P energy: -108.518 tors. eta vs tors. theta energy: -203.202 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2424.740988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.740988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.564748 (E_RNA) where: Base-Base interactions energy: -1672.541 where: short stacking energy: -694.668 Base-Backbone interact. energy: 3.358 local terms energy: -757.381520 where: bonds (distance) C4'-P energy: -132.677 bonds (distance) P-C4' energy: -140.460 flat angles C4'-P-C4' energy: -167.396 flat angles P-C4'-P energy: -111.474 tors. eta vs tors. theta energy: -205.374 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -2261.894720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.894720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.379980 (E_RNA) where: Base-Base interactions energy: -1540.614 where: short stacking energy: -663.832 Base-Backbone interact. energy: -0.010 local terms energy: -724.756145 where: bonds (distance) C4'-P energy: -131.725 bonds (distance) P-C4' energy: -125.154 flat angles C4'-P-C4' energy: -169.228 flat angles P-C4'-P energy: -104.563 tors. eta vs tors. theta energy: -194.086 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -2168.700197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.700197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.487107 (E_RNA) where: Base-Base interactions energy: -1465.775 where: short stacking energy: -595.650 Base-Backbone interact. energy: -0.606 local terms energy: -704.106034 where: bonds (distance) C4'-P energy: -136.238 bonds (distance) P-C4' energy: -142.272 flat angles C4'-P-C4' energy: -160.009 flat angles P-C4'-P energy: -103.674 tors. eta vs tors. theta energy: -161.914 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1985.930118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.930118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.787654 (E_RNA) where: Base-Base interactions energy: -1350.733 where: short stacking energy: -548.634 Base-Backbone interact. energy: -2.676 local terms energy: -639.378384 where: bonds (distance) C4'-P energy: -131.048 bonds (distance) P-C4' energy: -130.787 flat angles C4'-P-C4' energy: -160.708 flat angles P-C4'-P energy: -82.746 tors. eta vs tors. theta energy: -134.090 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1937.948459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.948459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.436969 (E_RNA) where: Base-Base interactions energy: -1298.917 where: short stacking energy: -540.404 Base-Backbone interact. energy: -3.090 local terms energy: -642.430470 where: bonds (distance) C4'-P energy: -124.017 bonds (distance) P-C4' energy: -128.055 flat angles C4'-P-C4' energy: -156.223 flat angles P-C4'-P energy: -86.953 tors. eta vs tors. theta energy: -147.183 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1797.734106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.734106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.148996 (E_RNA) where: Base-Base interactions energy: -1208.164 where: short stacking energy: -494.721 Base-Backbone interact. energy: 4.383 local terms energy: -600.368372 where: bonds (distance) C4'-P energy: -131.785 bonds (distance) P-C4' energy: -132.664 flat angles C4'-P-C4' energy: -145.773 flat angles P-C4'-P energy: -100.096 tors. eta vs tors. theta energy: -90.050 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2947.514461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.514461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.547675 (E_RNA) where: Base-Base interactions energy: -2054.016 where: short stacking energy: -854.455 Base-Backbone interact. energy: -3.222 local terms energy: -891.309858 where: bonds (distance) C4'-P energy: -177.226 bonds (distance) P-C4' energy: -153.050 flat angles C4'-P-C4' energy: -178.842 flat angles P-C4'-P energy: -129.986 tors. eta vs tors. theta energy: -252.205 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2819.857150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.857150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.355084 (E_RNA) where: Base-Base interactions energy: -1965.967 where: short stacking energy: -802.366 Base-Backbone interact. energy: -0.181 local terms energy: -855.207947 where: bonds (distance) C4'-P energy: -148.108 bonds (distance) P-C4' energy: -169.369 flat angles C4'-P-C4' energy: -176.763 flat angles P-C4'-P energy: -123.377 tors. eta vs tors. theta energy: -237.591 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: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2744.587571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.587571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.987639 (E_RNA) where: Base-Base interactions energy: -1899.915 where: short stacking energy: -793.305 Base-Backbone interact. energy: -3.548 local terms energy: -842.524511 where: bonds (distance) C4'-P energy: -138.552 bonds (distance) P-C4' energy: -153.645 flat angles C4'-P-C4' energy: -180.431 flat angles P-C4'-P energy: -125.705 tors. eta vs tors. theta energy: -244.191 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2595.626469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.626469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.773043 (E_RNA) where: Base-Base interactions energy: -1799.368 where: short stacking energy: -736.284 Base-Backbone interact. energy: -0.828 local terms energy: -796.576502 where: bonds (distance) C4'-P energy: -146.580 bonds (distance) P-C4' energy: -163.417 flat angles C4'-P-C4' energy: -177.302 flat angles P-C4'-P energy: -107.690 tors. eta vs tors. theta energy: -201.588 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2436.632311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.632311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.622998 (E_RNA) where: Base-Base interactions energy: -1688.115 where: short stacking energy: -687.127 Base-Backbone interact. energy: 4.306 local terms energy: -754.814680 where: bonds (distance) C4'-P energy: -135.073 bonds (distance) P-C4' energy: -165.019 flat angles C4'-P-C4' energy: -165.095 flat angles P-C4'-P energy: -97.461 tors. eta vs tors. theta energy: -192.167 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -2272.015423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.015423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.514867 (E_RNA) where: Base-Base interactions energy: -1569.932 where: short stacking energy: -652.528 Base-Backbone interact. energy: 5.265 local terms energy: -708.848484 where: bonds (distance) C4'-P energy: -129.436 bonds (distance) P-C4' energy: -137.475 flat angles C4'-P-C4' energy: -164.896 flat angles P-C4'-P energy: -103.284 tors. eta vs tors. theta energy: -173.757 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -2137.767225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.767225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.148255 (E_RNA) where: Base-Base interactions energy: -1437.296 where: short stacking energy: -610.072 Base-Backbone interact. energy: -2.562 local terms energy: -701.290808 where: bonds (distance) C4'-P energy: -121.995 bonds (distance) P-C4' energy: -140.715 flat angles C4'-P-C4' energy: -170.231 flat angles P-C4'-P energy: -98.755 tors. eta vs tors. theta energy: -169.595 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1995.901406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.901406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.590342 (E_RNA) where: Base-Base interactions energy: -1339.557 where: short stacking energy: -561.096 Base-Backbone interact. energy: 6.166 local terms energy: -664.198778 where: bonds (distance) C4'-P energy: -139.125 bonds (distance) P-C4' energy: -144.366 flat angles C4'-P-C4' energy: -150.906 flat angles P-C4'-P energy: -92.704 tors. eta vs tors. theta energy: -137.098 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1884.591091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.591091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.977986 (E_RNA) where: Base-Base interactions energy: -1277.843 where: short stacking energy: -560.394 Base-Backbone interact. energy: -1.974 local terms energy: -610.160806 where: bonds (distance) C4'-P energy: -155.144 bonds (distance) P-C4' energy: -114.553 flat angles C4'-P-C4' energy: -132.232 flat angles P-C4'-P energy: -77.312 tors. eta vs tors. theta energy: -130.920 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1789.746946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.746946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.440481 (E_RNA) where: Base-Base interactions energy: -1226.737 where: short stacking energy: -468.132 Base-Backbone interact. energy: 0.898 local terms energy: -568.601768 where: bonds (distance) C4'-P energy: -119.526 bonds (distance) P-C4' energy: -123.217 flat angles C4'-P-C4' energy: -139.094 flat angles P-C4'-P energy: -84.273 tors. eta vs tors. theta energy: -102.493 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2976.867600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.867600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.255782 (E_RNA) where: Base-Base interactions energy: -2102.855 where: short stacking energy: -877.339 Base-Backbone interact. energy: -6.048 local terms energy: -870.352602 where: bonds (distance) C4'-P energy: -163.633 bonds (distance) P-C4' energy: -150.635 flat angles C4'-P-C4' energy: -179.942 flat angles P-C4'-P energy: -115.579 tors. eta vs tors. theta energy: -260.563 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2798.406022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.406022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.461083 (E_RNA) where: Base-Base interactions energy: -1973.850 where: short stacking energy: -810.753 Base-Backbone interact. energy: -0.772 local terms energy: -824.839035 where: bonds (distance) C4'-P energy: -148.638 bonds (distance) P-C4' energy: -149.184 flat angles C4'-P-C4' energy: -183.706 flat angles P-C4'-P energy: -115.485 tors. eta vs tors. theta energy: -227.826 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2741.280512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.280512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.107101 (E_RNA) where: Base-Base interactions energy: -1872.358 where: short stacking energy: -795.315 Base-Backbone interact. energy: -1.752 local terms energy: -868.997616 where: bonds (distance) C4'-P energy: -161.252 bonds (distance) P-C4' energy: -165.742 flat angles C4'-P-C4' energy: -181.328 flat angles P-C4'-P energy: -120.053 tors. eta vs tors. theta energy: -240.622 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: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2573.806716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.806716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.685428 (E_RNA) where: Base-Base interactions energy: -1785.351 where: short stacking energy: -723.571 Base-Backbone interact. energy: 4.646 local terms energy: -794.979837 where: bonds (distance) C4'-P energy: -160.687 bonds (distance) P-C4' energy: -139.582 flat angles C4'-P-C4' energy: -174.406 flat angles P-C4'-P energy: -113.718 tors. eta vs tors. theta energy: -206.587 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2408.494827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.494827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.584020 (E_RNA) where: Base-Base interactions energy: -1669.610 where: short stacking energy: -702.302 Base-Backbone interact. energy: -3.307 local terms energy: -736.667103 where: bonds (distance) C4'-P energy: -127.788 bonds (distance) P-C4' energy: -150.845 flat angles C4'-P-C4' energy: -170.514 flat angles P-C4'-P energy: -94.746 tors. eta vs tors. theta energy: -192.774 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -2233.838885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.838885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.752076 (E_RNA) where: Base-Base interactions energy: -1550.776 where: short stacking energy: -659.243 Base-Backbone interact. energy: 3.976 local terms energy: -688.951954 where: bonds (distance) C4'-P energy: -120.009 bonds (distance) P-C4' energy: -135.936 flat angles C4'-P-C4' energy: -155.708 flat angles P-C4'-P energy: -108.811 tors. eta vs tors. theta energy: -168.488 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -2171.167946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.167946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.532943 (E_RNA) where: Base-Base interactions energy: -1459.737 where: short stacking energy: -602.727 Base-Backbone interact. energy: 0.221 local terms energy: -715.016919 where: bonds (distance) C4'-P energy: -132.850 bonds (distance) P-C4' energy: -134.115 flat angles C4'-P-C4' energy: -166.215 flat angles P-C4'-P energy: -101.650 tors. eta vs tors. theta energy: -180.188 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: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1988.865423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.865423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.127914 (E_RNA) where: Base-Base interactions energy: -1339.612 where: short stacking energy: -564.668 Base-Backbone interact. energy: -3.307 local terms energy: -649.209002 where: bonds (distance) C4'-P energy: -146.255 bonds (distance) P-C4' energy: -117.295 flat angles C4'-P-C4' energy: -149.074 flat angles P-C4'-P energy: -98.748 tors. eta vs tors. theta energy: -137.836 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: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1923.713940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.713940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.597889 (E_RNA) where: Base-Base interactions energy: -1284.907 where: short stacking energy: -549.150 Base-Backbone interact. energy: 1.563 local terms energy: -643.253233 where: bonds (distance) C4'-P energy: -118.538 bonds (distance) P-C4' energy: -118.832 flat angles C4'-P-C4' energy: -154.515 flat angles P-C4'-P energy: -95.807 tors. eta vs tors. theta energy: -155.562 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: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1843.848156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.848156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.351606 (E_RNA) where: Base-Base interactions energy: -1231.742 where: short stacking energy: -517.247 Base-Backbone interact. energy: 1.269 local terms energy: -617.878734 where: bonds (distance) C4'-P energy: -141.139 bonds (distance) P-C4' energy: -127.054 flat angles C4'-P-C4' energy: -137.307 flat angles P-C4'-P energy: -91.874 tors. eta vs tors. theta energy: -120.505 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: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2965.837605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.837605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.148803 (E_RNA) where: Base-Base interactions energy: -2086.836 where: short stacking energy: -873.471 Base-Backbone interact. energy: -1.713 local terms energy: -878.600597 where: bonds (distance) C4'-P energy: -152.168 bonds (distance) P-C4' energy: -169.351 flat angles C4'-P-C4' energy: -178.649 flat angles P-C4'-P energy: -121.552 tors. eta vs tors. theta energy: -256.881 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2820.460007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.460007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.620696 (E_RNA) where: Base-Base interactions energy: -1940.860 where: short stacking energy: -816.314 Base-Backbone interact. energy: 0.722 local terms energy: -881.482617 where: bonds (distance) C4'-P energy: -157.592 bonds (distance) P-C4' energy: -164.570 flat angles C4'-P-C4' energy: -188.640 flat angles P-C4'-P energy: -136.896 tors. eta vs tors. theta energy: -233.785 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2752.535015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.535015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.116192 (E_RNA) where: Base-Base interactions energy: -1877.473 where: short stacking energy: -819.902 Base-Backbone interact. energy: -0.533 local terms energy: -878.110518 where: bonds (distance) C4'-P energy: -148.725 bonds (distance) P-C4' energy: -146.873 flat angles C4'-P-C4' energy: -185.433 flat angles P-C4'-P energy: -133.887 tors. eta vs tors. theta energy: -263.193 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: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2571.851071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.851071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.057163 (E_RNA) where: Base-Base interactions energy: -1751.784 where: short stacking energy: -766.812 Base-Backbone interact. energy: -0.411 local terms energy: -821.862580 where: bonds (distance) C4'-P energy: -151.338 bonds (distance) P-C4' energy: -149.561 flat angles C4'-P-C4' energy: -182.967 flat angles P-C4'-P energy: -103.771 tors. eta vs tors. theta energy: -234.225 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2402.824924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.824924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.236443 (E_RNA) where: Base-Base interactions energy: -1661.519 where: short stacking energy: -688.507 Base-Backbone interact. energy: -1.034 local terms energy: -742.682545 where: bonds (distance) C4'-P energy: -146.522 bonds (distance) P-C4' energy: -142.156 flat angles C4'-P-C4' energy: -169.917 flat angles P-C4'-P energy: -90.018 tors. eta vs tors. theta energy: -194.069 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -2302.981798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.981798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.777703 (E_RNA) where: Base-Base interactions energy: -1547.476 where: short stacking energy: -665.482 