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/SAM200-456-012d9a00/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAM200-456-012d9a00/inputs/seq.fa: 1 curr_seq: _AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA 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 257 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: 1290 n_atoms_counter: 1290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((....))))).....((((((.(((..((((.((((.....(((..(((.(((........((............))(((....)))(((((.(((....)))))))).....))))))..))))))).)))).)))(((((....((((.(((..(((..............((((....))))...........((((....))))....)))..)))))))....))))).........))))))._ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 70, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 69, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 87, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 86, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 85, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 103, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 102, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 101, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 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: 60, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 59, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 58, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 56, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 55, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 54, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 50, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 49, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 43, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 42, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 41, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 40, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 38, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 37, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 36, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 35, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 32, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 31, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 30, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 184, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 183, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 182, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 166, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 165, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 164, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 161, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 160, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 159, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 157, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 156, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 155, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 154, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 149, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 148, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 147, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 146, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 145, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 28, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 27, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 26, chain1: 0, <---> nucl2: 252, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 252 nucl1: 25, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 24, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 23, chain1: 0, <---> nucl2: 255, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 255 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 257.000000 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/SAM200-456-012d9a00/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAM200-456-012d9a00/inputs/seq.fa: 1 curr_seq: _AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA 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 257 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: 1290 n_atoms_counter: 1290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((....))))).....((((((.(((..((((.((((.....(((..(((.(((........((............))(((....)))(((((.(((....)))))))).....))))))..))))))).)))).)))(((((....((((.(((..(((..............((((....))))...........((((....))))....)))..)))))))....))))).........))))))._ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 70, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 69, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 87, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 86, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 85, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 103, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 102, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 101, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 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: 60, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 59, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 58, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 56, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 55, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 54, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 50, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 49, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 43, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 42, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 41, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 40, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 38, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 37, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 36, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 35, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 32, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 31, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 30, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 184, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 183, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 182, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 166, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 165, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 164, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 161, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 160, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 159, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 157, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 156, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 155, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 154, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 149, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 148, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 147, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 146, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 145, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 28, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 27, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 26, chain1: 0, <---> nucl2: 252, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 252 nucl1: 25, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 24, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 23, chain1: 0, <---> nucl2: 255, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 255 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 257.000000 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/SAM200-456-012d9a00/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAM200-456-012d9a00/inputs/seq.fa: 1 curr_seq: _AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA 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 257 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: 1290 n_atoms_counter: 1290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((....))))).....((((((.(((..((((.((((.....(((..(((.(((........((............))(((....)))(((((.(((....)))))))).....))))))..))))))).)))).)))(((((....((((.(((..(((..............((((....))))...........((((....))))....)))..)))))))....))))).........))))))._ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 70, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 69, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 87, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 86, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 85, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 103, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 102, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 101, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 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: 60, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 59, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 58, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 56, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 55, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 54, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 50, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 49, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 43, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 42, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 41, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 40, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 38, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 37, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 36, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 35, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 32, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 31, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 30, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 184, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 183, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 182, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 166, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 165, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 164, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 161, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 160, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 159, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 157, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 156, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 155, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 154, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 149, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 148, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 147, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 146, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 145, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 28, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 27, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 26, chain1: 0, <---> nucl2: 252, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 252 nucl1: 25, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 24, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 23, chain1: 0, <---> nucl2: 255, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 255 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 257.000000 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/SAM200-456-012d9a00/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAM200-456-012d9a00/inputs/seq.fa: 1 curr_seq: _AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA 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 257 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: 1290 n_atoms_counter: 1290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((....))))).....((((((.(((..((((.((((.....(((..(((.(((........((............))(((....)))(((((.(((....)))))))).....))))))..))))))).)))).)))(((((....((((.(((..(((..............((((....))))...........((((....))))....)))..)))))))....))))).........))))))._ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 70, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 69, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 87, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 86, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 85, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 103, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 102, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 101, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 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: 60, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 59, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 58, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 56, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 55, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 54, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 50, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 49, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 43, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 42, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 41, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 40, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 38, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 37, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 36, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 35, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 32, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 31, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 30, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 184, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 183, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 182, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 166, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 165, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 164, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 161, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 160, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 159, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 157, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 156, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 155, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 154, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 149, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 148, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 147, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 146, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 145, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 28, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 27, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 26, chain1: 0, <---> nucl2: 252, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 252 nucl1: 25, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 24, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 23, chain1: 0, <---> nucl2: 255, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 255 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 257.000000 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/SAM200-456-012d9a00/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAM200-456-012d9a00/inputs/seq.fa: 1 curr_seq: _AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA 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 257 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: 1290 n_atoms_counter: 1290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((....))))).....