Base-Backbone interact. energy: -1.242 local terms energy: -755.060034 where: bonds (distance) C4'-P energy: -149.044 bonds (distance) P-C4' energy: -144.189 flat angles C4'-P-C4' energy: -159.433 flat angles P-C4'-P energy: -100.635 tors. eta vs tors. theta energy: -201.759 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -2140.531332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.531332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.597915 (E_RNA) where: Base-Base interactions energy: -1460.737 where: short stacking energy: -572.879 Base-Backbone interact. energy: -3.041 local terms energy: -678.819929 where: bonds (distance) C4'-P energy: -132.699 bonds (distance) P-C4' energy: -135.088 flat angles C4'-P-C4' energy: -161.577 flat angles P-C4'-P energy: -92.821 tors. eta vs tors. theta energy: -156.634 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1949.395429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.395429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.440127 (E_RNA) where: Base-Base interactions energy: -1347.269 where: short stacking energy: -567.519 Base-Backbone interact. energy: -2.991 local terms energy: -602.179973 where: bonds (distance) C4'-P energy: -105.499 bonds (distance) P-C4' energy: -113.644 flat angles C4'-P-C4' energy: -140.956 flat angles P-C4'-P energy: -90.317 tors. eta vs tors. theta energy: -151.764 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1941.299652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.299652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.244259 (E_RNA) where: Base-Base interactions energy: -1314.243 where: short stacking energy: -540.870 Base-Backbone interact. energy: -2.704 local terms energy: -626.297529 where: bonds (distance) C4'-P energy: -126.202 bonds (distance) P-C4' energy: -136.088 flat angles C4'-P-C4' energy: -144.259 flat angles P-C4'-P energy: -89.138 tors. eta vs tors. theta energy: -130.612 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1847.078241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.078241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.002985 (E_RNA) where: Base-Base interactions energy: -1264.708 where: short stacking energy: -517.928 Base-Backbone interact. energy: 1.099 local terms energy: -589.393805 where: bonds (distance) C4'-P energy: -111.683 bonds (distance) P-C4' energy: -119.655 flat angles C4'-P-C4' energy: -143.068 flat angles P-C4'-P energy: -94.147 tors. eta vs tors. theta energy: -120.841 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: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2969.245420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.245420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.454854 (E_RNA) where: Base-Base interactions energy: -2046.177 where: short stacking energy: -866.066 Base-Backbone interact. energy: -1.766 local terms energy: -923.511825 where: bonds (distance) C4'-P energy: -165.865 bonds (distance) P-C4' energy: -177.812 flat angles C4'-P-C4' energy: -195.537 flat angles P-C4'-P energy: -128.114 tors. eta vs tors. theta energy: -256.185 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: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2824.371962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.371962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.501783 (E_RNA) where: Base-Base interactions energy: -1961.249 where: short stacking energy: -818.596 Base-Backbone interact. energy: 2.158 local terms energy: -866.410602 where: bonds (distance) C4'-P energy: -155.935 bonds (distance) P-C4' energy: -166.473 flat angles C4'-P-C4' energy: -176.712 flat angles P-C4'-P energy: -118.149 tors. eta vs tors. theta energy: -249.142 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2741.710875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.710875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.220653 (E_RNA) where: Base-Base interactions energy: -1912.854 where: short stacking energy: -800.710 Base-Backbone interact. energy: 1.942 local terms energy: -833.308700 where: bonds (distance) C4'-P energy: -147.209 bonds (distance) P-C4' energy: -151.617 flat angles C4'-P-C4' energy: -180.289 flat angles P-C4'-P energy: -123.425 tors. eta vs tors. theta energy: -230.769 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2552.662389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.662389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.074621 (E_RNA) where: Base-Base interactions energy: -1766.980 where: short stacking energy: -743.334 Base-Backbone interact. energy: 0.950 local terms energy: -789.044346 where: bonds (distance) C4'-P energy: -157.913 bonds (distance) P-C4' energy: -146.068 flat angles C4'-P-C4' energy: -168.957 flat angles P-C4'-P energy: -103.307 tors. eta vs tors. theta energy: -212.799 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2437.485989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.485989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.632245 (E_RNA) where: Base-Base interactions energy: -1720.902 where: short stacking energy: -707.445 Base-Backbone interact. energy: 1.111 local terms energy: -719.841383 where: bonds (distance) C4'-P energy: -124.558 bonds (distance) P-C4' energy: -138.774 flat angles C4'-P-C4' energy: -164.804 flat angles P-C4'-P energy: -101.956 tors. eta vs tors. theta energy: -189.749 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -2282.194629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.194629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.459635 (E_RNA) where: Base-Base interactions energy: -1547.497 where: short stacking energy: -665.803 Base-Backbone interact. energy: 3.209 local terms energy: -742.171132 where: bonds (distance) C4'-P energy: -136.404 bonds (distance) P-C4' energy: -150.594 flat angles C4'-P-C4' energy: -154.763 flat angles P-C4'-P energy: -121.967 tors. eta vs tors. theta energy: -178.444 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: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -2240.120133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.120133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.272977 (E_RNA) where: Base-Base interactions energy: -1513.282 where: short stacking energy: -643.537 Base-Backbone interact. energy: -1.259 local terms energy: -727.731966 where: bonds (distance) C4'-P energy: -131.198 bonds (distance) P-C4' energy: -138.956 flat angles C4'-P-C4' energy: -159.872 flat angles P-C4'-P energy: -109.591 tors. eta vs tors. theta energy: -188.115 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -2012.891284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.891284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.547911 (E_RNA) where: Base-Base interactions energy: -1394.142 where: short stacking energy: -592.971 Base-Backbone interact. energy: -0.437 local terms energy: -620.968486 where: bonds (distance) C4'-P energy: -123.703 bonds (distance) P-C4' energy: -128.421 flat angles C4'-P-C4' energy: -142.527 flat angles P-C4'-P energy: -88.557 tors. eta vs tors. theta energy: -137.761 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: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1854.739472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.739472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.722915 (E_RNA) where: Base-Base interactions energy: -1272.558 where: short stacking energy: -520.857 Base-Backbone interact. energy: 5.173 local terms energy: -589.338096 where: bonds (distance) C4'-P energy: -118.857 bonds (distance) P-C4' energy: -120.558 flat angles C4'-P-C4' energy: -120.650 flat angles P-C4'-P energy: -102.560 tors. eta vs tors. theta energy: -126.713 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1880.806542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.806542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.620295 (E_RNA) where: Base-Base interactions energy: -1295.207 where: short stacking energy: -558.242 Base-Backbone interact. energy: -4.195 local terms energy: -586.217830 where: bonds (distance) C4'-P energy: -109.080 bonds (distance) P-C4' energy: -130.025 flat angles C4'-P-C4' energy: -126.063 flat angles P-C4'-P energy: -84.717 tors. eta vs tors. theta energy: -136.332 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: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2978.826326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.826326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.697628 (E_RNA) where: Base-Base interactions energy: -2069.221 where: short stacking energy: -875.916 Base-Backbone interact. energy: -1.609 local terms energy: -908.867565 where: bonds (distance) C4'-P energy: -160.778 bonds (distance) P-C4' energy: -163.684 flat angles C4'-P-C4' energy: -193.499 flat angles P-C4'-P energy: -125.228 tors. eta vs tors. theta energy: -265.678 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2805.807937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.807937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.562233 (E_RNA) where: Base-Base interactions energy: -1942.545 where: short stacking energy: -806.259 Base-Backbone interact. energy: 5.563 local terms energy: -870.580237 where: bonds (distance) C4'-P energy: -162.233 bonds (distance) P-C4' energy: -135.940 flat angles C4'-P-C4' energy: -194.462 flat angles P-C4'-P energy: -134.722 tors. eta vs tors. theta energy: -243.223 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2734.805250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.805250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.612042 (E_RNA) where: Base-Base interactions energy: -1882.553 where: short stacking energy: -804.219 Base-Backbone interact. energy: -1.368 local terms energy: -853.691089 where: bonds (distance) C4'-P energy: -158.820 bonds (distance) P-C4' energy: -174.222 flat angles C4'-P-C4' energy: -183.524 flat angles P-C4'-P energy: -107.404 tors. eta vs tors. theta energy: -229.721 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2560.442438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.442438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.174141 (E_RNA) where: Base-Base interactions energy: -1780.557 where: short stacking energy: -724.381 Base-Backbone interact. energy: -1.890 local terms energy: -779.727576 where: bonds (distance) C4'-P energy: -149.875 bonds (distance) P-C4' energy: -143.756 flat angles C4'-P-C4' energy: -181.839 flat angles P-C4'-P energy: -113.775 tors. eta vs tors. theta energy: -190.482 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: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2480.001565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.001565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.732408 (E_RNA) where: Base-Base interactions energy: -1726.582 where: short stacking energy: -743.033 Base-Backbone interact. energy: -0.933 local terms energy: -754.217323 where: bonds (distance) C4'-P energy: -131.461 bonds (distance) P-C4' energy: -128.902 flat angles C4'-P-C4' energy: -170.764 flat angles P-C4'-P energy: -113.315 tors. eta vs tors. theta energy: -209.776 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -2225.705907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.705907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.643933 (E_RNA) where: Base-Base interactions energy: -1509.318 where: short stacking energy: -645.785 Base-Backbone interact. energy: -1.040 local terms energy: -719.285649 where: bonds (distance) C4'-P energy: -145.114 bonds (distance) P-C4' energy: -148.768 flat angles C4'-P-C4' energy: -155.033 flat angles P-C4'-P energy: -97.732 tors. eta vs tors. theta energy: -172.639 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -2228.353879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.353879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.058791 (E_RNA) where: Base-Base interactions energy: -1564.108 where: short stacking energy: -671.413 Base-Backbone interact. energy: 1.809 local terms energy: -668.759600 where: bonds (distance) C4'-P energy: -107.126 bonds (distance) P-C4' energy: -124.267 flat angles C4'-P-C4' energy: -152.634 flat angles P-C4'-P energy: -100.762 tors. eta vs tors. theta energy: -183.970 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -2017.410357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.410357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.452491 (E_RNA) where: Base-Base interactions energy: -1400.028 where: short stacking energy: -589.362 Base-Backbone interact. energy: -0.741 local terms energy: -618.683097 where: bonds (distance) C4'-P energy: -103.787 bonds (distance) P-C4' energy: -130.694 flat angles C4'-P-C4' energy: -155.536 flat angles P-C4'-P energy: -75.458 tors. eta vs tors. theta energy: -153.207 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1988.521307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.521307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.338147 (E_RNA) where: Base-Base interactions energy: -1359.885 where: short stacking energy: -575.382 Base-Backbone interact. energy: 1.689 local terms energy: -633.142212 where: bonds (distance) C4'-P energy: -121.135 bonds (distance) P-C4' energy: -122.463 flat angles C4'-P-C4' energy: -153.934 flat angles P-C4'-P energy: -80.571 tors. eta vs tors. theta energy: -155.040 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1809.510421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.510421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.181771 (E_RNA) where: Base-Base interactions energy: -1231.619 where: short stacking energy: -497.721 Base-Backbone interact. energy: -3.075 local terms energy: -578.487604 where: bonds (distance) C4'-P energy: -123.783 bonds (distance) P-C4' energy: -144.966 flat angles C4'-P-C4' energy: -113.488 flat angles P-C4'-P energy: -78.645 tors. eta vs tors. theta energy: -117.606 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2983.145843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.145843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.863417 (E_RNA) where: Base-Base interactions energy: -2059.926 where: short stacking energy: -881.417 Base-Backbone interact. energy: -3.210 local terms energy: -921.726933 where: bonds (distance) C4'-P energy: -161.354 bonds (distance) P-C4' energy: -159.350 flat angles C4'-P-C4' energy: -194.930 flat angles P-C4'-P energy: -136.770 tors. eta vs tors. theta energy: -269.323 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2824.466708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.466708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.883864 (E_RNA) where: Base-Base interactions energy: -1956.726 where: short stacking energy: -818.156 Base-Backbone interact. energy: -2.742 local terms energy: -866.415308 where: bonds (distance) C4'-P energy: -156.089 bonds (distance) P-C4' energy: -159.763 flat angles C4'-P-C4' energy: -175.982 flat angles P-C4'-P energy: -126.381 tors. eta vs tors. theta energy: -248.200 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2738.926086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.926086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.394127 (E_RNA) where: Base-Base interactions energy: -1908.608 where: short stacking energy: -789.941 Base-Backbone interact. energy: 0.352 local terms energy: -832.138124 where: bonds (distance) C4'-P energy: -153.209 bonds (distance) P-C4' energy: -151.252 flat angles C4'-P-C4' energy: -175.515 flat angles P-C4'-P energy: -110.787 tors. eta vs tors. theta energy: -241.375 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2536.875999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.875999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.500532 (E_RNA) where: Base-Base interactions energy: -1722.783 where: short stacking energy: -749.818 Base-Backbone interact. energy: -3.503 local terms energy: -812.214015 where: bonds (distance) C4'-P energy: -152.628 bonds (distance) P-C4' energy: -164.762 flat angles C4'-P-C4' energy: -159.631 flat angles P-C4'-P energy: -117.989 tors. eta vs tors. theta energy: -217.204 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2463.366361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.366361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.670392 (E_RNA) where: Base-Base interactions energy: -1699.434 where: short stacking energy: -701.651 Base-Backbone interact. energy: -6.091 local terms energy: -760.145522 where: bonds (distance) C4'-P energy: -137.067 bonds (distance) P-C4' energy: -138.927 flat angles C4'-P-C4' energy: -164.261 flat angles P-C4'-P energy: -118.145 tors. eta vs tors. theta energy: -201.746 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -2216.873200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.873200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.834596 (E_RNA) where: Base-Base interactions energy: -1556.071 where: short stacking energy: -657.338 Base-Backbone interact. energy: 0.115 local terms energy: -662.877795 where: bonds (distance) C4'-P energy: -134.567 bonds (distance) P-C4' energy: -135.257 flat angles C4'-P-C4' energy: -141.207 flat angles P-C4'-P energy: -100.420 tors. eta vs tors. theta energy: -151.426 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: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -2200.318900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.318900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.715057 (E_RNA) where: Base-Base interactions energy: -1494.382 where: short stacking energy: -670.310 Base-Backbone interact. energy: 0.199 local terms energy: -708.531866 where: bonds (distance) C4'-P energy: -146.329 bonds (distance) P-C4' energy: -127.651 flat angles C4'-P-C4' energy: -150.397 flat angles P-C4'-P energy: -105.950 tors. eta vs tors. theta energy: -178.205 