((((((.(((..((((.((((.....(((..(((.(((........((............))(((....)))(((((.(((....)))))))).....))))))..))))))).)))).)))(((((....((((.(((..(((..............((((....))))...........((((....))))....)))..)))))))....))))).........))))))._ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 70, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 69, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 87, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 86, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 85, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 103, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 102, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 101, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 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: 60, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 59, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 58, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 56, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 55, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 54, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 50, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 49, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 43, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 42, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 41, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 40, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 38, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 37, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 36, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 35, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 32, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 31, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 30, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 184, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 183, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 182, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 166, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 165, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 164, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 161, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 160, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 159, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 157, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 156, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 155, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 154, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 149, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 148, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 147, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 146, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 145, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 28, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 27, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 26, chain1: 0, <---> nucl2: 252, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 252 nucl1: 25, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 24, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 23, chain1: 0, <---> nucl2: 255, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 255 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 257.000000 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/SAM200-456-012d9a00/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAM200-456-012d9a00/inputs/seq.fa: 1 curr_seq: _AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA 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 257 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: 1290 n_atoms_counter: 1290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((....))))).....((((((.(((..((((.((((.....(((..(((.(((........((............))(((....)))(((((.(((....)))))))).....))))))..))))))).)))).)))(((((....((((.(((..(((..............((((....))))...........((((....))))....)))..)))))))....))))).........))))))._ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 70, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 69, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 87, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 86, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 85, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 103, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 102, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 101, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 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: 60, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 59, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 58, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 56, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 55, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 54, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 50, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 49, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 43, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 42, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 41, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 40, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 38, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 37, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 36, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 35, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 32, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 31, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 30, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 184, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 183, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 182, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 166, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 165, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 164, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 161, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 160, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 159, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 157, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 156, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 155, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 154, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 149, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 148, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 147, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 146, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 145, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 28, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 27, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 26, chain1: 0, <---> nucl2: 252, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 252 nucl1: 25, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 24, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 23, chain1: 0, <---> nucl2: 255, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 255 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 257.000000 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/SAM200-456-012d9a00/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAM200-456-012d9a00/inputs/seq.fa: 1 curr_seq: _AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA 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 257 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: 1290 n_atoms_counter: 1290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((....))))).....((((((.(((..((((.((((.....(((..(((.(((........((............))(((....)))(((((.(((....)))))))).....))))))..))))))).)))).)))(((((....((((.(((..(((..............((((....))))...........((((....))))....)))..)))))))....))))).........))))))._ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 70, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 69, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 87, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 86, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 85, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 103, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 102, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 101, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 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: 60, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 59, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 58, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 56, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 55, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 54, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 50, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 49, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 43, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 42, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 41, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 40, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 38, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 37, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 36, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 35, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 32, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 31, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 30, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 184, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 183, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 182, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 166, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 165, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 164, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 161, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 160, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 159, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 157, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 156, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 155, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 154, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 149, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 148, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 147, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 146, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 145, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 28, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 27, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 26, chain1: 0, <---> nucl2: 252, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 252 nucl1: 25, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 24, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 23, chain1: 0, <---> nucl2: 255, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 255 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 257.000000 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/SAM200-456-012d9a00/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAM200-456-012d9a00/inputs/seq.fa: 1 curr_seq: _AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA 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 257 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: 1290 n_atoms_counter: 1290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((....))))).....((((((.(((..((((.((((.....(((..(((.(((........((............))(((....)))(((((.(((....)))))))).....))))))..))))))).)))).)))(((((....((((.(((..(((..............((((....))))...........((((....))))....)))..)))))))....))))).........))))))._ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 70, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 69, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 87, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 86, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 85, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 103, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 102, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 101, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 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: 60, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 59, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 58, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 56, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 55, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 54, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 50, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 49, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 43, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 42, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 41, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 40, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 38, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 37, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 36, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 35, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 32, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 31, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 30, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 184, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 183, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 182, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 166, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 165, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 164, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 161, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 160, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 159, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 157, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 156, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 155, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 154, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 149, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 148, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 147, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 146, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 145, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 28, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 27, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 26, chain1: 0, <---> nucl2: 252, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 252 nucl1: 25, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 24, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 23, chain1: 0, <---> nucl2: 255, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 255 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 257.000000 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/SAM200-456-012d9a00/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAM200-456-012d9a00/inputs/seq.fa: 1 curr_seq: _AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA 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 257 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: 1290 n_atoms_counter: 1290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((....))))).....((((((.(((..((((.((((.....(((..(((.(((........((............))(((....)))(((((.(((....)))))))).....))))))..))))))).)))).)))(((((....((((.(((..(((..............((((....))))...........((((....))))....)))..)))))))....))))).........))))))._ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 70, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 69, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 87, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 86, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 85, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 103, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 102, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 101, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 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: 60, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 59, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 58, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 56, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 55, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 54, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 50, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 49, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 43, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 42, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 41, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 40, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 38, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 37, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 36, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 35, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 32, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 31, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 30, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 184, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 183, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 182, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 166, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 165, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 164, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 161, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 160, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 159, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 157, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 156, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 155, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 154, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 149, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 148, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 147, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 146, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 145, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 28, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 27, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 26, chain1: 0, <---> nucl2: 252, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 252 nucl1: 25, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 24, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 23, chain1: 0, <---> nucl2: 255, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 255 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 257.000000 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/SAM200-456-012d9a00/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SAM200-456-012d9a00/inputs/seq.fa: 1 curr_seq: _AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUCAGGGACACUCGUCUCCACACCUCCUACCUCAAAGUCCUACGCACCUACCCUUCACGUCUCUCCAAAGCAACUGAAUUAAAGCGCCUACUGGCCUUGGCGGCGCAGGUCCCAAGAUUUUGACUGAUUGGUUGUACGACUAGAGUUGCUGGAGUUCAAGUAUUUUCAUUUUAACUAUUCAACUGAAAGCAGUGCGUUACAACAGAACACGGGUUCCAAAGAAUUUACUGAGAAGAAGCAAAGUAAUACUUGGGAGA 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 257 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: 1290 n_atoms_counter: 1290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....(((((....))))).....((((((.(((..((((.((((.....(((..(((.(((........((............))(((....)))(((((.(((....)))))))).....))))))..))))))).)))).)))(((((....((((.(((..(((..............((((....))))...........((((....))))....)))..)))))))....))))).........))))))._ nucl1: 8, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 7, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 6, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 5, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 4, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 70, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 69, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 87, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 86, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 85, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 103, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 102, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 101, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 99, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 111 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: 60, chain1: 0, <---> nucl2: 121, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 121 nucl1: 59, chain1: 0, <---> nucl2: 122, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 122 nucl1: 58, chain1: 0, <---> nucl2: 123, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 123 nucl1: 56, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 55, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 54, chain1: 0, <---> nucl2: 126, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 126 nucl1: 51, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 50, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 49, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 43, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 42, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 41, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 40, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 38, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 37, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 36, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 35, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 32, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 31, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 30, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 184, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 183, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 182, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 182, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 207, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 206, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 206, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 205, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 204, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 166, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 165, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 164, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 161, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 160, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 159, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 157, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 156, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 155, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 154, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 149, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 149, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 148, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 148, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 147, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 146, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 145, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 240 nucl1: 28, chain1: 0, <---> nucl2: 250, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 250 nucl1: 27, chain1: 0, <---> nucl2: 251, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 251 nucl1: 26, chain1: 0, <---> nucl2: 252, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 252 nucl1: 25, chain1: 0, <---> nucl2: 253, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 253 nucl1: 24, chain1: 0, <---> nucl2: 254, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 254 nucl1: 23, chain1: 0, <---> nucl2: 255, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 255 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 257.000000 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: 10367.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10367.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.383032 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.000 local terms energy: -1000.178656 where: bonds (distance) C4'-P energy: -249.696 bonds (distance) P-C4' energy: -230.820 flat angles C4'-P-C4' energy: -188.696 flat angles P-C4'-P energy: -215.848 tors. eta vs tors. theta energy: -115.119 Dist. restrs. and SS energy: 11400.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 10367.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10367.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.383032 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.000 local terms energy: -1000.178656 where: bonds (distance) C4'-P energy: -249.696 bonds (distance) P-C4' energy: -230.820 flat angles C4'-P-C4' energy: -188.696 flat angles P-C4'-P energy: -215.848 tors. eta vs tors. theta energy: -115.119 Dist. restrs. and SS energy: 11400.105 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 10367.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10367.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.383032 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.000 local terms energy: -1000.178656 where: bonds (distance) C4'-P energy: -249.696 bonds (distance) P-C4' energy: -230.820 flat angles C4'-P-C4' energy: -188.696 flat angles P-C4'-P energy: -215.848 tors. eta vs tors. theta energy: -115.119 Dist. restrs. and SS energy: 11400.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 10367.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10367.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.383032 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.000 local terms energy: -1000.178656 where: bonds (distance) C4'-P energy: -249.696 bonds (distance) P-C4' energy: -230.820 flat angles C4'-P-C4' energy: -188.696 flat angles P-C4'-P energy: -215.848 tors. eta vs tors. theta energy: -115.119 Dist. restrs. and SS energy: 11400.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 10367.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10367.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.383032 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.000 local terms energy: -1000.178656 where: bonds (distance) C4'-P energy: -249.696 bonds (distance) P-C4' energy: -230.820 flat angles C4'-P-C4' energy: -188.696 flat angles P-C4'-P energy: -215.848 tors. eta vs tors. theta energy: -115.119 Dist. restrs. and SS energy: 11400.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 10367.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10367.