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -2002.455640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.455640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.256603 (E_RNA) where: Base-Base interactions energy: -1329.349 where: short stacking energy: -577.213 Base-Backbone interact. energy: -0.686 local terms energy: -676.220961 where: bonds (distance) C4'-P energy: -137.679 bonds (distance) P-C4' energy: -150.302 flat angles C4'-P-C4' energy: -154.945 flat angles P-C4'-P energy: -72.621 tors. eta vs tors. theta energy: -160.674 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1986.069583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.069583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.759490 (E_RNA) where: Base-Base interactions energy: -1337.501 where: short stacking energy: -592.487 Base-Backbone interact. energy: -0.486 local terms energy: -650.772348 where: bonds (distance) C4'-P energy: -116.756 bonds (distance) P-C4' energy: -136.873 flat angles C4'-P-C4' energy: -148.278 flat angles P-C4'-P energy: -93.355 tors. eta vs tors. theta energy: -155.510 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1818.551763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.551763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.380643 (E_RNA) where: Base-Base interactions energy: -1234.621 where: short stacking energy: -514.886 Base-Backbone interact. energy: 4.784 local terms energy: -596.544173 where: bonds (distance) C4'-P energy: -117.716 bonds (distance) P-C4' energy: -144.407 flat angles C4'-P-C4' energy: -140.584 flat angles P-C4'-P energy: -90.064 tors. eta vs tors. theta energy: -103.773 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2991.321117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.321117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.042579 (E_RNA) where: Base-Base interactions energy: -2085.029 where: short stacking energy: -866.816 Base-Backbone interact. energy: -5.506 local terms energy: -901.507702 where: bonds (distance) C4'-P energy: -162.091 bonds (distance) P-C4' energy: -171.179 flat angles C4'-P-C4' energy: -188.650 flat angles P-C4'-P energy: -118.265 tors. eta vs tors. theta energy: -261.322 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2848.036638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.036638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.267286 (E_RNA) where: Base-Base interactions energy: -1941.385 where: short stacking energy: -826.509 Base-Backbone interact. energy: -2.327 local terms energy: -906.554956 where: bonds (distance) C4'-P energy: -164.892 bonds (distance) P-C4' energy: -168.280 flat angles C4'-P-C4' energy: -185.328 flat angles P-C4'-P energy: -130.031 tors. eta vs tors. theta energy: -258.025 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2801.776681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.776681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.656759 (E_RNA) where: Base-Base interactions energy: -1951.026 where: short stacking energy: -821.078 Base-Backbone interact. energy: -1.636 local terms energy: -850.994468 where: bonds (distance) C4'-P energy: -144.769 bonds (distance) P-C4' energy: -163.351 flat angles C4'-P-C4' energy: -179.521 flat angles P-C4'-P energy: -125.559 tors. eta vs tors. theta energy: -237.794 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: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2555.469192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.469192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.632646 (E_RNA) where: Base-Base interactions energy: -1757.734 where: short stacking energy: -754.560 Base-Backbone interact. energy: -0.155 local terms energy: -799.743164 where: bonds (distance) C4'-P energy: -131.448 bonds (distance) P-C4' energy: -164.478 flat angles C4'-P-C4' energy: -180.282 flat angles P-C4'-P energy: -106.365 tors. eta vs tors. theta energy: -217.171 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2458.123084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.123084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.780057 (E_RNA) where: Base-Base interactions energy: -1710.480 where: short stacking energy: -706.267 Base-Backbone interact. energy: 3.684 local terms energy: -752.984206 where: bonds (distance) C4'-P energy: -142.635 bonds (distance) P-C4' energy: -142.464 flat angles C4'-P-C4' energy: -174.438 flat angles P-C4'-P energy: -90.512 tors. eta vs tors. theta energy: -202.935 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -2208.151790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.151790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.895017 (E_RNA) where: Base-Base interactions energy: -1504.566 where: short stacking energy: -608.042 Base-Backbone interact. energy: -0.135 local terms energy: -706.194563 where: bonds (distance) C4'-P energy: -137.576 bonds (distance) P-C4' energy: -137.403 flat angles C4'-P-C4' energy: -161.286 flat angles P-C4'-P energy: -97.658 tors. eta vs tors. theta energy: -172.271 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -2179.378405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.378405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.657617 (E_RNA) where: Base-Base interactions energy: -1481.051 where: short stacking energy: -610.596 Base-Backbone interact. energy: -1.433 local terms energy: -699.173619 where: bonds (distance) C4'-P energy: -139.839 bonds (distance) P-C4' energy: -133.613 flat angles C4'-P-C4' energy: -163.227 flat angles P-C4'-P energy: -88.829 tors. eta vs tors. theta energy: -173.666 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -2014.308403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.308403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.172404 (E_RNA) where: Base-Base interactions energy: -1343.404 where: short stacking energy: -548.624 Base-Backbone interact. energy: 2.345 local terms energy: -675.112800 where: bonds (distance) C4'-P energy: -139.066 bonds (distance) P-C4' energy: -138.159 flat angles C4'-P-C4' energy: -149.216 flat angles P-C4'-P energy: -101.827 tors. eta vs tors. theta energy: -146.845 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1982.458048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.458048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.067708 (E_RNA) where: Base-Base interactions energy: -1323.283 where: short stacking energy: -565.959 Base-Backbone interact. energy: -1.442 local terms energy: -661.342637 where: bonds (distance) C4'-P energy: -136.526 bonds (distance) P-C4' energy: -139.284 flat angles C4'-P-C4' energy: -144.424 flat angles P-C4'-P energy: -105.656 tors. eta vs tors. theta energy: -135.452 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: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1720.346073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.346073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.815237 (E_RNA) where: Base-Base interactions energy: -1141.065 where: short stacking energy: -447.657 Base-Backbone interact. energy: 1.615 local terms energy: -588.365032 where: bonds (distance) C4'-P energy: -143.524 bonds (distance) P-C4' energy: -127.220 flat angles C4'-P-C4' energy: -134.494 flat angles P-C4'-P energy: -94.076 tors. eta vs tors. theta energy: -89.050 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: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2927.231477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.231477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.526503 (E_RNA) where: Base-Base interactions energy: -2073.115 where: short stacking energy: -854.417 Base-Backbone interact. energy: -0.121 local terms energy: -856.290516 where: bonds (distance) C4'-P energy: -143.661 bonds (distance) P-C4' energy: -148.060 flat angles C4'-P-C4' energy: -189.857 flat angles P-C4'-P energy: -128.970 tors. eta vs tors. theta energy: -245.742 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: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2806.415993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.415993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.327380 (E_RNA) where: Base-Base interactions energy: -1945.394 where: short stacking energy: -812.511 Base-Backbone interact. energy: 0.179 local terms energy: -863.112490 where: bonds (distance) C4'-P energy: -149.533 bonds (distance) P-C4' energy: -155.814 flat angles C4'-P-C4' energy: -190.379 flat angles P-C4'-P energy: -124.145 tors. eta vs tors. theta energy: -243.241 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: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2785.733221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.733221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.082275 (E_RNA) where: Base-Base interactions energy: -1934.744 where: short stacking energy: -798.382 Base-Backbone interact. energy: 1.685 local terms energy: -854.023093 where: bonds (distance) C4'-P energy: -146.262 bonds (distance) P-C4' energy: -157.000 flat angles C4'-P-C4' energy: -183.301 flat angles P-C4'-P energy: -134.653 tors. eta vs tors. theta energy: -232.807 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2585.324280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.324280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.064928 (E_RNA) where: Base-Base interactions energy: -1815.726 where: short stacking energy: -751.647 Base-Backbone interact. energy: 2.328 local terms energy: -773.667579 where: bonds (distance) C4'-P energy: -147.101 bonds (distance) P-C4' energy: -147.451 flat angles C4'-P-C4' energy: -168.016 flat angles P-C4'-P energy: -102.629 tors. eta vs tors. theta energy: -208.470 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2474.967105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.967105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.965562 (E_RNA) where: Base-Base interactions energy: -1706.951 where: short stacking energy: -704.994 Base-Backbone interact. energy: -1.765 local terms energy: -767.250252 where: bonds (distance) C4'-P energy: -132.793 bonds (distance) P-C4' energy: -156.831 flat angles C4'-P-C4' energy: -163.098 flat angles P-C4'-P energy: -105.743 tors. eta vs tors. theta energy: -208.786 Dist. restrs. and SS energy: 0.998 (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: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -2285.381564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.381564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.136568 (E_RNA) where: Base-Base interactions energy: -1568.188 where: short stacking energy: -638.960 Base-Backbone interact. energy: 4.794 local terms energy: -724.742392 where: bonds (distance) C4'-P energy: -157.969 bonds (distance) P-C4' energy: -141.111 flat angles C4'-P-C4' energy: -157.718 flat angles P-C4'-P energy: -88.570 tors. eta vs tors. theta energy: -179.375 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -2225.839903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.839903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.360053 (E_RNA) where: Base-Base interactions energy: -1547.682 where: short stacking energy: -665.832 Base-Backbone interact. energy: -0.090 local terms energy: -680.588073 where: bonds (distance) C4'-P energy: -121.050 bonds (distance) P-C4' energy: -125.392 flat angles C4'-P-C4' energy: -160.507 flat angles P-C4'-P energy: -85.740 tors. eta vs tors. theta energy: -187.899 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -2017.693335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.693335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.559361 (E_RNA) where: Base-Base interactions energy: -1392.154 where: short stacking energy: -558.639 Base-Backbone interact. energy: -0.755 local terms energy: -626.650356 where: bonds (distance) C4'-P energy: -116.859 bonds (distance) P-C4' energy: -132.228 flat angles C4'-P-C4' energy: -151.022 flat angles P-C4'-P energy: -98.356 tors. eta vs tors. theta energy: -128.185 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1969.113503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.113503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.083230 (E_RNA) where: Base-Base interactions energy: -1355.727 where: short stacking energy: -582.623 Base-Backbone interact. energy: -3.310 local terms energy: -612.046554 where: bonds (distance) C4'-P energy: -125.871 bonds (distance) P-C4' energy: -125.279 flat angles C4'-P-C4' energy: -131.242 flat angles P-C4'-P energy: -87.061 tors. eta vs tors. theta energy: -142.594 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1765.346942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.346942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.577196 (E_RNA) where: Base-Base interactions energy: -1195.233 where: short stacking energy: -471.576 Base-Backbone interact. energy: 0.582 local terms energy: -574.925722 where: bonds (distance) C4'-P energy: -107.412 bonds (distance) P-C4' energy: -144.288 flat angles C4'-P-C4' energy: -140.480 flat angles P-C4'-P energy: -73.317 tors. eta vs tors. theta energy: -109.428 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2949.971249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.971249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.620556 (E_RNA) where: Base-Base interactions energy: -2085.465 where: short stacking energy: -856.823 Base-Backbone interact. energy: -3.936 local terms energy: -863.218774 where: bonds (distance) C4'-P energy: -167.613 bonds (distance) P-C4' energy: -144.904 flat angles C4'-P-C4' energy: -180.747 flat angles P-C4'-P energy: -119.956 tors. eta vs tors. theta energy: -249.999 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: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2794.413022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.413022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.250423 (E_RNA) where: Base-Base interactions energy: -1950.425 where: short stacking energy: -826.334 Base-Backbone interact. energy: -1.079 local terms energy: -845.745939 where: bonds (distance) C4'-P energy: -151.594 bonds (distance) P-C4' energy: -146.566 flat angles C4'-P-C4' energy: -193.631 flat angles P-C4'-P energy: -119.506 tors. eta vs tors. theta energy: -234.449 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2766.553942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.553942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.330793 (E_RNA) where: Base-Base interactions energy: -1915.379 where: short stacking energy: -780.027 Base-Backbone interact. energy: -3.461 local terms energy: -849.491400 where: bonds (distance) C4'-P energy: -146.767 bonds (distance) P-C4' energy: -167.431 flat angles C4'-P-C4' energy: -188.541 flat angles P-C4'-P energy: -114.266 tors. eta vs tors. theta energy: -232.487 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2546.054212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.054212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.643274 (E_RNA) where: Base-Base interactions energy: -1777.044 where: short stacking energy: -724.440 Base-Backbone interact. energy: 1.138 local terms energy: -771.737621 where: bonds (distance) C4'-P energy: -145.849 bonds (distance) P-C4' energy: -148.243 flat angles C4'-P-C4' energy: -172.263 flat angles P-C4'-P energy: -99.648 tors. eta vs tors. theta energy: -205.735 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -2367.381676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.381676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.424718 (E_RNA) where: Base-Base interactions energy: -1636.031 where: short stacking energy: -692.188 Base-Backbone interact. energy: 4.848 local terms energy: -737.241384 where: bonds (distance) C4'-P energy: -150.587 bonds (distance) P-C4' energy: -132.251 flat angles C4'-P-C4' energy: -169.802 flat angles P-C4'-P energy: -99.678 tors. eta vs tors. theta energy: -184.923 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -2325.381547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.381547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.719754 (E_RNA) where: Base-Base interactions energy: -1616.838 where: short stacking energy: -678.962 Base-Backbone interact. energy: 2.376 local terms energy: -714.257705 where: bonds (distance) C4'-P energy: -135.770 bonds (distance) P-C4' energy: -121.635 flat angles C4'-P-C4' energy: -163.592 flat angles P-C4'-P energy: -104.135 tors. eta vs tors. theta energy: -189.126 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: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -2200.392308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.392308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.832938 (E_RNA) where: Base-Base interactions energy: -1495.120 where: short stacking energy: -661.276 Base-Backbone interact. energy: -2.150 local terms energy: -705.562874 where: bonds (distance) C4'-P energy: -134.997 bonds (distance) P-C4' energy: -128.484 flat angles C4'-P-C4' energy: -148.655 flat angles P-C4'-P energy: -98.788 tors. eta vs tors. theta energy: -194.639 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -2047.140039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.140039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.812448 (E_RNA) where: Base-Base interactions energy: -1377.820 where: short stacking energy: -570.909 Base-Backbone interact. energy: 0.750 local terms energy: -673.742392 where: bonds (distance) C4'-P energy: -116.551 bonds (distance) P-C4' energy: -151.024 flat angles C4'-P-C4' energy: -146.501 flat angles P-C4'-P energy: -95.589 tors. eta vs tors. theta energy: -164.078 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1974.606504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.606504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.668899 (E_RNA) where: Base-Base interactions energy: -1330.376 where: short stacking energy: -538.366 Base-Backbone interact. energy: 0.785 local terms