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.383032 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.000 local terms energy: -1000.178656 where: bonds (distance) C4'-P energy: -249.696 bonds (distance) P-C4' energy: -230.820 flat angles C4'-P-C4' energy: -188.696 flat angles P-C4'-P energy: -215.848 tors. eta vs tors. theta energy: -115.119 Dist. restrs. and SS energy: 11400.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 10367.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10367.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.383032 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.000 local terms energy: -1000.178656 where: bonds (distance) C4'-P energy: -249.696 bonds (distance) P-C4' energy: -230.820 flat angles C4'-P-C4' energy: -188.696 flat angles P-C4'-P energy: -215.848 tors. eta vs tors. theta energy: -115.119 Dist. restrs. and SS energy: 11400.105 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 10367.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10367.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.383032 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.000 local terms energy: -1000.178656 where: bonds (distance) C4'-P energy: -249.696 bonds (distance) P-C4' energy: -230.820 flat angles C4'-P-C4' energy: -188.696 flat angles P-C4'-P energy: -215.848 tors. eta vs tors. theta energy: -115.119 Dist. restrs. and SS energy: 11400.105 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 10367.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10367.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.383032 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.000 local terms energy: -1000.178656 where: bonds (distance) C4'-P energy: -249.696 bonds (distance) P-C4' energy: -230.820 flat angles C4'-P-C4' energy: -188.696 flat angles P-C4'-P energy: -215.848 tors. eta vs tors. theta energy: -115.119 Dist. restrs. and SS energy: 11400.105 (S_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: 10367.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10367.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.383032 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.000 local terms energy: -1000.178656 where: bonds (distance) C4'-P energy: -249.696 bonds (distance) P-C4' energy: -230.820 flat angles C4'-P-C4' energy: -188.696 flat angles P-C4'-P energy: -215.848 tors. eta vs tors. theta energy: -115.119 Dist. restrs. and SS energy: 11400.105 (S_DIST_RNA) chem. 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: -929.559357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.559357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.006168 (E_RNA) where: Base-Base interactions energy: -834.246 where: short stacking energy: -432.484 Base-Backbone interact. energy: -0.603 local terms energy: -597.156924 where: bonds (distance) C4'-P energy: -147.030 bonds (distance) P-C4' energy: -149.880 flat angles C4'-P-C4' energy: -119.375 flat angles P-C4'-P energy: -71.772 tors. eta vs tors. theta energy: -109.099 Dist. restrs. and SS energy: 502.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -914.179996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.179996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.091928 (E_RNA) where: Base-Base interactions energy: -757.688 where: short stacking energy: -394.144 Base-Backbone interact. energy: -0.610 local terms energy: -552.793966 where: bonds (distance) C4'-P energy: -151.916 bonds (distance) P-C4' energy: -145.830 flat angles C4'-P-C4' energy: -107.279 flat angles P-C4'-P energy: -50.491 tors. eta vs tors. theta energy: -97.278 Dist. restrs. and SS energy: 396.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -1075.766061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.766061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.480722 (E_RNA) where: Base-Base interactions energy: -806.686 where: short stacking energy: -392.823 Base-Backbone interact. energy: 2.764 local terms energy: -538.559061 where: bonds (distance) C4'-P energy: -151.685 bonds (distance) P-C4' energy: -156.660 flat angles C4'-P-C4' energy: -103.367 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -76.835 Dist. restrs. and SS energy: 266.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1068.463246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.463246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.160697 (E_RNA) where: Base-Base interactions energy: -786.441 where: short stacking energy: -390.208 Base-Backbone interact. energy: 1.084 local terms energy: -539.804468 where: bonds (distance) C4'-P energy: -138.942 bonds (distance) P-C4' energy: -133.211 flat angles C4'-P-C4' energy: -108.541 flat angles P-C4'-P energy: -51.629 tors. eta vs tors. theta energy: -107.482 Dist. restrs. and SS energy: 256.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -971.343145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.343145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.356157 (E_RNA) where: Base-Base interactions energy: -716.895 where: short stacking energy: -338.801 Base-Backbone interact. energy: 0.554 local terms energy: -478.014963 where: bonds (distance) C4'-P energy: -127.833 bonds (distance) P-C4' energy: -134.638 flat angles C4'-P-C4' energy: -75.929 flat angles P-C4'-P energy: -51.271 tors. eta vs tors. theta energy: -88.345 Dist. restrs. and SS energy: 223.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -969.624111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.624111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.216870 (E_RNA) where: Base-Base interactions energy: -652.898 where: short stacking energy: -347.205 Base-Backbone interact. energy: -0.905 local terms energy: -542.413420 where: bonds (distance) C4'-P energy: -131.583 bonds (distance) P-C4' energy: -148.264 flat angles C4'-P-C4' energy: -109.614 flat angles P-C4'-P energy: -65.195 tors. eta vs tors. theta energy: -87.757 Dist. restrs. and SS energy: 226.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -943.162515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.162515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.556025 (E_RNA) where: Base-Base interactions energy: -667.761 where: short stacking energy: -321.600 Base-Backbone interact. energy: -0.404 local terms energy: -475.391222 where: bonds (distance) C4'-P energy: -129.926 bonds (distance) P-C4' energy: -120.649 flat angles C4'-P-C4' energy: -96.272 flat angles P-C4'-P energy: -54.709 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: 200.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -932.707498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.707498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.148804 (E_RNA) where: Base-Base interactions energy: -693.191 where: short stacking energy: -318.729 Base-Backbone interact. energy: -1.870 local terms energy: -471.088468 where: bonds (distance) C4'-P energy: -123.519 bonds (distance) P-C4' energy: -116.912 flat angles C4'-P-C4' energy: -115.895 flat angles P-C4'-P energy: -49.955 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: 233.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -839.785164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.785164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.738044 (E_RNA) where: Base-Base interactions energy: -559.361 where: short stacking energy: -275.393 Base-Backbone interact. energy: 1.105 local terms energy: -488.482447 where: bonds (distance) C4'-P energy: -135.255 bonds (distance) P-C4' energy: -158.007 flat angles C4'-P-C4' energy: -96.780 flat angles P-C4'-P energy: -48.761 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 206.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -795.194487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.194487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.527936 (E_RNA) where: Base-Base interactions energy: -498.369 where: short stacking energy: -212.714 Base-Backbone interact. energy: -2.206 local terms energy: -464.952982 where: bonds (distance) C4'-P energy: -127.677 bonds (distance) P-C4' energy: -147.651 flat angles C4'-P-C4' energy: -107.982 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 170.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1582.974938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.974938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.476736 (E_RNA) where: Base-Base interactions energy: -1086.617 where: short stacking energy: -495.382 Base-Backbone interact. energy: -1.601 local terms energy: -628.258953 where: bonds (distance) C4'-P energy: -152.052 bonds (distance) P-C4' energy: -159.926 flat angles C4'-P-C4' energy: -129.962 flat angles P-C4'-P energy: -73.890 tors. eta vs tors. theta energy: -112.428 Dist. restrs. and SS energy: 133.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1567.138220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.138220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.855565 (E_RNA) where: Base-Base interactions energy: -1060.032 where: short stacking energy: -459.663 Base-Backbone interact. energy: 3.189 local terms energy: -640.012398 where: bonds (distance) C4'-P energy: -150.532 bonds (distance) P-C4' energy: -173.917 flat angles C4'-P-C4' energy: -133.428 flat angles P-C4'-P energy: -70.225 tors. eta vs tors. theta energy: -111.910 Dist. restrs. and SS energy: 129.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1355.728773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.728773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.294185 (E_RNA) where: Base-Base interactions energy: -861.279 where: short stacking energy: -424.913 Base-Backbone interact. energy: -4.032 local terms energy: -625.983278 where: bonds (distance) C4'-P energy: -144.775 bonds (distance) P-C4' energy: -153.885 flat angles C4'-P-C4' energy: -149.201 flat angles P-C4'-P energy: -69.668 tors. eta vs tors. theta energy: -108.454 Dist. restrs. and SS energy: 135.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1575.509899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.509899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.717384 (E_RNA) where: Base-Base interactions energy: -1060.591 where: short stacking energy: -505.796 Base-Backbone interact. energy: -0.753 local terms energy: -609.373523 where: bonds (distance) C4'-P energy: -139.010 bonds (distance) P-C4' energy: -148.341 flat angles C4'-P-C4' energy: -129.182 flat angles P-C4'-P energy: -73.611 tors. eta vs tors. theta energy: -119.230 Dist. restrs. and SS energy: 95.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1356.914273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.914273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.569201 (E_RNA) where: Base-Base interactions energy: -861.068 where: short stacking energy: -361.213 Base-Backbone interact. energy: -1.110 local terms energy: -578.391291 where: bonds (distance) C4'-P energy: -133.185 bonds (distance) P-C4' energy: -135.242 flat angles C4'-P-C4' energy: -131.891 flat angles P-C4'-P energy: -82.065 tors. eta vs tors. theta energy: -96.008 Dist. restrs. and SS energy: 83.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1481.837409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.837409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.071774 (E_RNA) where: Base-Base interactions energy: -1021.443 where: short stacking energy: -447.102 Base-Backbone interact. energy: 0.397 local terms energy: -556.025598 where: bonds (distance) C4'-P energy: -135.886 bonds (distance) P-C4' energy: -147.372 flat angles C4'-P-C4' energy: -107.441 flat angles P-C4'-P energy: -60.363 tors. eta vs tors. theta energy: -104.962 Dist. restrs. and SS energy: 95.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1298.233745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.233745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.793323 (E_RNA) where: Base-Base interactions energy: -814.444 where: short stacking energy: -382.691 Base-Backbone interact. energy: -1.303 local terms energy: -551.045639 where: bonds (distance) C4'-P energy: -130.247 bonds (distance) P-C4' energy: -150.471 flat angles C4'-P-C4' energy: -121.156 flat angles P-C4'-P energy: -65.203 tors. eta vs tors. theta energy: -83.968 Dist. restrs. and SS energy: 68.560 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1257.202451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.202451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.164027 (E_RNA) where: Base-Base interactions energy: -810.716 where: short stacking energy: -351.568 Base-Backbone interact. energy: -0.594 local terms energy: -525.854612 where: bonds (distance) C4'-P energy: -125.507 bonds (distance) P-C4' energy: -131.531 flat angles C4'-P-C4' energy: -122.384 flat angles P-C4'-P energy: -75.243 tors. eta vs tors. theta energy: -71.189 Dist. restrs. and SS energy: 79.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -1140.627872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.627872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.063942 (E_RNA) where: Base-Base interactions energy: -731.508 where: short stacking energy: -303.862 Base-Backbone interact. energy: 1.405 local terms energy: -482.960435 where: bonds (distance) C4'-P energy: -133.637 bonds (distance) P-C4' energy: -115.405 flat angles C4'-P-C4' energy: -116.794 flat angles P-C4'-P energy: -55.273 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: 72.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1050.084169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.084169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.927584 (E_RNA) where: Base-Base interactions energy: -659.175 where: short stacking energy: -275.898 Base-Backbone interact. energy: -2.300 local terms energy: -461.452698 where: bonds (distance) C4'-P energy: -123.654 bonds (distance) P-C4' energy: -119.556 flat angles C4'-P-C4' energy: -109.090 flat angles P-C4'-P energy: -58.141 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 72.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1822.357758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.357758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.616740 (E_RNA) where: Base-Base interactions energy: -1235.290 where: short stacking energy: -562.749 Base-Backbone interact. energy: 0.105 local terms energy: -667.431828 where: bonds (distance) C4'-P energy: -149.950 bonds (distance) P-C4' energy: -163.980 flat angles C4'-P-C4' energy: -145.337 flat angles P-C4'-P energy: -65.258 tors. eta vs tors. theta energy: -142.908 Dist. restrs. and SS energy: 80.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1784.482877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.482877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.274996 (E_RNA) where: Base-Base interactions energy: -1177.473 where: short stacking energy: -515.275 Base-Backbone interact. energy: -1.933 local terms energy: -677.868739 where: bonds (distance) C4'-P energy: -154.370 bonds (distance) P-C4' energy: -169.630 flat angles C4'-P-C4' energy: -143.343 flat angles P-C4'-P energy: -76.309 tors. eta vs tors. theta energy: -134.216 Dist. restrs. and SS energy: 72.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1787.745627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.745627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.272897 (E_RNA) where: Base-Base interactions energy: -1182.937 where: short stacking energy: -517.492 Base-Backbone interact. energy: -3.907 local terms energy: -682.428210 where: bonds (distance) C4'-P energy: -155.354 bonds (distance) P-C4' energy: -152.375 flat angles C4'-P-C4' energy: -153.809 flat angles P-C4'-P energy: -84.939 tors. eta vs tors. theta energy: -135.952 Dist. restrs. and SS energy: 81.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1447.210473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.210473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.464687 (E_RNA) where: Base-Base interactions energy: -932.390 where: short stacking energy: -383.715 Base-Backbone interact. energy: -2.283 local terms energy: -613.791988 where: bonds (distance) C4'-P energy: -140.696 bonds (distance) P-C4' energy: -163.533 flat angles C4'-P-C4' energy: -134.887 flat angles P-C4'-P energy: -84.095 tors. eta vs tors. theta energy: -90.581 Dist. restrs. and SS energy: 101.254 (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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1690.968768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.968768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.755302 (E_RNA) where: Base-Base interactions energy: -1112.037 where: short stacking energy: -468.825 Base-Backbone interact. energy: -2.428 local terms energy: -637.289749 where: bonds (distance) C4'-P energy: -132.363 bonds (distance) P-C4' energy: -147.407 flat angles C4'-P-C4' energy: -136.805 flat angles P-C4'-P energy: -97.083 tors. eta vs tors. theta energy: -123.632 Dist. restrs. and SS energy: 60.787 (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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1472.629339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.629339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.082439 (E_RNA) where: Base-Base interactions energy: -970.550 where: short stacking energy: -411.688 Base-Backbone interact. energy: 1.385 local terms energy: -560.917570 where: bonds (distance) C4'-P energy: -136.296 bonds (distance) P-C4' energy: -156.958 flat angles C4'-P-C4' energy: -122.408 flat angles P-C4'-P energy: -68.505 tors. eta vs tors. theta energy: -76.751 Dist. restrs. and SS energy: 57.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1479.658262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.658262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.769358 (E_RNA) where: Base-Base interactions energy: -948.594 where: short stacking energy: -413.755 Base-Backbone interact. energy: 6.624 local terms energy: -576.798748 where: bonds (distance) C4'-P energy: -139.987 bonds (distance) P-C4' energy: -139.511 flat angles C4'-P-C4' energy: -126.134 flat angles P-C4'-P energy: -84.106 tors. eta vs tors. theta energy: -87.061 Dist. restrs. and SS energy: 39.111 (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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1367.318580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.318580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.424113 (E_RNA) where: Base-Base interactions energy: -838.580 where: short stacking energy: -307.593 Base-Backbone interact. energy: 3.058 local terms energy: -569.902451 where: bonds (distance) C4'-P energy: -122.348 bonds (distance) P-C4' energy: -136.107 flat angles C4'-P-C4' energy: -146.743 flat angles P-C4'-P energy: -92.837 tors. eta vs tors. theta energy: -71.868 Dist. restrs. and SS energy: 38.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1401.360841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.360841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.310777 (E_RNA) where: Base-Base interactions energy: -935.020 where: short stacking energy: -374.337 Base-Backbone interact. energy: -3.845 local terms energy: -500.446135 where: bonds (distance) C4'-P energy: -115.651 bonds (distance) P-C4' energy: -116.899 flat angles C4'-P-C4' energy: -109.987 flat angles P-C4'-P energy: -80.336 tors. eta vs tors. theta energy: -77.573 Dist. restrs. and SS energy: 37.950 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1212.564871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.564871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.601967 (E_RNA) where: Base-Base interactions energy: -755.302 where: short stacking energy: -339.051 Base-Backbone interact. energy: -0.449 local terms energy: -515.851740 where: bonds (distance) C4'-P energy: -135.661 bonds (distance) P-C4' energy: -157.690 flat angles C4'-P-C4' energy: -111.889 flat angles P-C4'-P energy: -49.515 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 59.037 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1973.606989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.606989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.477914 (E_RNA) where: Base-Base interactions energy: -1321.078 where: short stacking energy: -577.204 Base-Backbone interact. energy: -1.375 local terms energy: -703.025523 where: bonds (distance) C4'-P energy: -150.152 bonds (distance) P-C4' energy: -168.028 flat angles C4'-P-C4' energy: -142.223 flat angles P-C4'-P energy: -94.722 tors. eta vs tors. theta energy: -147.900 Dist. restrs. and SS energy: 51.871 (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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1994.015766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.015766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.612799 (E_RNA) where: Base-Base interactions energy: -1324.534 where: short stacking energy: -561.162 Base-Backbone interact. energy: -0.584 local terms energy: -725.495110 where: bonds (distance) C4'-P energy: -165.214 bonds (distance) P-C4' energy: -141.042 flat angles C4'-P-C4' energy: -167.498 flat angles P-C4'-P energy: -100.031 tors. eta vs tors. theta energy: -151.711 Dist. restrs. and SS energy: 56.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1767.799300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.799300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.507993 (E_RNA) where: Base-Base interactions energy: -1196.004 where: short stacking energy: -527.150 Base-Backbone interact. energy: -2.283 local terms energy: -639.220295 where: bonds (distance) C4'-P energy: -154.177 bonds (distance) P-C4' energy: -145.315 flat angles C4'-P-C4' energy: -140.981 flat angles P-C4'-P energy: -77.843 tors. eta vs tors. theta energy: -120.905 Dist. restrs. and SS energy: 69.709 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1828.087407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.087407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.772227 (E_RNA) where: Base-Base interactions energy: -1187.608 where: short stacking energy: -502.856 Base-Backbone interact. energy: -0.655 local terms energy: -677.509582 where: bonds (distance) C4'-P energy: -164.798 bonds (distance) P-C4' energy: -145.101 flat angles C4'-P-C4' energy: -142.411 flat angles P-C4'-P energy: -96.843 tors. eta vs tors. theta energy: -128.357 Dist. restrs. and SS energy: 37.685 (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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1529.651391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.651391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.884193 (E_RNA) where: Base-Base interactions energy: -1057.263 where: short stacking energy: -421.931 Base-Backbone interact. energy: -2.975 local terms energy: -537.646426 where: bonds (distance) C4'-P energy: -145.813 bonds (distance) P-C4' energy: -124.899 flat angles C4'-P-C4' energy: -137.375 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -89.774 Dist. restrs. and SS energy: 68.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1545.778548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.778548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.897333 (E_RNA) where: Base-Base interactions energy: -1005.772 where: short stacking energy: -424.177 Base-Backbone interact. energy: 5.672 local terms energy: -586.797215 where: bonds (distance) C4'-P energy: -151.642 bonds (distance) P-C4' energy: -129.937 flat angles C4'-P-C4' energy: -137.482 flat angles P-C4'-P energy: -78.340 tors. eta vs tors. theta energy: -89.397 Dist. restrs. and SS energy: 41.119 (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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1447.406079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.406079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.820964 (E_RNA) where: Base-Base interactions energy: -931.328 where: short stacking energy: -402.146 Base-Backbone interact. energy: 1.251 local terms energy: -566.743996 where: bonds (distance) C4'-P energy: -137.494 bonds (distance) P-C4' energy: -145.005 flat angles C4'-P-C4' energy: -128.386 flat angles P-C4'-P energy: -66.855 tors. eta vs tors. theta energy: -89.004 Dist. restrs. and SS energy: 49.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1397.871862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.871862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.442228 (E_RNA) where: Base-Base interactions energy: -925.599 where: short stacking energy: -397.503 Base-Backbone interact. energy: 4.401 local terms energy: -509.244550 where: bonds (distance) C4'-P energy: -111.150 bonds (distance) P-C4' energy: -137.895 flat angles C4'-P-C4' energy: -118.763 flat angles P-C4'-P energy: -59.314 tors. eta vs tors. theta energy: -82.122 Dist. restrs. and SS energy: 32.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1373.566503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.566503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.625232 (E_RNA) where: Base-Base interactions energy: -892.202 where: short stacking energy: -365.079 Base-Backbone interact. energy: 0.011 local terms energy: -509.434338 where: bonds (distance) C4'-P energy: -128.575 bonds (distance) P-C4' energy: -128.782 flat angles C4'-P-C4' energy: -107.218 flat angles P-C4'-P energy: -72.219 tors. eta vs tors. theta energy: -72.640 Dist. restrs. and SS energy: 28.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1296.383107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.383107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.266998 (E_RNA) where: Base-Base interactions energy: -849.744 where: short stacking energy: -314.636 Base-Backbone interact. energy: 1.052 local terms energy: -488.574476 where: bonds (distance) C4'-P energy: -106.169 bonds (distance) P-C4' energy: -142.886 flat angles C4'-P-C4' energy: -115.301 flat angles P-C4'-P energy: -66.382 tors. eta vs tors. theta energy: -57.838 Dist. restrs. and SS energy: 40.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -2126.019017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.019017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.001654 (E_RNA) where: Base-Base interactions energy: -1412.113 where: short stacking energy: -592.669 Base-Backbone interact. energy: -0.248 local terms energy: -745.640325 where: bonds (distance) C4'-P energy: -170.275 bonds (distance) P-C4' energy: -161.147 flat angles C4'-P-C4' energy: -154.398 flat angles P-C4'-P energy: -102.398 tors. eta vs tors. theta energy: -157.423 Dist. restrs. and SS energy: 31.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1935.956152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.956152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.030057 (E_RNA) where: Base-Base interactions energy: -1295.646 where: short stacking energy: -541.711 Base-Backbone interact. energy: -0.291 local terms energy: -691.092288 where: bonds (distance) C4'-P energy: -164.424 bonds (distance) P-C4' energy: -145.628 flat angles C4'-P-C4' energy: -150.460 flat angles P-C4'-P energy: -92.161 tors. eta vs tors. theta energy: -138.420 Dist. restrs. and SS energy: 51.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1924.558025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.558025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.340152 (E_RNA) where: Base-Base interactions energy: -1312.971 where: short stacking energy: -518.565 Base-Backbone interact. energy: -2.330 local terms energy: -653.039562 where: bonds (distance) C4'-P energy: -138.856 bonds (distance) P-C4' energy: -162.598 flat angles C4'-P-C4' energy: -141.418 flat angles P-C4'-P energy: -80.967 tors. eta vs tors. theta energy: -129.200 Dist. restrs. and SS energy: 43.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1784.114945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.114945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.890801 (E_RNA) where: Base-Base interactions energy: -1146.133 where: short stacking energy: -503.226 Base-Backbone interact. energy: -2.345 local terms energy: -687.413236 where: bonds (distance) C4'-P energy: -147.158 bonds (distance) P-C4' energy: -155.829 flat angles C4'-P-C4' energy: -146.555 flat angles P-C4'-P energy: -88.231 tors. eta vs tors. theta energy: -149.640 Dist. restrs. and SS energy: 51.776 (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: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1672.301828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.301828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.905778 (E_RNA) where: Base-Base interactions energy: -1113.175 where: short stacking energy: -445.653 Base-Backbone interact. energy: 3.514 local terms energy: -581.244770 where: bonds (distance) C4'-P energy: -135.583 bonds (distance) P-C4' energy: -138.967 flat angles C4'-P-C4' energy: -132.892 flat angles P-C4'-P energy: -78.989 tors. eta vs tors. theta energy: -94.814 Dist. restrs. and SS energy: 18.