energy: -647.078685 where: bonds (distance) C4'-P energy: -122.287 bonds (distance) P-C4' energy: -134.827 flat angles C4'-P-C4' energy: -137.784 flat angles P-C4'-P energy: -88.808 tors. eta vs tors. theta energy: -163.373 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1776.080409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.080409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.401183 (E_RNA) where: Base-Base interactions energy: -1205.422 where: short stacking energy: -479.025 Base-Backbone interact. energy: 2.196 local terms energy: -579.175053 where: bonds (distance) C4'-P energy: -129.522 bonds (distance) P-C4' energy: -113.689 flat angles C4'-P-C4' energy: -154.417 flat angles P-C4'-P energy: -78.074 tors. eta vs tors. theta energy: -103.472 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: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2940.979906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.979906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.854033 (E_RNA) where: Base-Base interactions energy: -2065.785 where: short stacking energy: -893.286 Base-Backbone interact. energy: 6.854 local terms energy: -884.922132 where: bonds (distance) C4'-P energy: -155.393 bonds (distance) P-C4' energy: -153.980 flat angles C4'-P-C4' energy: -180.519 flat angles P-C4'-P energy: -134.630 tors. eta vs tors. theta energy: -260.400 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2802.767436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.767436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.833542 (E_RNA) where: Base-Base interactions energy: -1958.169 where: short stacking energy: -790.675 Base-Backbone interact. energy: -1.553 local terms energy: -845.111338 where: bonds (distance) C4'-P energy: -147.118 bonds (distance) P-C4' energy: -159.753 flat angles C4'-P-C4' energy: -179.077 flat angles P-C4'-P energy: -130.940 tors. eta vs tors. theta energy: -228.224 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2728.013064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.013064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.068554 (E_RNA) where: Base-Base interactions energy: -1882.366 where: short stacking energy: -782.949 Base-Backbone interact. energy: 7.300 local terms energy: -856.002121 where: bonds (distance) C4'-P energy: -156.202 bonds (distance) P-C4' energy: -160.217 flat angles C4'-P-C4' energy: -173.241 flat angles P-C4'-P energy: -123.907 tors. eta vs tors. theta energy: -242.435 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2552.111564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.111564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.687071 (E_RNA) where: Base-Base interactions energy: -1772.254 where: short stacking energy: -776.508 Base-Backbone interact. energy: -2.501 local terms energy: -779.931860 where: bonds (distance) C4'-P energy: -141.996 bonds (distance) P-C4' energy: -147.147 flat angles C4'-P-C4' energy: -160.680 flat angles P-C4'-P energy: -109.511 tors. eta vs tors. theta energy: -220.597 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2418.082057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.082057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.722146 (E_RNA) where: Base-Base interactions energy: -1652.975 where: short stacking energy: -701.588 Base-Backbone interact. energy: -2.811 local terms energy: -763.935889 where: bonds (distance) C4'-P energy: -133.208 bonds (distance) P-C4' energy: -146.307 flat angles C4'-P-C4' energy: -172.255 flat angles P-C4'-P energy: -108.473 tors. eta vs tors. theta energy: -203.694 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: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -2437.014044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.014044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.643378 (E_RNA) where: Base-Base interactions energy: -1688.021 where: short stacking energy: -748.505 Base-Backbone interact. energy: -1.886 local terms energy: -749.735831 where: bonds (distance) C4'-P energy: -117.827 bonds (distance) P-C4' energy: -146.121 flat angles C4'-P-C4' energy: -168.743 flat angles P-C4'-P energy: -98.071 tors. eta vs tors. theta energy: -218.974 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -2236.254519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.254519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.363384 (E_RNA) where: Base-Base interactions energy: -1531.243 where: short stacking energy: -648.427 Base-Backbone interact. energy: -0.819 local terms energy: -705.300473 where: bonds (distance) C4'-P energy: -136.288 bonds (distance) P-C4' energy: -151.641 flat angles C4'-P-C4' energy: -148.286 flat angles P-C4'-P energy: -92.056 tors. eta vs tors. theta energy: -177.030 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -2037.668795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.668795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.607992 (E_RNA) where: Base-Base interactions energy: -1397.241 where: short stacking energy: -594.058 Base-Backbone interact. energy: -1.476 local terms energy: -642.890886 where: bonds (distance) C4'-P energy: -132.775 bonds (distance) P-C4' energy: -151.716 flat angles C4'-P-C4' energy: -119.946 flat angles P-C4'-P energy: -91.237 tors. eta vs tors. theta energy: -147.217 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1928.708390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.708390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.702803 (E_RNA) where: Base-Base interactions energy: -1300.453 where: short stacking energy: -539.932 Base-Backbone interact. energy: -5.299 local terms energy: -625.950435 where: bonds (distance) C4'-P energy: -125.166 bonds (distance) P-C4' energy: -129.889 flat angles C4'-P-C4' energy: -142.466 flat angles P-C4'-P energy: -83.950 tors. eta vs tors. theta energy: -144.479 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: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1825.656002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.656002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.474882 (E_RNA) where: Base-Base interactions energy: -1249.197 where: short stacking energy: -531.091 Base-Backbone interact. energy: -1.597 local terms energy: -581.680721 where: bonds (distance) C4'-P energy: -107.344 bonds (distance) P-C4' energy: -131.450 flat angles C4'-P-C4' energy: -138.539 flat angles P-C4'-P energy: -75.419 tors. eta vs tors. theta energy: -128.929 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2959.323220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.323220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.031010 (E_RNA) where: Base-Base interactions energy: -2047.483 where: short stacking energy: -872.796 Base-Backbone interact. energy: -1.937 local terms energy: -911.610877 where: bonds (distance) C4'-P energy: -171.417 bonds (distance) P-C4' energy: -172.650 flat angles C4'-P-C4' energy: -183.849 flat angles P-C4'-P energy: -123.824 tors. eta vs tors. theta energy: -259.870 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: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2800.498524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.498524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.430176 (E_RNA) where: Base-Base interactions energy: -1948.970 where: short stacking energy: -797.258 Base-Backbone interact. energy: 0.826 local terms energy: -854.286859 where: bonds (distance) C4'-P energy: -168.502 bonds (distance) P-C4' energy: -152.618 flat angles C4'-P-C4' energy: -181.836 flat angles P-C4'-P energy: -121.542 tors. eta vs tors. theta energy: -229.790 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2753.337509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.337509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.234970 (E_RNA) where: Base-Base interactions energy: -1895.479 where: short stacking energy: -777.783 Base-Backbone interact. energy: -3.285 local terms energy: -856.471767 where: bonds (distance) C4'-P energy: -165.572 bonds (distance) P-C4' energy: -163.115 flat angles C4'-P-C4' energy: -174.722 flat angles P-C4'-P energy: -120.447 tors. eta vs tors. theta energy: -232.616 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2546.333496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.333496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.680017 (E_RNA) where: Base-Base interactions energy: -1755.599 where: short stacking energy: -719.815 Base-Backbone interact. energy: 1.495 local terms energy: -794.576454 where: bonds (distance) C4'-P energy: -157.133 bonds (distance) P-C4' energy: -152.421 flat angles C4'-P-C4' energy: -169.820 flat angles P-C4'-P energy: -109.809 tors. eta vs tors. theta energy: -205.394 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: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2434.871248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.871248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.795618 (E_RNA) where: Base-Base interactions energy: -1663.665 where: short stacking energy: -719.802 Base-Backbone interact. energy: 3.550 local terms energy: -776.680864 where: bonds (distance) C4'-P energy: -136.459 bonds (distance) P-C4' energy: -141.529 flat angles C4'-P-C4' energy: -174.171 flat angles P-C4'-P energy: -108.912 tors. eta vs tors. theta energy: -215.610 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: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -2392.901671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.901671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.945069 (E_RNA) where: Base-Base interactions energy: -1648.525 where: short stacking energy: -691.053 Base-Backbone interact. energy: 4.529 local terms energy: -750.948401 where: bonds (distance) C4'-P energy: -141.815 bonds (distance) P-C4' energy: -142.143 flat angles C4'-P-C4' energy: -167.172 flat angles P-C4'-P energy: -106.777 tors. eta vs tors. theta energy: -193.041 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -2210.461066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.461066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.987118 (E_RNA) where: Base-Base interactions energy: -1482.187 where: short stacking energy: -673.918 Base-Backbone interact. energy: 4.563 local terms energy: -735.363083 where: bonds (distance) C4'-P energy: -158.385 bonds (distance) P-C4' energy: -148.960 flat angles C4'-P-C4' energy: -155.914 flat angles P-C4'-P energy: -92.083 tors. eta vs tors. theta energy: -180.022 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -2027.669129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.669129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.686286 (E_RNA) where: Base-Base interactions energy: -1388.307 where: short stacking energy: -590.203 Base-Backbone interact. energy: 0.876 local terms energy: -644.255383 where: bonds (distance) C4'-P energy: -119.675 bonds (distance) P-C4' energy: -115.464 flat angles C4'-P-C4' energy: -154.183 flat angles P-C4'-P energy: -84.103 tors. eta vs tors. theta energy: -170.830 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: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1920.678046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.678046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.139386 (E_RNA) where: Base-Base interactions energy: -1313.541 where: short stacking energy: -570.338 Base-Backbone interact. energy: -2.984 local terms energy: -607.614599 where: bonds (distance) C4'-P energy: -119.016 bonds (distance) P-C4' energy: -116.954 flat angles C4'-P-C4' energy: -144.149 flat angles P-C4'-P energy: -83.114 tors. eta vs tors. theta energy: -144.381 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: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1817.821046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.821046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.072968 (E_RNA) where: Base-Base interactions energy: -1250.639 where: short stacking energy: -491.941 Base-Backbone interact. energy: -0.548 local terms energy: -576.886349 where: bonds (distance) C4'-P energy: -120.956 bonds (distance) P-C4' energy: -117.995 flat angles C4'-P-C4' energy: -140.593 flat angles P-C4'-P energy: -79.012 tors. eta vs tors. theta energy: -118.330 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: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2977.711758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.711758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.320939 (E_RNA) where: Base-Base interactions energy: -2098.276 where: short stacking energy: -907.193 Base-Backbone interact. energy: -1.116 local terms energy: -879.929035 where: bonds (distance) C4'-P energy: -155.989 bonds (distance) P-C4' energy: -162.212 flat angles C4'-P-C4' energy: -181.507 flat angles P-C4'-P energy: -119.616 tors. eta vs tors. theta energy: -260.604 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2793.430667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.430667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.114121 (E_RNA) where: Base-Base interactions energy: -1953.205 where: short stacking energy: -795.728 Base-Backbone interact. energy: 4.786 local terms energy: -847.694384 where: bonds (distance) C4'-P energy: -159.925 bonds (distance) P-C4' energy: -156.691 flat angles C4'-P-C4' energy: -181.227 flat angles P-C4'-P energy: -123.188 tors. eta vs tors. theta energy: -226.663 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2743.602509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.602509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.804817 (E_RNA) where: Base-Base interactions energy: -1921.176 where: short stacking energy: -811.649 Base-Backbone interact. energy: 1.084 local terms energy: -824.712847 where: bonds (distance) C4'-P energy: -158.555 bonds (distance) P-C4' energy: -146.322 flat angles C4'-P-C4' energy: -160.360 flat angles P-C4'-P energy: -119.423 tors. eta vs tors. theta energy: -240.053 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2518.470416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.470416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.284340 (E_RNA) where: Base-Base interactions energy: -1757.658 where: short stacking energy: -714.518 Base-Backbone interact. energy: -0.380 local terms energy: -762.246556 where: bonds (distance) C4'-P energy: -139.372 bonds (distance) P-C4' energy: -148.200 flat angles C4'-P-C4' energy: -162.839 flat angles P-C4'-P energy: -114.331 tors. eta vs tors. theta energy: -197.505 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2402.415708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.415708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.647725 (E_RNA) where: Base-Base interactions energy: -1666.788 where: short stacking energy: -694.367 Base-Backbone interact. energy: 0.521 local terms energy: -738.380559 where: bonds (distance) C4'-P energy: -138.612 bonds (distance) P-C4' energy: -144.159 flat angles C4'-P-C4' energy: -149.032 flat angles P-C4'-P energy: -98.992 tors. eta vs tors. theta energy: -207.586 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -2393.427909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.427909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.705794 (E_RNA) where: Base-Base interactions energy: -1666.915 where: short stacking energy: -691.407 Base-Backbone interact. energy: 0.998 local terms energy: -729.788999 where: bonds (distance) C4'-P energy: -160.291 bonds (distance) P-C4' energy: -125.863 flat angles C4'-P-C4' energy: -149.062 flat angles P-C4'-P energy: -98.429 tors. eta vs tors. theta energy: -196.145 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: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -2215.249102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.249102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.265586 (E_RNA) where: Base-Base interactions energy: -1523.247 where: short stacking energy: -642.684 Base-Backbone interact. energy: -1.043 local terms energy: -692.975008 where: bonds (distance) C4'-P energy: -134.589 bonds (distance) P-C4' energy: -137.151 flat angles C4'-P-C4' energy: -150.503 flat angles P-C4'-P energy: -105.936 tors. eta vs tors. theta energy: -164.795 Dist. restrs. and SS energy: 2.