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1477.796811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.796811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.927244 (E_RNA) where: Base-Base interactions energy: -950.824 where: short stacking energy: -397.063 Base-Backbone interact. energy: 1.370 local terms energy: -580.473109 where: bonds (distance) C4'-P energy: -128.498 bonds (distance) P-C4' energy: -149.273 flat angles C4'-P-C4' energy: -138.431 flat angles P-C4'-P energy: -83.743 tors. eta vs tors. theta energy: -80.529 Dist. restrs. and SS energy: 52.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1546.957649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.957649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.251735 (E_RNA) where: Base-Base interactions energy: -1013.377 where: short stacking energy: -428.734 Base-Backbone interact. energy: 0.391 local terms energy: -567.265862 where: bonds (distance) C4'-P energy: -132.227 bonds (distance) P-C4' energy: -144.821 flat angles C4'-P-C4' energy: -128.578 flat angles P-C4'-P energy: -63.519 tors. eta vs tors. theta energy: -98.121 Dist. restrs. and SS energy: 33.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1365.781464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.781464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.236536 (E_RNA) where: Base-Base interactions energy: -888.866 where: short stacking energy: -389.163 Base-Backbone interact. energy: 1.619 local terms energy: -521.989406 where: bonds (distance) C4'-P energy: -113.592 bonds (distance) P-C4' energy: -131.789 flat angles C4'-P-C4' energy: -120.717 flat angles P-C4'-P energy: -78.407 tors. eta vs tors. theta energy: -77.484 Dist. restrs. and SS energy: 43.455 (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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1478.705416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.705416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.396150 (E_RNA) where: Base-Base interactions energy: -1002.670 where: short stacking energy: -418.211 Base-Backbone interact. energy: 0.061 local terms energy: -519.787385 where: bonds (distance) C4'-P energy: -110.255 bonds (distance) P-C4' energy: -126.006 flat angles C4'-P-C4' energy: -117.432 flat angles P-C4'-P energy: -68.966 tors. eta vs tors. theta energy: -97.128 Dist. restrs. and SS energy: 43.691 (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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1444.781111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.781111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.296097 (E_RNA) where: Base-Base interactions energy: -992.004 where: short stacking energy: -420.233 Base-Backbone interact. energy: -3.245 local terms energy: -488.047178 where: bonds (distance) C4'-P energy: -106.578 bonds (distance) P-C4' energy: -129.775 flat angles C4'-P-C4' energy: -82.231 flat angles P-C4'-P energy: -70.664 tors. eta vs tors. theta energy: -98.798 Dist. restrs. and SS energy: 38.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -2159.320293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.320293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.594402 (E_RNA) where: Base-Base interactions energy: -1483.547 where: short stacking energy: -608.348 Base-Backbone interact. energy: 1.550 local terms energy: -712.596868 where: bonds (distance) C4'-P energy: -158.134 bonds (distance) P-C4' energy: -148.021 flat angles C4'-P-C4' energy: -152.494 flat angles P-C4'-P energy: -99.325 tors. eta vs tors. theta energy: -154.624 Dist. restrs. and SS energy: 35.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -2077.184332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.184332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.422591 (E_RNA) where: Base-Base interactions energy: -1387.800 where: short stacking energy: -562.568 Base-Backbone interact. energy: -1.783 local terms energy: -713.839629 where: bonds (distance) C4'-P energy: -169.513 bonds (distance) P-C4' energy: -152.772 flat angles C4'-P-C4' energy: -146.480 flat angles P-C4'-P energy: -105.527 tors. eta vs tors. theta energy: -139.547 Dist. restrs. and SS energy: 26.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1947.928003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.928003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.902108 (E_RNA) where: Base-Base interactions energy: -1314.671 where: short stacking energy: -565.149 Base-Backbone interact. energy: -1.852 local terms energy: -683.379057 where: bonds (distance) C4'-P energy: -139.980 bonds (distance) P-C4' energy: -151.632 flat angles C4'-P-C4' energy: -161.029 flat angles P-C4'-P energy: -87.163 tors. eta vs tors. theta energy: -143.575 Dist. restrs. and SS energy: 51.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1871.607236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.607236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.513229 (E_RNA) where: Base-Base interactions energy: -1223.276 where: short stacking energy: -499.335 Base-Backbone interact. energy: -2.562 local terms energy: -674.675225 where: bonds (distance) C4'-P energy: -126.005 bonds (distance) P-C4' energy: -157.782 flat angles C4'-P-C4' energy: -168.908 flat angles P-C4'-P energy: -87.032 tors. eta vs tors. theta energy: -134.948 Dist. restrs. and SS energy: 28.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1751.927871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.927871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.015174 (E_RNA) where: Base-Base interactions energy: -1164.310 where: short stacking energy: -483.721 Base-Backbone interact. energy: -3.931 local terms energy: -602.774637 where: bonds (distance) C4'-P energy: -145.173 bonds (distance) P-C4' energy: -160.139 flat angles C4'-P-C4' energy: -133.182 flat angles P-C4'-P energy: -63.013 tors. eta vs tors. theta energy: -101.267 Dist. restrs. and SS energy: 19.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1697.845054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.845054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.723879 (E_RNA) where: Base-Base interactions energy: -1135.726 where: short stacking energy: -474.979 Base-Backbone interact. energy: -1.209 local terms energy: -586.788500 where: bonds (distance) C4'-P energy: -123.896 bonds (distance) P-C4' energy: -135.801 flat angles C4'-P-C4' energy: -134.409 flat angles P-C4'-P energy: -85.089 tors. eta vs tors. theta energy: -107.593 Dist. restrs. and SS energy: 25.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1427.977432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.977432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.524176 (E_RNA) where: Base-Base interactions energy: -931.865 where: short stacking energy: -394.081 Base-Backbone interact. energy: -4.573 local terms energy: -546.086052 where: bonds (distance) C4'-P energy: -145.530 bonds (distance) P-C4' energy: -133.805 flat angles C4'-P-C4' energy: -105.595 flat angles P-C4'-P energy: -83.062 tors. eta vs tors. theta energy: -78.093 Dist. restrs. and SS energy: 54.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1620.402685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.402685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.980253 (E_RNA) where: Base-Base interactions energy: -1084.731 where: short stacking energy: -445.959 Base-Backbone interact. energy: -3.745 local terms energy: -565.504591 where: bonds (distance) C4'-P energy: -123.328 bonds (distance) P-C4' energy: -138.519 flat angles C4'-P-C4' energy: -150.772 flat angles P-C4'-P energy: -64.758 tors. eta vs tors. theta energy: -88.127 Dist. restrs. and SS energy: 33.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1421.503880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.503880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.443553 (E_RNA) where: Base-Base interactions energy: -915.897 where: short stacking energy: -360.323 Base-Backbone interact. energy: 2.066 local terms energy: -537.612934 where: bonds (distance) C4'-P energy: -133.353 bonds (distance) P-C4' energy: -147.928 flat angles C4'-P-C4' energy: -133.858 flat angles P-C4'-P energy: -66.423 tors. eta vs tors. theta energy: -56.051 Dist. restrs. and SS energy: 29.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1495.749157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.749157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.423899 (E_RNA) where: Base-Base interactions energy: -974.701 where: short stacking energy: -416.446 Base-Backbone interact. energy: 3.250 local terms energy: -550.971997 where: bonds (distance) C4'-P energy: -108.953 bonds (distance) P-C4' energy: -121.681 flat angles C4'-P-C4' energy: -144.086 flat angles P-C4'-P energy: -82.432 tors. eta vs tors. theta energy: -93.821 Dist. restrs. and SS energy: 26.675 (S_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: 8 Temperature: 0.900000 Total energy: -2225.267506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.267506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.432890 (E_RNA) where: Base-Base interactions energy: -1506.239 where: short stacking energy: -634.662 Base-Backbone interact. energy: -0.775 local terms energy: -754.418333 where: bonds (distance) C4'-P energy: -164.024 bonds (distance) P-C4' energy: -162.574 flat angles C4'-P-C4' energy: -155.696 flat angles P-C4'-P energy: -99.839 tors. eta vs tors. theta energy: -172.285 Dist. restrs. and SS energy: 36.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -2122.708119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.708119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.276114 (E_RNA) where: Base-Base interactions energy: -1426.841 where: short stacking energy: -598.581 Base-Backbone interact. energy: -2.903 local terms energy: -712.532267 where: bonds (distance) C4'-P energy: -149.655 bonds (distance) P-C4' energy: -165.113 flat angles C4'-P-C4' energy: -163.576 flat angles P-C4'-P energy: -103.198 tors. eta vs tors. theta energy: -130.991 Dist. restrs. and SS energy: 19.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1981.267096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.267096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.941643 (E_RNA) where: Base-Base interactions energy: -1333.040 where: short stacking energy: -558.120 Base-Backbone interact. energy: -1.532 local terms energy: -685.369699 where: bonds (distance) C4'-P energy: -126.307 bonds (distance) P-C4' energy: -170.202 flat angles C4'-P-C4' energy: -149.093 flat angles P-C4'-P energy: -103.107 tors. eta vs tors. theta energy: -136.660 Dist. restrs. and SS energy: 38.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1892.202500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.202500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.479044 (E_RNA) where: Base-Base interactions energy: -1271.507 where: short stacking energy: -505.294 Base-Backbone interact. energy: -2.865 local terms energy: -649.106710 where: bonds (distance) C4'-P energy: -143.294 bonds (distance) P-C4' energy: -140.427 flat angles C4'-P-C4' energy: -140.499 flat angles P-C4'-P energy: -76.742 tors. eta vs tors. theta energy: -148.144 Dist. restrs. and SS energy: 31.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1846.211028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.211028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.202306 (E_RNA) where: Base-Base interactions energy: -1237.124 where: short stacking energy: -479.130 Base-Backbone interact. energy: -2.082 local terms energy: -641.996573 where: bonds (distance) C4'-P energy: -139.708 bonds (distance) P-C4' energy: -134.191 flat angles C4'-P-C4' energy: -153.324 flat angles P-C4'-P energy: -92.805 tors. eta vs tors. theta energy: -121.968 Dist. restrs. and SS energy: 34.991 (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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1796.135521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.135521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.694545 (E_RNA) where: Base-Base interactions energy: -1200.161 where: short stacking energy: -513.875 Base-Backbone interact. energy: 4.912 local terms energy: -622.445622 where: bonds (distance) C4'-P energy: -136.960 bonds (distance) P-C4' energy: -143.449 flat angles C4'-P-C4' energy: -131.006 flat angles P-C4'-P energy: -80.301 tors. eta vs tors. theta energy: -130.729 Dist. restrs. and SS energy: 21.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1748.849742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.849742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.429447 (E_RNA) where: Base-Base interactions energy: -1181.773 where: short stacking energy: -476.742 Base-Backbone interact. energy: 3.196 local terms energy: -596.852627 where: bonds (distance) C4'-P energy: -119.212 bonds (distance) P-C4' energy: -151.933 flat angles C4'-P-C4' energy: -134.777 flat angles P-C4'-P energy: -74.449 tors. eta vs tors. theta energy: -116.481 Dist. restrs. and SS energy: 26.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1465.450872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.450872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.898881 (E_RNA) where: Base-Base interactions energy: -929.862 where: short stacking energy: -401.765 Base-Backbone interact. energy: -1.861 local terms energy: -578.175823 where: bonds (distance) C4'-P energy: -130.813 bonds (distance) P-C4' energy: -145.383 flat angles C4'-P-C4' energy: -121.613 flat angles P-C4'-P energy: -87.914 tors. eta vs tors. theta energy: -92.453 Dist. restrs. and SS energy: 44.448 (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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1623.102655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.102655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.875519 (E_RNA) where: Base-Base interactions energy: -1074.250 where: short stacking energy: -436.992 Base-Backbone interact. energy: 4.041 local terms energy: -573.666136 where: bonds (distance) C4'-P energy: -126.576 bonds (distance) P-C4' energy: -132.563 flat angles C4'-P-C4' energy: -136.357 flat angles P-C4'-P energy: -64.950 tors. eta vs tors. theta energy: -113.219 Dist. restrs. and SS energy: 20.773 (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: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1427.872087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.872087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.087729 (E_RNA) where: Base-Base interactions energy: -963.434 where: short stacking energy: -364.282 Base-Backbone interact. energy: 6.416 local terms energy: -493.069941 where: bonds (distance) C4'-P energy: -111.690 bonds (distance) P-C4' energy: -126.172 flat angles C4'-P-C4' energy: -114.256 flat angles P-C4'-P energy: -77.575 tors. eta vs tors. theta energy: -63.377 Dist. restrs. and SS energy: 22.216 (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: 9 Temperature: 0.900000 Total energy: -2233.335459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.335459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.736649 (E_RNA) where: Base-Base interactions energy: -1477.986 where: short stacking energy: -614.282 Base-Backbone interact. energy: -0.623 local terms energy: -779.127956 where: bonds (distance) C4'-P energy: -157.635 bonds (distance) P-C4' energy: -174.472 flat angles C4'-P-C4' energy: -180.202 flat angles P-C4'-P energy: -101.202 tors. eta vs tors. theta energy: -165.617 Dist. restrs. and SS energy: 24.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -2157.229376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.229376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.628082 (E_RNA) where: Base-Base interactions energy: -1467.439 where: short stacking energy: -606.436 Base-Backbone interact. energy: -4.547 local terms energy: -711.642095 where: bonds (distance) C4'-P energy: -151.536 bonds (distance) P-C4' energy: -167.347 flat angles C4'-P-C4' energy: -148.048 flat angles P-C4'-P energy: -86.541 tors. eta vs tors. theta energy: -158.170 Dist. restrs. and SS energy: 26.399 (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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -2055.690852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.690852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.844585 (E_RNA) where: Base-Base interactions energy: -1398.945 where: short stacking energy: -570.224 Base-Backbone interact. energy: -0.763 local terms energy: -680.136420 where: bonds (distance) C4'-P energy: -140.206 bonds (distance) P-C4' energy: -147.631 flat angles C4'-P-C4' energy: -150.972 flat angles P-C4'-P energy: -85.479 tors. eta vs tors. theta energy: -155.847 Dist. restrs. and SS energy: 24.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -2046.919906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.919906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.489285 (E_RNA) where: Base-Base interactions energy: -1401.089 where: short stacking energy: -557.372 Base-Backbone interact. energy: -1.230 local terms energy: -659.171035 where: bonds (distance) C4'-P energy: -137.291 bonds (distance) P-C4' energy: -148.287 flat angles C4'-P-C4' energy: -136.451 flat angles P-C4'-P energy: -88.985 tors. eta vs tors. theta energy: -148.158 Dist. restrs. and SS energy: 14.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1830.645559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.645559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.222081 (E_RNA) where: Base-Base interactions energy: -1213.023 where: short stacking energy: -494.250 Base-Backbone interact. energy: 0.619 local terms energy: -650.818007 where: bonds (distance) C4'-P energy: -136.766 bonds (distance) P-C4' energy: -156.783 flat angles C4'-P-C4' energy: -148.232 flat angles P-C4'-P energy: -77.039 tors. eta vs tors. theta energy: -131.999 Dist. restrs. and SS energy: 32.577 (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: 9 Temperature: 1.150000 Total energy: -1906.904777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.904777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.106572 (E_RNA) where: Base-Base interactions energy: -1270.636 where: short stacking energy: -540.852 Base-Backbone interact. energy: -3.613 local terms energy: -646.856930 where: bonds (distance) C4'-P energy: -151.316 bonds (distance) P-C4' energy: -148.469 flat angles C4'-P-C4' energy: -138.947 flat angles P-C4'-P energy: -86.949 tors. eta vs tors. theta energy: -121.176 Dist. restrs. and SS energy: 14.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1735.437125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.437125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.712486 (E_RNA) where: Base-Base interactions energy: -1141.798 where: short stacking energy: -479.768 Base-Backbone interact. energy: 0.059 local terms energy: -614.973689 where: bonds (distance) C4'-P energy: -125.636 bonds (distance) P-C4' energy: -151.210 flat angles C4'-P-C4' energy: -137.366 flat angles P-C4'-P energy: -73.741 tors. eta vs tors. theta energy: -127.021 Dist. restrs. and SS energy: 21.275 (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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1765.005458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.005458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.137874 (E_RNA) where: Base-Base interactions energy: -1205.425 where: short stacking energy: -483.424 Base-Backbone interact. energy: -1.142 local terms energy: -570.570659 where: bonds (distance) C4'-P energy: -113.156 bonds (distance) P-C4' energy: -136.204 flat angles C4'-P-C4' energy: -129.959 flat angles P-C4'-P energy: -75.328 tors. eta vs tors. theta energy: -115.923 Dist. restrs. and SS energy: 12.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1426.733429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.733429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.957562 (E_RNA) where: Base-Base interactions energy: -943.226 where: short stacking energy: -401.276 Base-Backbone interact. energy: -4.236 local terms energy: -514.495679 where: bonds (distance) C4'-P energy: -111.836 bonds (distance) P-C4' energy: -123.604 flat angles C4'-P-C4' energy: -119.561 flat angles P-C4'-P energy: -71.751 tors. eta vs tors. theta energy: -87.744 Dist. restrs. and SS energy: 35.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1425.153973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.153973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.777705 (E_RNA) where: Base-Base interactions energy: -952.585 where: short stacking energy: -403.498 Base-Backbone interact. energy: -0.758 local terms energy: -502.434855 where: bonds (distance) C4'-P energy: -108.997 bonds (distance) P-C4' energy: -113.486 flat angles C4'-P-C4' energy: -133.058 flat angles P-C4'-P energy: -67.173 tors. eta vs tors. theta energy: -79.721 Dist. restrs. and SS energy: 30.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -2246.757060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.757060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.548814 (E_RNA) where: Base-Base interactions energy: -1519.573 where: short stacking energy: -634.975 Base-Backbone interact. energy: -4.298 local terms energy: -749.678424 where: bonds (distance) C4'-P energy: -148.688 bonds (distance) P-C4' energy: -159.906 flat angles C4'-P-C4' energy: -171.038 flat angles P-C4'-P energy: -106.889 tors. eta vs tors. theta energy: -163.158 Dist. restrs. and SS energy: 26.792 (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: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -2222.168943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.168943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.618192 (E_RNA) where: Base-Base interactions energy: -1522.565 where: short stacking energy: -611.043 Base-Backbone interact. energy: -0.529 local terms energy: -723.523513 where: bonds (distance) C4'-P energy: -146.435 bonds (distance) P-C4' energy: -156.460 flat angles C4'-P-C4' energy: -158.314 flat angles P-C4'-P energy: -110.272 tors. eta vs tors. theta energy: -152.043 Dist. restrs. and SS energy: 24.449 (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: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -2152.417580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.417580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.472035 (E_RNA) where: Base-Base interactions energy: -1461.511 where: short stacking energy: -587.523 Base-Backbone interact. energy: -4.407 local terms energy: -698.554239 where: bonds (distance) C4'-P energy: -144.979 bonds (distance) P-C4' energy: -152.420 flat angles C4'-P-C4' energy: -148.438 flat angles P-C4'-P energy: -93.298 tors. eta vs tors. theta energy: -159.419 Dist. restrs. and SS energy: 12.054 (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: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -2006.732796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.732796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.661421 (E_RNA) where: Base-Base interactions energy: -1337.968 where: short stacking energy: -555.451 Base-Backbone interact. energy: -2.501 local terms energy: -683.192240 where: bonds (distance) C4'-P energy: -147.174 bonds (distance) P-C4' energy: -143.701 flat angles C4'-P-C4' energy: -151.604 flat angles P-C4'-P energy: -88.816 tors. eta vs tors. theta energy: -151.897 Dist. restrs. and SS energy: 16.929 (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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1972.560792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.560792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.224014 (E_RNA) where: Base-Base interactions energy: -1316.783 where: short stacking energy: -562.465 Base-Backbone interact. energy: -1.107 local terms energy: -673.333822 where: bonds (distance) C4'-P energy: -131.466 bonds (distance) P-C4' energy: -153.424 flat angles C4'-P-C4' energy: -159.404 flat angles P-C4'-P energy: -87.692 tors. eta vs tors. theta energy: -141.347 Dist. restrs. and SS energy: 18.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1731.071905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.071905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.074251 (E_RNA) where: Base-Base interactions energy: -1156.814 where: short stacking energy: -438.397 Base-Backbone interact. energy: -2.349 local terms energy: -611.910743 where: bonds (distance) C4'-P energy: -145.566 bonds (distance) P-C4' energy: -134.258 flat angles C4'-P-C4' energy: -139.652 flat angles P-C4'-P energy: -71.544 tors. eta vs tors. theta energy: -120.889 Dist. restrs. and SS energy: 40.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1824.760804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.760804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.771529 (E_RNA) where: Base-Base interactions energy: -1209.800 where: short stacking energy: -476.927 Base-Backbone interact. energy: -1.291 local terms energy: -627.680539 where: bonds (distance) C4'-P energy: -133.118 bonds (distance) P-C4' energy: -127.608 flat angles C4'-P-C4' energy: -144.081 flat angles P-C4'-P energy: -99.277 tors. eta vs tors. theta energy: -123.596 Dist. restrs. and SS energy: 14.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1649.578823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.578823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.103863 (E_RNA) where: Base-Base interactions energy: -1095.096 where: short stacking energy: -453.769 Base-Backbone interact. energy: 1.705 local terms energy: -580.713444 where: bonds (distance) C4'-P energy: -115.648 bonds (distance) P-C4' energy: -129.853 flat angles C4'-P-C4' energy: -152.247 flat angles P-C4'-P energy: -72.113 tors. eta vs tors. theta energy: -110.852 Dist. restrs. and SS energy: 24.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1512.812481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.812481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.065913 (E_RNA) where: Base-Base interactions energy: -982.868 where: short stacking energy: -411.038 Base-Backbone interact. energy: -2.777 local terms energy: -559.420863 where: bonds (distance) C4'-P energy: -137.810 bonds (distance) P-C4' energy: -140.853 flat angles C4'-P-C4' energy: -126.668 flat angles P-C4'-P energy: -77.058 tors. eta vs tors. theta energy: -77.031 Dist. restrs. and SS energy: 32.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1358.691264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.691264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.721580 (E_RNA) where: Base-Base interactions energy: -900.152 where: short stacking energy: -368.355 Base-Backbone interact. energy: 2.591 local terms energy: -497.160672 where: bonds (distance) C4'-P energy: -115.168 bonds (distance) P-C4' energy: -128.271 flat angles C4'-P-C4' energy: -112.770 flat angles P-C4'-P energy: -69.930 tors. eta vs tors. theta energy: -71.021 Dist. restrs. and SS energy: 36.030 (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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -2254.161693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.161693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.401875 (E_RNA) where: Base-Base interactions energy: -1521.765 where: short stacking energy: -641.544 Base-Backbone interact. energy: -3.608 local terms energy: -744.028649 where: bonds (distance) C4'-P energy: -151.340 bonds (distance) P-C4' energy: -141.389 flat angles C4'-P-C4' energy: -176.704 flat angles P-C4'-P energy: -100.903 tors. eta vs tors. theta energy: -173.693 Dist. restrs. and SS energy: 15.240 (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: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -2252.331975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.331975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.422885 (E_RNA) where: Base-Base interactions energy: -1551.411 where: short stacking energy: -626.905 Base-Backbone interact. energy: -1.824 local terms energy: -719.188490 where: bonds (distance) C4'-P energy: -146.538 bonds (distance) P-C4' energy: -154.003 flat angles C4'-P-C4' energy: -170.871 flat angles P-C4'-P energy: -107.611 tors. eta vs tors. theta energy: -140.166 Dist. restrs. and SS energy: 20.