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1992.116872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.116872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.177609 (E_RNA) where: Base-Base interactions energy: -1343.905 where: short stacking energy: -574.641 Base-Backbone interact. energy: 3.847 local terms energy: -656.119646 where: bonds (distance) C4'-P energy: -115.708 bonds (distance) P-C4' energy: -143.094 flat angles C4'-P-C4' energy: -148.329 flat angles P-C4'-P energy: -98.801 tors. eta vs tors. theta energy: -150.188 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: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1921.212956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.212956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.602757 (E_RNA) where: Base-Base interactions energy: -1346.531 where: short stacking energy: -559.484 Base-Backbone interact. energy: 1.278 local terms energy: -578.349750 where: bonds (distance) C4'-P energy: -133.884 bonds (distance) P-C4' energy: -120.801 flat angles C4'-P-C4' energy: -113.838 flat angles P-C4'-P energy: -89.503 tors. eta vs tors. theta energy: -120.325 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1820.478313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.478313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.124897 (E_RNA) where: Base-Base interactions energy: -1235.469 where: short stacking energy: -506.599 Base-Backbone interact. energy: 1.278 local terms energy: -594.934237 where: bonds (distance) C4'-P energy: -124.575 bonds (distance) P-C4' energy: -131.213 flat angles C4'-P-C4' energy: -116.821 flat angles P-C4'-P energy: -96.845 tors. eta vs tors. theta energy: -125.480 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2931.212986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.212986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.933967 (E_RNA) where: Base-Base interactions energy: -2022.113 where: short stacking energy: -846.533 Base-Backbone interact. energy: 0.358 local terms energy: -911.178949 where: bonds (distance) C4'-P energy: -168.406 bonds (distance) P-C4' energy: -169.963 flat angles C4'-P-C4' energy: -191.984 flat angles P-C4'-P energy: -119.190 tors. eta vs tors. theta energy: -261.636 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2819.134245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.134245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.339428 (E_RNA) where: Base-Base interactions energy: -1960.925 where: short stacking energy: -832.531 Base-Backbone interact. energy: -0.496 local terms energy: -859.918132 where: bonds (distance) C4'-P energy: -149.371 bonds (distance) P-C4' energy: -166.275 flat angles C4'-P-C4' energy: -186.857 flat angles P-C4'-P energy: -121.631 tors. eta vs tors. theta energy: -235.784 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2752.380057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.380057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.811842 (E_RNA) where: Base-Base interactions energy: -1945.217 where: short stacking energy: -805.746 Base-Backbone interact. energy: -1.861 local terms energy: -807.733745 where: bonds (distance) C4'-P energy: -150.210 bonds (distance) P-C4' energy: -138.820 flat angles C4'-P-C4' energy: -160.678 flat angles P-C4'-P energy: -113.893 tors. eta vs tors. theta energy: -244.133 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2562.898986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.898986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.788312 (E_RNA) where: Base-Base interactions energy: -1753.312 where: short stacking energy: -741.714 Base-Backbone interact. energy: -3.676 local terms energy: -807.799477 where: bonds (distance) C4'-P energy: -151.345 bonds (distance) P-C4' energy: -160.740 flat angles C4'-P-C4' energy: -170.402 flat angles P-C4'-P energy: -121.667 tors. eta vs tors. theta energy: -203.645 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2419.181383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.181383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.102185 (E_RNA) where: Base-Base interactions energy: -1637.471 where: short stacking energy: -710.512 Base-Backbone interact. energy: -1.604 local terms energy: -782.026745 where: bonds (distance) C4'-P energy: -144.747 bonds (distance) P-C4' energy: -158.702 flat angles C4'-P-C4' energy: -162.549 flat angles P-C4'-P energy: -108.969 tors. eta vs tors. theta energy: -207.059 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: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -2365.826214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.826214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.334516 (E_RNA) where: Base-Base interactions energy: -1641.742 where: short stacking energy: -690.091 Base-Backbone interact. energy: 7.105 local terms energy: -733.697577 where: bonds (distance) C4'-P energy: -131.197 bonds (distance) P-C4' energy: -128.803 flat angles C4'-P-C4' energy: -165.474 flat angles P-C4'-P energy: -116.442 tors. eta vs tors. theta energy: -191.782 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -2201.805574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.805574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.971125 (E_RNA) where: Base-Base interactions energy: -1493.251 where: short stacking energy: -645.308 Base-Backbone interact. energy: 5.972 local terms energy: -716.691995 where: bonds (distance) C4'-P energy: -118.186 bonds (distance) P-C4' energy: -137.249 flat angles C4'-P-C4' energy: -156.981 flat angles P-C4'-P energy: -112.747 tors. eta vs tors. theta energy: -191.528 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -2006.361040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.361040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.696714 (E_RNA) where: Base-Base interactions energy: -1369.213 where: short stacking energy: -558.261 Base-Backbone interact. energy: 1.279 local terms energy: -641.762531 where: bonds (distance) C4'-P energy: -123.472 bonds (distance) P-C4' energy: -136.538 flat angles C4'-P-C4' energy: -138.212 flat angles P-C4'-P energy: -100.068 tors. eta vs tors. theta energy: -143.473 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: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1941.886561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.886561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.910843 (E_RNA) where: Base-Base interactions energy: -1315.944 where: short stacking energy: -568.005 Base-Backbone interact. energy: -0.583 local terms energy: -627.384440 where: bonds (distance) C4'-P energy: -130.674 bonds (distance) P-C4' energy: -130.701 flat angles C4'-P-C4' energy: -152.088 flat angles P-C4'-P energy: -64.838 tors. eta vs tors. theta energy: -149.084 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1836.053957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.053957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.115324 (E_RNA) where: Base-Base interactions energy: -1265.942 where: short stacking energy: -514.144 Base-Backbone interact. energy: 1.438 local terms energy: -573.611242 where: bonds (distance) C4'-P energy: -99.557 bonds (distance) P-C4' energy: -110.541 flat angles C4'-P-C4' energy: -138.731 flat angles P-C4'-P energy: -98.015 tors. eta vs tors. theta energy: -126.767 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: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2949.162265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.162265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.343485 (E_RNA) where: Base-Base interactions energy: -2065.315 where: short stacking energy: -875.113 Base-Backbone interact. energy: 6.853 local terms energy: -891.882250 where: bonds (distance) C4'-P energy: -159.286 bonds (distance) P-C4' energy: -149.081 flat angles C4'-P-C4' energy: -191.972 flat angles P-C4'-P energy: -133.886 tors. eta vs tors. theta energy: -257.657 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2849.272365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.272365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.537477 (E_RNA) where: Base-Base interactions energy: -1967.629 where: short stacking energy: -818.513 Base-Backbone interact. energy: 2.668 local terms energy: -885.576432 where: bonds (distance) C4'-P energy: -164.511 bonds (distance) P-C4' energy: -165.665 flat angles C4'-P-C4' energy: -178.913 flat angles P-C4'-P energy: -128.198 tors. eta vs tors. theta energy: -248.289 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2773.088924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.088924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.749194 (E_RNA) where: Base-Base interactions energy: -1893.906 where: short stacking energy: -794.132 Base-Backbone interact. energy: -1.857 local terms energy: -879.986981 where: bonds (distance) C4'-P energy: -157.713 bonds (distance) P-C4' energy: -155.398 flat angles C4'-P-C4' energy: -184.695 flat angles P-C4'-P energy: -131.551 tors. eta vs tors. theta energy: -250.630 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2542.777858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.777858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.901177 (E_RNA) where: Base-Base interactions energy: -1777.034 where: short stacking energy: -725.305 Base-Backbone interact. energy: -1.253 local terms energy: -766.613815 where: bonds (distance) C4'-P energy: -156.494 bonds (distance) P-C4' energy: -143.164 flat angles C4'-P-C4' energy: -165.027 flat angles P-C4'-P energy: -103.707 tors. eta vs tors. theta energy: -198.223 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: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -2428.807041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.807041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.727516 (E_RNA) where: Base-Base interactions energy: -1683.764 where: short stacking energy: -722.129 Base-Backbone interact. energy: 1.581 local terms energy: -749.544736 where: bonds (distance) C4'-P energy: -130.387 bonds (distance) P-C4' energy: -138.278 flat angles C4'-P-C4' energy: -178.000 flat angles P-C4'-P energy: -105.773 tors. eta vs tors. theta energy: -197.107 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: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -2352.163303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.163303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.738955 (E_RNA) where: Base-Base interactions energy: -1626.383 where: short stacking energy: -675.883 Base-Backbone interact. energy: -0.345 local terms energy: -729.010825 where: bonds (distance) C4'-P energy: -151.432 bonds (distance) P-C4' energy: -137.509 flat angles C4'-P-C4' energy: -163.023 flat angles P-C4'-P energy: -100.951 tors. eta vs tors. theta energy: -176.096 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -2251.805821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.805821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.971816 (E_RNA) where: Base-Base interactions energy: -1525.939 where: short stacking energy: -652.618 Base-Backbone interact. energy: 0.264 local terms energy: -728.296648 where: bonds (distance) C4'-P energy: -140.491 bonds (distance) P-C4' energy: -152.494 flat angles C4'-P-C4' energy: -153.153 flat angles P-C4'-P energy: -96.540 tors. eta vs tors. theta energy: -185.618 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -2010.051759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.051759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.969145 (E_RNA) where: Base-Base interactions energy: -1373.141 where: short stacking energy: -548.196 Base-Backbone interact. energy: -2.196 local terms energy: -638.631836 where: bonds (distance) C4'-P energy: -128.711 bonds (distance) P-C4' energy: -150.229 flat angles C4'-P-C4' energy: -144.206 flat angles P-C4'-P energy: -88.372 tors. eta vs tors. theta energy: -127.114 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1989.438688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.438688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.092807 (E_RNA) where: Base-Base interactions energy: -1354.410 where: short stacking energy: -564.025 Base-Backbone interact. energy: -4.029 local terms energy: -633.654231 where: bonds (distance) C4'-P energy: -119.220 bonds (distance) P-C4' energy: -115.184 flat angles C4'-P-C4' energy: -143.498 flat angles P-C4'-P energy: -104.683 tors. eta vs tors. theta energy: -151.068 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: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1795.184970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.184970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.934898 (E_RNA) where: Base-Base interactions energy: -1227.355 where: short stacking energy: -495.599 Base-Backbone interact. energy: 0.511 local terms energy: -572.090042 where: bonds (distance) C4'-P energy: -127.022 bonds (distance) P-C4' energy: -120.721 flat angles C4'-P-C4' energy: -129.457 flat angles P-C4'-P energy: -80.697 tors. eta vs tors. theta energy: -114.192 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2959.873740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.873740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.390800 (E_RNA) where: Base-Base interactions energy: -2046.231 where: short stacking energy: -865.215 Base-Backbone interact. energy: -2.218 local terms energy: -912.941148 where: bonds (distance) C4'-P energy: -156.432 bonds (distance) P-C4' energy: -177.032 flat angles C4'-P-C4' energy: -187.005 flat angles P-C4'-P energy: -130.836 tors. eta vs tors. theta energy: -261.637 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: 492 Temperature: 0.950000 Total energy: -2838.616890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.616890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.300704 (E_RNA) where: Base-Base interactions energy: -1936.755 where: short stacking energy: -784.097 Base-Backbone interact. energy: -6.101 local terms energy: -897.444398 where: bonds (distance) C4'-P energy: -174.829 bonds (distance) P-C4' energy: -167.366 flat angles C4'-P-C4' energy: -175.115 flat angles P-C4'-P energy: -132.793 tors. eta vs tors. theta energy: -247.341 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: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2744.830416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.830416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.458578 (E_RNA) where: Base-Base interactions energy: -1898.983 where: short stacking energy: -795.347 Base-Backbone interact. energy: -4.153 local terms energy: -843.323390 where: bonds (distance) C4'-P energy: -145.694 bonds (distance) P-C4' energy: -150.828 flat angles C4'-P-C4' energy: -181.072 flat angles P-C4'-P energy: -121.998 tors. eta vs tors. theta energy: -243.732 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2524.387290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.387290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.633693 (E_RNA) where: Base-Base interactions energy: -1739.899 where: short stacking energy: -770.800 Base-Backbone interact. energy: -0.790 local terms energy: -785.943902 where: bonds (distance) C4'-P energy: -149.044 bonds (distance) P-C4' energy: -143.695 flat angles C4'-P-C4' energy: -174.051 flat angles P-C4'-P energy: -112.396 tors. eta vs tors. theta energy: -206.758 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2458.357299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.357299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.521479 (E_RNA) where: Base-Base interactions energy: -1695.144 where: short stacking energy: -718.931 Base-Backbone interact. energy: 1.282 local terms energy: -766.660270 where: bonds (distance) C4'-P energy: -135.942 bonds (distance) P-C4' energy: -143.971 flat angles C4'-P-C4' energy: -170.717 flat angles P-C4'-P energy: -115.220 tors. eta vs tors. theta energy: -200.810 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: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -2324.282080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.282080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.084422 (E_RNA) where: Base-Base interactions energy: -1598.832 where: short stacking energy: -660.628 Base-Backbone interact. energy: -2.116 local terms energy: -725.136168 where: bonds (distance) C4'-P energy: -121.757 bonds (distance) P-C4' energy: -137.554 flat angles C4'-P-C4' energy: -174.586 flat angles P-C4'-P energy: -103.327 tors. eta vs tors. theta energy: -187.912 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -2223.945071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.945071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.619765 (E_RNA) where: Base-Base interactions energy: -1501.637 where: short stacking energy: -648.865 Base-Backbone interact. energy: -1.600 local terms energy: -723.382884 where: bonds (distance) C4'-P energy: -137.834 bonds (distance) P-C4' energy: -126.029 flat angles C4'-P-C4' energy: -169.661 flat angles P-C4'-P energy: -100.743 tors. eta vs tors. theta energy: -189.116 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -2027.622735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.622735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.139681 (E_RNA) where: Base-Base interactions energy: -1389.929 where: short stacking energy: -576.786 Base-Backbone interact. energy: 1.629 local terms energy: -642.840062 where: bonds (distance) C4'-P energy: -118.250 bonds (distance) P-C4' energy: -125.708 flat angles C4'-P-C4' energy: -147.488 flat angles P-C4'-P energy: -100.925 tors. eta vs tors. theta energy: -150.468 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: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1951.847869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.847869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.912482 (E_RNA) where: Base-Base interactions energy: -1317.459 where: short stacking energy: -553.162 Base-Backbone interact. energy: 9.084 local terms energy: -645.537325 where: bonds (distance) C4'-P energy: -118.978 bonds (distance) P-C4' energy: -135.605 flat angles C4'-P-C4' energy: -144.442 flat angles P-C4'-P energy: -98.957 tors. eta vs tors. theta energy: -147.555 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1760.953741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.953741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.543914 (E_RNA) where: Base-Base interactions energy: -1202.791 where: short stacking energy: -492.497 Base-Backbone interact. energy: -0.153 local terms energy: -562.600340 where: bonds (distance) C4'-P energy: -130.255 bonds (distance) P-C4' energy: -102.643 flat angles C4'-P-C4' energy: -126.206 flat angles P-C4'-P energy: -93.298 tors. eta vs tors. theta energy: -110.198 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2971.256515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.256515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.039499 (E_RNA) where: Base-Base interactions energy: -2079.528 where: short stacking energy: -867.567 Base-Backbone interact. energy: -1.847 local terms energy: -891.664301 where: bonds (distance) C4'-P energy: -166.982 bonds (distance) P-C4' energy: -163.700 flat angles C4'-P-C4' energy: -177.198 flat angles P-C4'-P energy: -123.560 tors. eta vs tors. theta energy: -260.224 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2804.091480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.091480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.525149 (E_RNA) where: Base-Base interactions energy: -1964.430 where: short stacking energy: -825.956 Base-Backbone interact. energy: -0.430 local terms energy: -840.664864 where: bonds (distance) C4'-P energy: -134.443 bonds (distance) P-C4' energy: -151.467 flat angles C4'-P-C4' energy: -190.947 flat angles P-C4'-P energy: -120.842 tors. eta vs tors. theta energy: -242.966 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2800.945308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.945308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.557015 (E_RNA) where: Base-Base interactions energy: -1957.395 where: short stacking energy: -824.033 Base-Backbone interact. energy: 2.176 local terms energy: -848.338731 where: bonds (distance) C4'-P energy: -162.281 bonds (distance) P-C4' energy: -147.126 flat angles C4'-P-C4' energy: -181.463 flat angles P-C4'-P energy: -107.309 tors. eta vs tors. theta energy: -250.160 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: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2560.756786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.756786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.168019 (E_RNA) where: Base-Base interactions energy: -1796.265 where: short stacking energy: -745.340 Base-Backbone interact. energy: 4.569 local terms energy: -770.471716 where: bonds (distance) C4'-P energy: -146.476 bonds (distance) P-C4' energy: -147.357 flat angles C4'-P-C4' energy: -161.575 flat angles P-C4'-P energy: -99.641 tors. eta vs tors. theta energy: -215.423 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -2410.608616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.608616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.619117 (E_RNA) where: Base-Base interactions energy: -1654.831 where: short stacking energy: -710.526 Base-Backbone interact. energy: -0.386 local terms energy: -758.402497 where: bonds (distance) C4'-P energy: -140.812 bonds (distance) P-C4' energy: -139.643 flat angles C4'-P-C4' energy: -169.808 flat angles P-C4'-P energy: -107.838 tors. eta vs tors. theta energy: -200.302 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -2382.922595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.922595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.840097 (E_RNA) where: Base-Base interactions energy: -1601.798 where: short stacking energy: -660.355 Base-Backbone interact. energy: -0.505 local terms energy: -783.537816 where: bonds (distance) C4'-P energy: -169.688 bonds (distance) P-C4' energy: -141.881 flat angles C4'-P-C4' energy: -159.108 flat angles P-C4'-P energy: -116.763 tors. eta vs tors. theta energy: -196.097 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -2165.905078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.905078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.083321 (E_RNA) where: Base-Base interactions energy: -1487.038 where: short stacking energy: -640.573 Base-Backbone interact. energy: 2.111 local terms energy: -683.156355 where: bonds (distance) C4'-P energy: -133.150 bonds (distance) P-C4' energy: -144.284 flat angles C4'-P-C4' energy: -145.377 flat angles P-C4'-P energy: -77.598 tors. eta vs tors. theta energy: -182.748 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -2019.510536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.510536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.978019 (E_RNA) where: Base-Base interactions energy: -1380.612 where: short stacking energy: -585.214 Base-Backbone interact. energy: -3.198 local terms energy: -638.168030 where: bonds (distance) C4'-P energy: -123.429 bonds (distance) P-C4' energy: -138.158 flat angles C4'-P-C4' energy: -151.330 flat angles P-C4'-P energy: -67.200 tors. eta vs tors. theta energy: -158.050 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1953.381356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.381356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.239246 (E_RNA) where: Base-Base interactions energy: -1325.661 where: short stacking energy: -556.604 Base-Backbone interact. energy: 4.373 local terms energy: -634.951548 where: bonds (distance) C4'-P energy: -128.991 bonds (distance) P-C4' energy: -113.461 flat angles C4'-P-C4' energy: -157.179 flat angles P-C4'-P energy: -91.472 tors. eta vs tors. theta energy: -143.849 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: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1774.203201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.203201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.982915 (E_RNA) where: Base-Base interactions energy: -1206.980 where: short stacking energy: -500.894 Base-Backbone interact. energy: 2.311 local terms energy: -573.314180 where: bonds (distance) C4'-P energy: -122.797 bonds (distance) P-C4' energy: -125.263 flat angles C4'-P-C4' energy: -132.096 flat angles P-C4'-P energy: -80.717 tors. eta vs tors. theta energy: -112.441 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: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -2944.660749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.660749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.828900 (E_RNA) where: Base-Base interactions energy: -2070.619 where: short stacking energy: -868.732 Base-Backbone interact. energy: 1.565 local terms energy: -877.775235 where: bonds (distance) C4'-P energy: -150.028 bonds (distance) P-C4' energy: -146.496 flat angles C4'-P-C4' energy: -194.212 flat angles P-C4'-P energy: -127.467 tors. eta vs tors. theta energy: -259.572 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -2831.131224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.131224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.178837 (E_RNA) where: Base-Base interactions energy: -1955.476 where: short stacking energy: -854.187 Base-Backbone interact. energy: -4.233 local terms energy: -872.470137 where: bonds (distance) C4'-P energy: -151.846 bonds (distance) P-C4' energy: -159.615 flat angles C4'-P-C4' energy: -180.692 flat angles P-C4'-P energy: -131.778 tors. eta vs tors. theta energy: -248.540 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2792.404908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.404908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.604228 (E_RNA) where: Base-Base interactions energy: -1951.490 where: short stacking energy: -806.375 Base-Backbone interact. energy: 3.764 local terms energy: -846.878347 where: bonds (distance) C4'-P energy: -141.349 bonds (distance) P-C4' energy: -159.981 flat angles C4'-P-C4' energy: -190.304 flat angles P-C4'-P energy: -123.593 tors. eta vs tors. theta energy: -231.651 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: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2454.103059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.103059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.053495 (E_RNA) where: Base-Base interactions energy: -1648.336 where: short stacking energy: -725.105 Base-Backbone interact. energy: 3.521 local terms energy: -811.238819 where: bonds (distance) C4'-P energy: -145.157 bonds (distance) P-C4' energy: -150.572 flat angles C4'-P-C4' energy: -174.921 flat angles P-C4'-P energy: -134.662 tors. eta vs tors. theta energy: -205.927 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -2369.238217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.238217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.855055 (E_RNA) where: Base-Base interactions energy: -1631.331 where: short stacking energy: -687.613 Base-Backbone interact. energy: 1.662 local terms energy: -741.185680 where: bonds (distance) C4'-P energy: -134.290 bonds (distance) P-C4' energy: -160.520 flat angles C4'-P-C4' energy: -156.175 flat angles P-C4'-P energy: -102.264 tors. eta vs tors. theta energy: -187.937 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -2359.513889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.513889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.384698 (E_RNA) where: Base-Base interactions energy: -1618.164 where: short stacking energy: -684.050 Base-Backbone interact. energy: -5.315 local terms energy: -739.905437 where: bonds (distance) C4'-P energy: -110.594 bonds (distance) P-C4' energy: -157.120 flat angles C4'-P-C4' energy: -176.182 flat angles P-C4'-P energy: -110.167 tors. eta vs tors. theta energy: -185.844 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: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -2107.430237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.430237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.261798 (E_RNA) where: Base-Base interactions energy: -1438.377 where: short stacking energy: -599.989 Base-Backbone interact. energy: -2.476 local terms energy: -670.409400 where: bonds (distance) C4'-P energy: -126.374 bonds (distance) P-C4' energy: -124.669 flat angles C4'-P-C4' energy: -147.641 flat angles P-C4'-P energy: -105.445 tors. eta vs tors. theta energy: -166.281 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1986.559617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.559617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.067181 (E_RNA) where: Base-Base interactions energy: -1345.442 where: short stacking energy: -562.826 Base-Backbone interact. energy: 0.672 local terms energy: -646.296481 where: bonds (distance) C4'-P energy: -126.604 bonds (distance) P-C4' energy: -147.412 flat angles C4'-P-C4' energy: -155.665 flat angles P-C4'-P energy: -88.104 tors. eta vs tors. theta energy: -128.512 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1832.062980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.062980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.992835 (E_RNA) where: Base-Base interactions energy: -1259.944 where: short stacking energy: -526.018 Base-Backbone interact. energy: -2.738 local terms energy: -577.311512 where: bonds (distance) C4'-P energy: -135.182 bonds (distance) P-C4' energy: -112.570 flat angles C4'-P-C4' energy: -118.822 flat angles P-C4'-P energy: -98.934 tors. eta vs tors. theta energy: -111.803 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1868.403299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.403299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.161338 (E_RNA) where: Base-Base interactions energy: -1268.125 where: short stacking energy: -545.823 Base-Backbone interact. energy: -4.194 local terms energy: -600.842278 where: bonds (distance) C4'-P energy: -132.985 bonds (distance) P-C4' energy: -141.266 flat angles C4'-P-C4' energy: -130.343 flat angles P-C4'-P energy: -44.810 tors. eta vs tors. theta energy: -151.439 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2931.759376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.759376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.950878 (E_RNA) where: Base-Base interactions energy: -2065.872 where: short stacking energy: -856.054 Base-Backbone interact. energy: 5.113 local terms energy: -873.192057 where: bonds (distance) C4'-P energy: -155.523 bonds (distance) P-C4' energy: -149.199 flat angles C4'-P-C4' energy: -196.779 flat angles P-C4'-P energy: -125.466 tors. eta vs tors. theta energy: -246.225 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2817.014901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.014901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.453482 (E_RNA) where: Base-Base interactions energy: -1982.185 where: short stacking energy: -817.900 Base-Backbone interact. energy: 1.942 local terms energy: -839.210646 where: bonds (distance) C4'-P energy: -158.565 bonds (distance) P-C4' energy: -147.588 flat angles C4'-P-C4' energy: -192.396 flat angles P-C4'-P energy: -112.814 tors. eta vs tors. theta energy: -227.849 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2747.466587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.466587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.197474 (E_RNA) where: Base-Base interactions energy: -1895.860 where: short stacking energy: -814.791 Base-Backbone interact. energy: -1.202 local terms energy: -852.134780 where: bonds (distance) C4'-P energy: -148.180 bonds (distance) P-C4' energy: -155.542 flat angles C4'-P-C4' energy: -181.680 flat angles P-C4'-P energy: -115.256 tors. eta vs tors. theta energy: -251.477 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: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2443.872620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.872620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.585453 (E_RNA) where: Base-Base interactions energy: -1619.688 where: short stacking energy: -694.369 Base-Backbone interact. energy: -0.226 local terms energy: -825.671821 where: bonds (distance) C4'-P energy: -153.594 bonds (distance) P-C4' energy: -174.073 flat angles C4'-P-C4' energy: -177.975 flat angles P-C4'-P energy: -116.540 tors. eta vs tors. theta energy: -203.491 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: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -2377.902752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.902752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.673413 (E_RNA) where: Base-Base interactions energy: -1640.147 where: short stacking energy: -670.686 Base-Backbone interact. energy: 5.157 local terms energy: -745.683263 where: bonds (distance) C4'-P energy: -159.468 bonds (distance) P-C4' energy: -147.910 flat angles C4'-P-C4' energy: -155.201 flat angles P-C4'-P energy: -106.255 tors. eta vs tors. theta energy: -176.849 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: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -2385.549260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.549260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.154473 (E_RNA) where: Base-Base interactions energy: -1600.523 where: short stacking energy: -667.224 Base-Backbone interact. energy: -0.454 local terms energy: -786.177501 where: bonds (distance) C4'-P energy: -132.604 bonds (distance) P-C4' energy: -170.660 flat angles C4'-P-C4' energy: -163.721 flat angles P-C4'-P energy: -114.290 tors. eta vs tors. theta energy: -204.903 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -2132.853961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.853961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.496389 (E_RNA) where: Base-Base interactions energy: -1463.879 where: short stacking energy: -607.547 Base-Backbone interact. energy: -1.281 local terms energy: -674.336206 where: bonds (distance) C4'-P energy: -140.262 bonds (distance) P-C4' energy: -136.455 flat angles C4'-P-C4' energy: -137.857 flat angles P-C4'-P energy: -104.854 tors. eta vs tors. theta energy: -154.908 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1999.333968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.333968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.044734 (E_RNA) where: Base-Base interactions energy: -1328.482 where: short stacking energy: -574.441 Base-Backbone interact. energy: -0.077 local terms energy: -674.485811 where: bonds (distance) C4'-P energy: -149.751 bonds (distance) P-C4' energy: -129.949 flat angles C4'-P-C4' energy: -145.378 flat angles P-C4'-P energy: -90.434 tors. eta vs tors. theta energy: -158.975 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1814.327971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.327971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.530263 (E_RNA) where: Base-Base interactions energy: -1212.936 where: short stacking energy: -520.025 Base-Backbone interact. energy: -5.268 local terms energy: -605.326733 where: bonds (distance) C4'-P energy: -146.129 bonds (distance) P-C4' energy: -119.924 flat angles C4'-P-C4' energy: -129.333 flat angles P-C4'-P energy: -90.350 tors. eta vs tors. theta energy: -119.591 Dist. restrs. and SS energy: 9.202 (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: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1896.600564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.600564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.354114 (E_RNA) where: Base-Base interactions energy: -1258.800 where: short stacking energy: -523.222 Base-Backbone interact. energy: 0.485 local terms energy: -641.038816 where: bonds (distance) C4'-P energy: -115.280 bonds (distance) P-C4' energy: -150.444 flat angles C4'-P-C4' energy: -156.899 flat angles P-C4'-P energy: -80.459 tors. eta vs tors. theta energy: -137.957 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2881.645821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.645821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.271049 (E_RNA) where: Base-Base interactions energy: -2021.110 where: short stacking energy: -837.446 Base-Backbone interact. energy: 4.696 local terms energy: -867.856666 where: bonds (distance) C4'-P energy: -146.785 bonds (distance) P-C4' energy: -161.456 flat angles C4'-P-C4' energy: -188.037 flat angles P-C4'-P energy: -135.217 tors. eta vs tors. theta energy: -236.362 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -2914.417847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.417847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.239254 (E_RNA) where: Base-Base interactions energy: -2033.967 where: short stacking energy: -850.015 Base-Backbone interact. energy: -3.867 local terms energy: -879.405389 where: bonds (distance) C4'-P energy: -152.498 bonds (distance) P-C4' energy: -150.030 flat angles C4'-P-C4' energy: -192.250 flat angles P-C4'-P energy: -127.061 tors. eta vs tors. theta energy: -257.566 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2762.973164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.973164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.830791 (E_RNA) where: Base-Base interactions energy: -1907.391 where: short stacking energy: -800.398 Base-Backbone interact. energy: -1.878 local terms energy: -855.561440 where: bonds (distance) C4'-P energy: -147.753 bonds (distance) P-C4' energy: -157.652 flat angles C4'-P-C4' energy: -180.289 flat angles P-C4'-P energy: -128.461 tors. eta vs tors. theta energy: -241.405 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: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2503.289208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.289208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.353934 (E_RNA) where: Base-Base interactions energy: -1680.927 where: short stacking energy: -700.266 Base-Backbone interact. energy: -2.823 local terms energy: -821.603165 where: bonds (distance) C4'-P energy: -164.675 bonds (distance) P-C4' energy: -154.721 flat angles C4'-P-C4' energy: -175.232 flat angles P-C4'-P energy: -118.930 tors. eta vs tors. theta energy: -208.046 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: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -2406.919148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.919148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.830351 (E_RNA) where: Base-Base interactions energy: -1655.034 where: short stacking energy: -705.727 Base-Backbone interact. energy: 3.382 local terms energy: -757.177556 where: bonds (distance) C4'-P energy: -138.887 bonds (distance) P-C4' energy: -150.833 flat angles C4'-P-C4' energy: -167.490 flat angles P-C4'-P energy: -116.160 tors. eta vs tors. theta energy: -183.808 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: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -2373.887859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.887859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.617223 (E_RNA) where: Base-Base interactions energy: -1625.441 where: short stacking energy: -694.409 Base-Backbone interact. energy: 3.217 local terms energy: -754.392914 where: bonds (distance) C4'-P energy: -152.940 bonds (distance) P-C4' energy: -139.874 flat angles C4'-P-C4' energy: -158.093 flat angles P-C4'-P energy: -101.770 tors. eta vs tors. theta energy: -201.716 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -2166.683427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.683427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.074152 (E_RNA) where: Base-Base interactions energy: -1464.608 where: short stacking energy: -627.822 Base-Backbone interact. energy: -3.382 local terms energy: -701.084325 where: bonds (distance) C4'-P energy: -121.950 bonds (distance) P-C4' energy: -139.945 flat angles C4'-P-C4' energy: -155.372 flat angles P-C4'-P energy: -98.595 tors. eta vs tors. theta energy: -185.222 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: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -2099.680729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.680729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.806330 (E_RNA) where: Base-Base interactions energy: -1420.419 where: short stacking energy: -615.566 Base-Backbone interact. energy: -2.108 local terms energy: -679.279537 where: bonds (distance) C4'-P energy: -120.071 bonds (distance) P-C4' energy: -128.700 flat angles C4'-P-C4' energy: -152.148 flat angles P-C4'-P energy: -107.890 tors. eta vs tors. theta energy: -170.471 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1948.152997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.152997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.363776 (E_RNA) where: Base-Base interactions energy: -1309.391 where: short stacking energy: -571.127 Base-Backbone interact. energy: 0.302 local terms energy: -643.274206 where: bonds (distance) C4'-P energy: -134.876 bonds (distance) P-C4' energy: -127.681 flat angles C4'-P-C4' energy: -146.602 flat angles P-C4'-P energy: -80.002 tors. eta vs tors. theta energy: -154.113 Dist. restrs. and SS energy: 4.211 (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: 496 Temperature: 1.350000 Total energy: -1812.999827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.999827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.579242 (E_RNA) where: Base-Base interactions energy: -1231.456 where: short stacking energy: -516.140 Base-Backbone interact. energy: 0.959 local terms energy: -586.081839 where: bonds (distance) C4'-P energy: -132.846 bonds (distance) P-C4' energy: -100.667 flat angles C4'-P-C4' energy: -155.055 flat angles P-C4'-P energy: -83.993 tors. eta vs tors. theta energy: -113.521 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -2933.096096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.096096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.325517 (E_RNA) where: Base-Base interactions energy: -2043.048 where: short stacking energy: -838.434 Base-Backbone interact. energy: -4.345 local terms energy: -887.932639 where: bonds (distance) C4'-P energy: -157.772 bonds (distance) P-C4' energy: -154.124 flat angles C4'-P-C4' energy: -197.605 flat angles P-C4'-P energy: -134.654 tors. eta vs tors. theta energy: -243.778 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -2909.815063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2909.815063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.380200 (E_RNA) where: Base-Base interactions energy: -2046.540 where: short stacking energy: -847.888 Base-Backbone interact. energy: -3.794 local terms energy: -863.046016 where: bonds (distance) C4'-P energy: -143.717 bonds (distance) P-C4' energy: -161.655 flat angles C4'-P-C4' energy: -179.222 flat angles P-C4'-P energy: -118.574 tors. eta vs tors. theta energy: -259.879 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: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2728.519712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.519712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.856383 (E_RNA) where: Base-Base interactions energy: -1897.125 where: short stacking energy: -800.660 Base-Backbone interact. energy: -2.755 local terms energy: -829.975921 where: bonds (distance) C4'-P energy: -160.580 bonds (distance) P-C4' energy: -139.073 flat angles C4'-P-C4' energy: -187.926 flat angles P-C4'-P energy: -123.119 tors. eta vs tors. theta energy: -219.277 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2533.144249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.144249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.074634 (E_RNA) where: Base-Base interactions energy: -1730.670 where: short stacking energy: -750.314 Base-Backbone interact. energy: -1.204 local terms energy: -803.200640 where: bonds (distance) C4'-P energy: -141.497 bonds (distance) P-C4' energy: -159.926 flat angles C4'-P-C4' energy: -172.279 flat angles P-C4'-P energy: -110.682 tors. eta vs tors. theta energy: -218.817 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -2397.280344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.280344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.637825 (E_RNA) where: Base-Base interactions energy: -1659.123 where: short stacking energy: -703.053 Base-Backbone interact. energy: -1.227 local terms energy: -739.288393 where: bonds (distance) C4'-P energy: -142.261 bonds (distance) P-C4' energy: -149.575 flat angles C4'-P-C4' energy: -159.660 flat angles P-C4'-P energy: -98.741 tors. eta vs tors. theta energy: -189.052 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: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -2352.724964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.724964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.805114 (E_RNA) where: Base-Base interactions energy: -1628.918 where: short stacking energy: -664.503 Base-Backbone interact. energy: -2.449 local terms energy: -722.438214 where: bonds (distance) C4'-P energy: -142.565 bonds (distance) P-C4' energy: -131.936 flat angles C4'-P-C4' energy: -179.797 flat angles P-C4'-P energy: -99.190 tors. eta vs tors. theta energy: -168.951 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -2215.851843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.851843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.360409 (E_RNA) where: Base-Base interactions energy: -1543.586 where: short stacking energy: -651.131 Base-Backbone interact. energy: -3.103 local terms energy: -672.671343 where: bonds (distance) C4'-P energy: -120.216 bonds (distance) P-C4' energy: -152.092 flat angles C4'-P-C4' energy: -137.242 flat angles P-C4'-P energy: -81.911 tors. eta vs tors. theta energy: -181.210 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -2002.316355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.316355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.029304 (E_RNA) where: Base-Base interactions energy: -1318.129 where: short stacking energy: -554.061 Base-Backbone interact. energy: -3.053 local terms energy: -689.846954 where: bonds (distance) C4'-P energy: -148.533 bonds (distance) P-C4' energy: -146.793 flat angles C4'-P-C4' energy: -140.479 flat angles P-C4'-P energy: -100.050 tors. eta vs tors. theta energy: -153.993 Dist. restrs. and SS energy: 8.713 (S_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: 497 Temperature: 1.300000 Total energy: -1941.067724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.067724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.994918 (E_RNA) where: Base-Base interactions energy: -1329.907 where: short stacking energy: -543.515 Base-Backbone interact. energy: 4.993 local terms energy: -619.080682 where: bonds (distance) C4'-P energy: -121.243 bonds (distance) P-C4' energy: -131.785 flat angles C4'-P-C4' energy: -158.012 flat angles P-C4'-P energy: -64.754 tors. eta vs tors. theta energy: -143.287 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1832.429118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.429118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.790261 (E_RNA) where: Base-Base interactions energy: -1232.641 where: short stacking energy: -515.074 Base-Backbone interact. energy: -0.850 local terms energy: -604.299032 where: bonds (distance) C4'-P energy: -123.276 bonds (distance) P-C4' energy: -137.067 flat angles C4'-P-C4' energy: -145.795 flat angles P-C4'-P energy: -84.232 tors. eta vs tors. theta energy: -113.929 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: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2991.578114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.578114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.732013 (E_RNA) where: Base-Base interactions energy: -2097.354 where: short stacking energy: -882.378 Base-Backbone interact. energy: -4.144 local terms energy: -894.234541 where: bonds (distance) C4'-P energy: -162.434 bonds (distance) P-C4' energy: -165.589 flat angles C4'-P-C4' energy: -180.828 flat angles P-C4'-P energy: -124.266 tors. eta vs tors. theta energy: -261.118 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: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -2840.686702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.686702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.710102 (E_RNA) where: Base-Base interactions energy: -1991.584 where: short stacking energy: -811.699 Base-Backbone interact. energy: 3.218 local terms energy: -854.344580 where: bonds (distance) C4'-P energy: -153.241 bonds (distance) P-C4' energy: -144.799 flat angles C4'-P-C4' energy: -181.171 flat angles P-C4'-P energy: -131.841 tors. eta vs tors. theta energy: -243.293 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2754.414403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.414403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.919829 (E_RNA) where: Base-Base interactions energy: -1919.512 where: short stacking energy: -807.384 Base-Backbone interact. energy: 2.165 local terms energy: -838.573438 where: bonds (distance) C4'-P energy: -152.275 bonds (distance) P-C4' energy: -147.700 flat angles C4'-P-C4' energy: -185.557 flat angles P-C4'-P energy: -115.103 tors. eta vs tors. theta energy: -237.938 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2556.778610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.778610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.705453 (E_RNA) where: Base-Base interactions energy: -1740.587 where: short stacking energy: -744.241 Base-Backbone interact. energy: -0.263 local terms energy: -817.856053 where: bonds (distance) C4'-P energy: -170.436 bonds (distance) P-C4' energy: -155.958 flat angles C4'-P-C4' energy: -160.440 flat angles P-C4'-P energy: -112.395 tors. eta vs tors. theta energy: -218.626 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: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -2400.318165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.318165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.840286 (E_RNA) where: Base-Base interactions energy: -1651.433 where: short stacking energy: -685.141 Base-Backbone interact. energy: -0.733 local terms energy: -749.673922 where: bonds (distance) C4'-P energy: -140.734 bonds (distance) P-C4' energy: -139.169 flat angles C4'-P-C4' energy: -159.728 flat angles P-C4'-P energy: -105.965 tors. eta vs tors. theta energy: -204.078 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: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -2401.594410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.594410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.310864 (E_RNA) where: Base-Base interactions energy: -1652.891 where: short stacking energy: -670.001 Base-Backbone interact. energy: -1.880 local terms energy: -748.539889 where: bonds (distance) C4'-P energy: -142.205 bonds (distance) P-C4' energy: -154.572 flat angles C4'-P-C4' energy: -167.156 flat angles P-C4'-P energy: -94.415 tors. eta vs tors. theta energy: -190.192 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -2124.092140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.092140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.515453 (E_RNA) where: Base-Base interactions energy: -1450.726 where: short stacking energy: -612.843 Base-Backbone interact. energy: 4.886 local terms energy: -682.674652 where: bonds (distance) C4'-P energy: -131.267 bonds (distance) P-C4' energy: -156.469 flat angles C4'-P-C4' energy: -148.514 flat angles P-C4'-P energy: -84.430 tors. eta vs tors. theta energy: -161.994 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -2023.228317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.228317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.346208 (E_RNA) where: Base-Base interactions energy: -1326.001 where: short stacking energy: -569.530 Base-Backbone interact. energy: 5.165 local terms energy: -706.509926 where: bonds (distance) C4'-P energy: -141.805 bonds (distance) P-C4' energy: -138.061 flat angles C4'-P-C4' energy: -167.249 flat angles P-C4'-P energy: -98.649 tors. eta vs tors. theta energy: -160.746 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1936.463774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.463774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.825246 (E_RNA) where: Base-Base interactions energy: -1295.867 where: short stacking energy: -538.253 Base-Backbone interact. energy: 2.272 local terms energy: -646.230386 where: bonds (distance) C4'-P energy: -141.273 bonds (distance) P-C4' energy: -127.577 flat angles C4'-P-C4' energy: -154.608 flat angles P-C4'-P energy: -81.794 tors. eta vs tors. theta energy: -140.979 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: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1875.017013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.017013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.567743 (E_RNA) where: Base-Base interactions energy: -1269.714 where: short stacking energy: -529.159 Base-Backbone interact. energy: -0.496 local terms energy: -611.357385 where: bonds (distance) C4'-P energy: -131.998 bonds (distance) P-C4' energy: -131.826 flat angles C4'-P-C4' energy: -139.868 flat angles P-C4'-P energy: -83.227 tors. eta vs tors. theta energy: -124.439 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: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2959.404944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.404944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.066568 (E_RNA) where: Base-Base interactions energy: -2054.319 where: short stacking energy: -850.351 Base-Backbone interact. energy: -1.858 local terms energy: -905.890003 where: bonds (distance) C4'-P energy: -160.730 bonds (distance) P-C4' energy: -163.524 flat angles C4'-P-C4' energy: -183.778 flat angles P-C4'-P energy: -136.966 tors. eta vs tors. theta energy: -260.892 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: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -2838.333156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.333156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.289364 (E_RNA) where: Base-Base interactions energy: -1954.812 where: short stacking energy: -807.962 Base-Backbone interact. energy: -2.854 local terms energy: -883.622912 where: bonds (distance) C4'-P energy: -164.808 bonds (distance) P-C4' energy: -149.923 flat angles C4'-P-C4' energy: -186.980 flat angles P-C4'-P energy: -129.947 tors. eta vs tors. theta energy: -251.964 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -2731.758288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.758288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.712094 (E_RNA) where: Base-Base interactions energy: -1901.389 where: short stacking energy: -796.185 Base-Backbone interact. energy: -3.582 local terms energy: -828.740581 where: bonds (distance) C4'-P energy: -153.236 bonds (distance) P-C4' energy: -139.191 flat angles C4'-P-C4' energy: -184.092 flat angles P-C4'-P energy: -121.149 tors. eta vs tors. theta energy: -231.072 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2517.019323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.019323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.528247 (E_RNA) where: Base-Base interactions energy: -1732.870 where: short stacking energy: -728.656 Base-Backbone interact. energy: 3.420 local terms energy: -789.077710 where: bonds (distance) C4'-P energy: -121.773 bonds (distance) P-C4' energy: -164.624 flat angles C4'-P-C4' energy: -182.136 flat angles P-C4'-P energy: -113.316 tors. eta vs tors. theta energy: -207.229 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -2452.466513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.466513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.622565 (E_RNA) where: Base-Base interactions energy: -1671.207 where: short stacking energy: -718.377 Base-Backbone interact. energy: -5.197 local terms energy: -778.218130 where: bonds (distance) C4'-P energy: -137.505 bonds (distance) P-C4' energy: -131.696 flat angles C4'-P-C4' energy: -183.305 flat angles P-C4'-P energy: -114.878 tors. eta vs tors. theta energy: -210.835 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -2348.937412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.937412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.008666 (E_RNA) where: Base-Base interactions energy: -1588.463 where: short stacking energy: -686.548 Base-Backbone interact. energy: -1.702 local terms energy: -760.844176 where: bonds (distance) C4'-P energy: -143.774 bonds (distance) P-C4' energy: -141.147 flat angles C4'-P-C4' energy: -164.090 flat angles P-C4'-P energy: -111.940 tors. eta vs tors. theta energy: -199.893 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -2165.964347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.964347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.230522 (E_RNA) where: Base-Base interactions energy: -1488.963 where: short stacking energy: -630.403 Base-Backbone interact. energy: -1.925 local terms energy: -678.342644 where: bonds (distance) C4'-P energy: -121.824 bonds (distance) P-C4' energy: -135.321 flat angles C4'-P-C4' energy: -160.529 flat angles P-C4'-P energy: -90.901 tors. eta vs tors. theta energy: -169.767 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: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -2023.021186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.021186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.406128 (E_RNA) where: Base-Base interactions energy: -1354.094 where: short stacking energy: -576.584 Base-Backbone interact. energy: 0.910 local terms energy: -672.221582 where: bonds (distance) C4'-P energy: -135.440 bonds (distance) P-C4' energy: -139.661 flat angles C4'-P-C4' energy: -148.433 flat angles P-C4'-P energy: -103.180 tors. eta vs tors. theta energy: -145.507 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: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1963.668206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.668206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.101397 (E_RNA) where: Base-Base interactions energy: -1348.011 where: short stacking energy: -552.298 Base-Backbone interact. energy: -1.090 local terms energy: -618.000114 where: bonds (distance) C4'-P energy: -130.813 bonds (distance) P-C4' energy: -126.213 flat angles C4'-P-C4' energy: -155.056 flat angles P-C4'-P energy: -67.285 tors. eta vs tors. theta energy: -138.633 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: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1788.355537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.355537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.317675 (E_RNA) where: Base-Base interactions energy: -1216.066 where: short stacking energy: -523.655 Base-Backbone interact. energy: 2.709 local terms energy: -580.960759 where: bonds (distance) C4'-P energy: -114.122 bonds (distance) P-C4' energy: -99.311 flat angles C4'-P-C4' energy: -137.986 flat angles P-C4'-P energy: -107.055 tors. eta vs tors. theta energy: -122.487 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2975.860642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.860642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.915409 (E_RNA) where: Base-Base interactions energy: -2090.545 where: short stacking energy: -867.098 Base-Backbone interact. energy: -0.566 local terms energy: -887.803891 where: bonds (distance) C4'-P energy: -158.195 bonds (distance) P-C4' energy: -159.702 flat angles C4'-P-C4' energy: -189.357 flat angles P-C4'-P energy: -123.819 tors. eta vs tors. theta energy: -256.729 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -2845.468046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.468046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.292940 (E_RNA) where: Base-Base interactions energy: -1967.109 where: short stacking energy: -848.295 Base-Backbone interact. energy: -1.872 local terms energy: -879.311072 where: bonds (distance) C4'-P energy: -169.722 bonds (distance) P-C4' energy: -147.898 flat angles C4'-P-C4' energy: -180.676 flat angles P-C4'-P energy: -127.517 tors. eta vs tors. theta energy: -253.498 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: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2750.069265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.069265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.663075 (E_RNA) where: Base-Base interactions energy: -1891.340 where: short stacking energy: -782.888 Base-Backbone interact. energy: -0.602 local terms energy: -859.721113 where: bonds (distance) C4'-P energy: -155.109 bonds (distance) P-C4' energy: -150.925 flat angles C4'-P-C4' energy: -175.701 flat angles P-C4'-P energy: -135.474 tors. eta vs tors. theta energy: -242.512 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2530.372097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.372097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.313996 (E_RNA) where: Base-Base interactions energy: -1717.639 where: short stacking energy: -722.799 Base-Backbone interact. energy: -2.187 local terms energy: -813.487711 where: bonds (distance) C4'-P energy: -150.795 bonds (distance) P-C4' energy: -163.646 flat angles C4'-P-C4' energy: -172.334 flat angles P-C4'-P energy: -119.436 tors. eta vs tors. theta energy: -207.277 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -2455.324628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.324628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.602987 (E_RNA) where: Base-Base interactions energy: -1704.958 where: short stacking energy: -703.691 Base-Backbone interact. energy: -2.219 local terms energy: -749.425789 where: bonds (distance) C4'-P energy: -123.724 bonds (distance) P-C4' energy: -149.431 flat angles C4'-P-C4' energy: -159.760 flat angles P-C4'-P energy: -114.980 tors. eta vs tors. theta energy: -201.532 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -2390.152465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.152465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.376298 (E_RNA) where: Base-Base interactions energy: -1702.046 where: short stacking energy: -714.109 Base-Backbone interact. energy: 0.919 local terms energy: -692.249676 where: bonds (distance) C4'-P energy: -112.480 bonds (distance) P-C4' energy: -129.346 flat angles C4'-P-C4' energy: -155.726 flat angles P-C4'-P energy: -107.529 tors. eta vs tors. theta energy: -187.169 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: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -2163.196155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.196155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.151356 (E_RNA) where: Base-Base interactions energy: -1451.204 where: short stacking energy: -617.013 Base-Backbone interact. energy: 1.585 local terms energy: -715.532492 where: bonds (distance) C4'-P energy: -149.831 bonds (distance) P-C4' energy: -142.068 flat angles C4'-P-C4' energy: -165.294 flat angles P-C4'-P energy: -94.177 tors. eta vs tors. theta energy: -164.163 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: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -2025.082117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.082117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.598591 (E_RNA) where: Base-Base interactions energy: -1374.466 where: short stacking energy: -587.758 Base-Backbone interact. energy: -5.032 local terms energy: -649.100997 where: bonds (distance) C4'-P energy: -131.638 bonds (distance) P-C4' energy: -136.988 flat angles C4'-P-C4' energy: -143.031 flat angles P-C4'-P energy: -91.667 tors. eta vs tors. theta energy: -145.777 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: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1965.110995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.110995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.293510 (E_RNA) where: Base-Base interactions energy: -1341.251 where: short stacking energy: -545.553 Base-Backbone interact. energy: 10.436 local terms energy: -639.479052 where: bonds (distance) C4'-P energy: -125.801 bonds (distance) P-C4' energy: -130.150 flat angles C4'-P-C4' energy: -137.084 flat angles P-C4'-P energy: -102.325 tors. eta vs tors. theta energy: -144.119 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: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1801.662417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.662417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.032304 (E_RNA) where: Base-Base interactions energy: -1202.282 where: short stacking energy: -492.801 Base-Backbone interact. energy: 1.445 local terms energy: -603.194812 where: bonds (distance) C4'-P energy: -113.896 bonds (distance) P-C4' energy: -156.652 flat angles C4'-P-C4' energy: -123.385 flat angles P-C4'-P energy: -92.161 tors. eta vs tors. theta energy: -117.100 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -2963.190108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.190108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.729928 (E_RNA) where: Base-Base interactions energy: -2067.294 where: short stacking energy: -864.145 Base-Backbone interact. energy: -5.680 local terms energy: -892.755871 where: bonds (distance) C4'-P energy: -156.140 bonds (distance) P-C4' energy: -161.891 flat angles C4'-P-C4' energy: -193.881 flat angles P-C4'-P energy: -129.403 tors. eta vs tors. theta energy: -251.441 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -2837.211820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.211820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.687083 (E_RNA) where: Base-Base interactions energy: -1961.643 where: short stacking energy: -820.814 Base-Backbone interact. energy: -3.890 local terms energy: -874.154789 where: bonds (distance) C4'-P energy: -150.392 bonds (distance) P-C4' energy: -150.502 flat angles C4'-P-C4' energy: -181.661 flat angles P-C4'-P energy: -135.610 tors. eta vs tors. theta energy: -255.990 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -2751.267465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.267465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.505225 (E_RNA) where: Base-Base interactions energy: -1913.458 where: short stacking energy: -818.220 Base-Backbone interact. energy: -2.184 local terms energy: -836.863647 where: bonds (distance) C4'-P energy: -149.216 bonds (distance) P-C4' energy: -152.792 flat angles C4'-P-C4' energy: -172.724 flat angles P-C4'-P energy: -112.221 tors. eta vs tors. theta energy: -249.910 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -2585.941930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.941930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.204619 (E_RNA) where: Base-Base interactions energy: -1769.203 where: short stacking energy: -740.069 Base-Backbone interact. energy: -4.436 local terms energy: -814.565505 where: bonds (distance) C4'-P energy: -140.559 bonds (distance) P-C4' energy: -156.543 flat angles C4'-P-C4' energy: -186.309 flat angles P-C4'-P energy: -113.921 tors. eta vs tors. theta energy: -217.233 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: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -2421.092149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.092149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.126110 (E_RNA) where: Base-Base interactions energy: -1629.685 where: short stacking energy: -693.798 Base-Backbone interact. energy: -5.672 local terms energy: -787.768819 where: bonds (distance) C4'-P energy: -153.397 bonds (distance) P-C4' energy: -161.907 flat angles C4'-P-C4' energy: -161.164 flat angles P-C4'-P energy: -116.804 tors. eta vs tors. theta energy: -194.497 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -2360.513049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.513049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.162959 (E_RNA) where: Base-Base interactions energy: -1616.506 where: short stacking energy: -693.533 Base-Backbone interact. energy: -1.817 local terms energy: -743.840047 where: bonds (distance) C4'-P energy: -142.784 bonds (distance) P-C4' energy: -148.356 flat angles C4'-P-C4' energy: -159.141 flat angles P-C4'-P energy: -115.623 tors. eta vs tors. theta energy: -177.937 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -2158.598386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.598386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.548902 (E_RNA) where: Base-Base interactions energy: -1470.051 where: short stacking energy: -625.278 Base-Backbone interact. energy: -0.575 local terms energy: -690.922683 where: bonds (distance) C4'-P energy: -136.260 bonds (distance) P-C4' energy: -136.004 flat angles C4'-P-C4' energy: -165.337 flat angles P-C4'-P energy: -86.823 tors. eta vs tors. theta energy: -166.499 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -2011.345214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.345214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.679755 (E_RNA) where: Base-Base interactions energy: -1365.853 where: short stacking energy: -570.898 Base-Backbone interact. energy: -0.434 local terms energy: -648.392823 where: bonds (distance) C4'-P energy: -135.545 bonds (distance) P-C4' energy: -137.641 flat angles C4'-P-C4' energy: -131.132 flat angles P-C4'-P energy: -101.301 tors. eta vs tors. theta energy: -142.773 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1874.120457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.120457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.350443 (E_RNA) where: Base-Base interactions energy: -1299.098 where: short stacking energy: -521.182 Base-Backbone interact. energy: 1.778 local terms energy: -580.029945 where: bonds (distance) C4'-P energy: -144.043 bonds (distance) P-C4' energy: -99.583 flat angles C4'-P-C4' energy: -133.499 flat angles P-C4'-P energy: -61.552 tors. eta vs tors. theta energy: -141.352 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: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1840.397253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.397253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.935637 (E_RNA) where: Base-Base interactions energy: -1245.958 where: short stacking energy: -530.314 Base-Backbone interact. energy: -2.288 local terms energy: -597.689996 where: bonds (distance) C4'-P energy: -114.110 bonds (distance) P-C4' energy: -130.859 flat angles C4'-P-C4' energy: -138.774 flat angles P-C4'-P energy: -88.121 tors. eta vs tors. theta energy: -125.827 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 9 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 119018306 moves confirmed later: 127467863 all moves confirmed: 246486169 percent of confirmed moves: 30.810771 current total energy: -2781.861153 recalc. total energy: -2781.861153 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 128691984 moves confirmed later: 139954165 all moves confirmed: 268646149 percent of confirmed moves: 33.580769 current total energy: -2680.450247 recalc. total energy: -2680.450247 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 141474451 moves confirmed later: 157028088 all moves confirmed: 298502539 percent of confirmed moves: 37.312817 current total energy: -2670.167270 recalc. total energy: -2670.167270 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 166899479 moves confirmed later: 190560490 all moves confirmed: 357459969 percent of confirmed moves: 44.682496 current total energy: -2447.429685 recalc. total energy: -2447.429685 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 176262403 moves confirmed later: 203828316 all moves confirmed: 380090719 percent of confirmed moves: 47.511340 current total energy: -2318.135354 recalc. total energy: -2318.135354 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 159953197 moves confirmed later: 181700856 all moves confirmed: 341654053 percent of confirmed moves: 42.706757 current total energy: -2206.833143 recalc. total energy: -2206.833143 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 144637037 moves confirmed later: 161427069 all moves confirmed: 306064106 percent of confirmed moves: 38.258013 current total energy: -1976.610842 recalc. total energy: -1976.610842 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 186421653 moves confirmed later: 217678377 all moves confirmed: 404100030 percent of confirmed moves: 50.512504 current total energy: -1868.484888 recalc. total energy: -1868.484888 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 175361771 moves confirmed later: 202608794 all moves confirmed: 377970565 percent of confirmed moves: 47.246321 current total energy: -1825.581133 recalc. total energy: -1825.581133 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 181811370 moves confirmed later: 211638875 all moves confirmed: 393450245 percent of confirmed moves: 49.181281 current total energy: -1689.120248 recalc. total energy: -1689.120248 out arg RESULTS//1/san_ji-2c715db4_01 Time of doing 8000000 iterations: 59236.065 seconds