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -2228.790483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.790483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.592095 (E_RNA) where: Base-Base interactions energy: -1483.285 where: short stacking energy: -639.461 Base-Backbone interact. energy: -1.734 local terms energy: -759.572939 where: bonds (distance) C4'-P energy: -161.457 bonds (distance) P-C4' energy: -139.537 flat angles C4'-P-C4' energy: -158.423 flat angles P-C4'-P energy: -102.765 tors. eta vs tors. theta energy: -197.391 Dist. restrs. and SS energy: 15.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -2021.522893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.522893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.495539 (E_RNA) where: Base-Base interactions energy: -1340.335 where: short stacking energy: -582.537 Base-Backbone interact. energy: -1.668 local terms energy: -697.493356 where: bonds (distance) C4'-P energy: -126.004 bonds (distance) P-C4' energy: -158.246 flat angles C4'-P-C4' energy: -148.137 flat angles P-C4'-P energy: -105.442 tors. eta vs tors. theta energy: -159.664 Dist. restrs. and SS energy: 17.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -2003.434226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.434226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.591264 (E_RNA) where: Base-Base interactions energy: -1363.490 where: short stacking energy: -556.984 Base-Backbone interact. energy: -2.878 local terms energy: -644.223606 where: bonds (distance) C4'-P energy: -140.411 bonds (distance) P-C4' energy: -125.247 flat angles C4'-P-C4' energy: -149.032 flat angles P-C4'-P energy: -97.769 tors. eta vs tors. theta energy: -131.764 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1951.194468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.194468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.597385 (E_RNA) where: Base-Base interactions energy: -1293.264 where: short stacking energy: -541.935 Base-Backbone interact. energy: -3.074 local terms energy: -665.259478 where: bonds (distance) C4'-P energy: -129.253 bonds (distance) P-C4' energy: -139.082 flat angles C4'-P-C4' energy: -167.124 flat angles P-C4'-P energy: -85.026 tors. eta vs tors. theta energy: -144.774 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1622.078861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.078861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.695857 (E_RNA) where: Base-Base interactions energy: -1073.864 where: short stacking energy: -440.798 Base-Backbone interact. energy: 1.395 local terms energy: -592.227394 where: bonds (distance) C4'-P energy: -129.662 bonds (distance) P-C4' energy: -151.794 flat angles C4'-P-C4' energy: -135.121 flat angles P-C4'-P energy: -62.418 tors. eta vs tors. theta energy: -113.232 Dist. restrs. and SS energy: 42.617 (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: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1741.548400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.548400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.432080 (E_RNA) where: Base-Base interactions energy: -1194.578 where: short stacking energy: -500.761 Base-Backbone interact. energy: -1.686 local terms energy: -564.167683 where: bonds (distance) C4'-P energy: -125.994 bonds (distance) P-C4' energy: -106.063 flat angles C4'-P-C4' energy: -125.231 flat angles P-C4'-P energy: -90.426 tors. eta vs tors. theta energy: -116.454 Dist. restrs. and SS energy: 18.884 (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: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1518.936588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.936588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.095310 (E_RNA) where: Base-Base interactions energy: -1016.232 where: short stacking energy: -444.996 Base-Backbone interact. energy: 6.569 local terms energy: -539.432034 where: bonds (distance) C4'-P energy: -109.354 bonds (distance) P-C4' energy: -121.332 flat angles C4'-P-C4' energy: -116.657 flat angles P-C4'-P energy: -83.315 tors. eta vs tors. theta energy: -108.774 Dist. restrs. and SS energy: 30.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1491.819017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.819017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.793708 (E_RNA) where: Base-Base interactions energy: -995.396 where: short stacking energy: -382.082 Base-Backbone interact. energy: 1.569 local terms energy: -509.966767 where: bonds (distance) C4'-P energy: -118.616 bonds (distance) P-C4' energy: -112.757 flat angles C4'-P-C4' energy: -117.288 flat angles P-C4'-P energy: -71.293 tors. eta vs tors. theta energy: -90.012 Dist. restrs. and SS energy: 11.975 (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: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2328.984872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.984872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.534749 (E_RNA) where: Base-Base interactions energy: -1576.350 where: short stacking energy: -672.285 Base-Backbone interact. energy: 2.122 local terms energy: -773.306254 where: bonds (distance) C4'-P energy: -152.553 bonds (distance) P-C4' energy: -156.970 flat angles C4'-P-C4' energy: -161.617 flat angles P-C4'-P energy: -115.045 tors. eta vs tors. theta energy: -187.121 Dist. restrs. and SS energy: 18.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -2236.976349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.976349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.841948 (E_RNA) where: Base-Base interactions energy: -1531.058 where: short stacking energy: -600.517 Base-Backbone interact. energy: 0.279 local terms energy: -717.062553 where: bonds (distance) C4'-P energy: -161.821 bonds (distance) P-C4' energy: -144.160 flat angles C4'-P-C4' energy: -154.027 flat angles P-C4'-P energy: -89.251 tors. eta vs tors. theta energy: -167.803 Dist. restrs. and SS energy: 10.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -2217.198152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.198152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.954172 (E_RNA) where: Base-Base interactions energy: -1491.505 where: short stacking energy: -645.136 Base-Backbone interact. energy: -3.208 local terms energy: -739.241210 where: bonds (distance) C4'-P energy: -146.166 bonds (distance) P-C4' energy: -139.483 flat angles C4'-P-C4' energy: -168.149 flat angles P-C4'-P energy: -92.407 tors. eta vs tors. theta energy: -193.035 Dist. restrs. and SS energy: 16.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -2042.374718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.374718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.112608 (E_RNA) where: Base-Base interactions energy: -1395.189 where: short stacking energy: -590.619 Base-Backbone interact. energy: 2.293 local terms energy: -657.216410 where: bonds (distance) C4'-P energy: -142.587 bonds (distance) P-C4' energy: -155.706 flat angles C4'-P-C4' energy: -136.583 flat angles P-C4'-P energy: -81.193 tors. eta vs tors. theta energy: -141.147 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -2023.820777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.820777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.322619 (E_RNA) where: Base-Base interactions energy: -1332.032 where: short stacking energy: -564.068 Base-Backbone interact. energy: 0.576 local terms energy: -706.865855 where: bonds (distance) C4'-P energy: -145.552 bonds (distance) P-C4' energy: -139.716 flat angles C4'-P-C4' energy: -155.182 flat angles P-C4'-P energy: -104.286 tors. eta vs tors. theta energy: -162.131 Dist. restrs. and SS energy: 14.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1945.707672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.707672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.687939 (E_RNA) where: Base-Base interactions energy: -1290.841 where: short stacking energy: -536.982 Base-Backbone interact. energy: -3.771 local terms energy: -671.075486 where: bonds (distance) C4'-P energy: -140.487 bonds (distance) P-C4' energy: -137.780 flat angles C4'-P-C4' energy: -170.983 flat angles P-C4'-P energy: -88.857 tors. eta vs tors. theta energy: -132.968 Dist. restrs. and SS energy: 19.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1885.093507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.093507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.086876 (E_RNA) where: Base-Base interactions energy: -1280.991 where: short stacking energy: -518.034 Base-Backbone interact. energy: -1.182 local terms energy: -610.913763 where: bonds (distance) C4'-P energy: -122.879 bonds (distance) P-C4' energy: -146.830 flat angles C4'-P-C4' energy: -140.313 flat angles P-C4'-P energy: -86.900 tors. eta vs tors. theta energy: -113.991 Dist. restrs. and SS energy: 7.993 (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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1605.666612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.666612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.517066 (E_RNA) where: Base-Base interactions energy: -1035.488 where: short stacking energy: -426.408 Base-Backbone interact. energy: -0.693 local terms energy: -593.336016 where: bonds (distance) C4'-P energy: -137.964 bonds (distance) P-C4' energy: -134.565 flat angles C4'-P-C4' energy: -134.786 flat angles P-C4'-P energy: -84.302 tors. eta vs tors. theta energy: -101.719 Dist. restrs. and SS energy: 23.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1499.984967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.984967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.982684 (E_RNA) where: Base-Base interactions energy: -1009.823 where: short stacking energy: -447.051 Base-Backbone interact. energy: 2.556 local terms energy: -520.715049 where: bonds (distance) C4'-P energy: -125.569 bonds (distance) P-C4' energy: -120.599 flat angles C4'-P-C4' energy: -132.981 flat angles P-C4'-P energy: -58.353 tors. eta vs tors. theta energy: -83.214 Dist. restrs. and SS energy: 27.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1420.892791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.892791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.152879 (E_RNA) where: Base-Base interactions energy: -957.313 where: short stacking energy: -406.201 Base-Backbone interact. energy: 1.545 local terms energy: -497.384783 where: bonds (distance) C4'-P energy: -111.519 bonds (distance) P-C4' energy: -124.263 flat angles C4'-P-C4' energy: -110.951 flat angles P-C4'-P energy: -64.481 tors. eta vs tors. theta energy: -86.171 Dist. restrs. and SS energy: 32.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2348.186874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.186874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.031251 (E_RNA) where: Base-Base interactions energy: -1606.177 where: short stacking energy: -660.596 Base-Backbone interact. energy: -2.069 local terms energy: -755.785595 where: bonds (distance) C4'-P energy: -149.755 bonds (distance) P-C4' energy: -151.412 flat angles C4'-P-C4' energy: -168.405 flat angles P-C4'-P energy: -102.232 tors. eta vs tors. theta energy: -183.982 Dist. restrs. and SS energy: 15.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -2266.073593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.073593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.321441 (E_RNA) where: Base-Base interactions energy: -1546.737 where: short stacking energy: -631.901 Base-Backbone interact. energy: 0.417 local terms energy: -739.000600 where: bonds (distance) C4'-P energy: -143.279 bonds (distance) P-C4' energy: -164.636 flat angles C4'-P-C4' energy: -160.512 flat angles P-C4'-P energy: -77.676 tors. eta vs tors. theta energy: -192.897 Dist. restrs. and SS energy: 19.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -2162.301187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.301187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.858894 (E_RNA) where: Base-Base interactions energy: -1494.527 where: short stacking energy: -612.537 Base-Backbone interact. energy: -0.007 local terms energy: -689.325037 where: bonds (distance) C4'-P energy: -138.316 bonds (distance) P-C4' energy: -156.532 flat angles C4'-P-C4' energy: -153.097 flat angles P-C4'-P energy: -88.403 tors. eta vs tors. theta energy: -152.977 Dist. restrs. and SS energy: 21.558 (S_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: 13 Temperature: 1.050000 Total energy: -2097.846593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.846593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.800001 (E_RNA) where: Base-Base interactions energy: -1405.762 where: short stacking energy: -577.442 Base-Backbone interact. energy: -3.705 local terms energy: -700.333539 where: bonds (distance) C4'-P energy: -126.822 bonds (distance) P-C4' energy: -143.176 flat angles C4'-P-C4' energy: -151.350 flat angles P-C4'-P energy: -112.532 tors. eta vs tors. theta energy: -166.453 Dist. restrs. and SS energy: 11.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1996.509452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.509452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.264657 (E_RNA) where: Base-Base interactions energy: -1319.384 where: short stacking energy: -561.833 Base-Backbone interact. energy: 1.386 local terms energy: -695.266235 where: bonds (distance) C4'-P energy: -160.985 bonds (distance) P-C4' energy: -152.038 flat angles C4'-P-C4' energy: -154.003 flat angles P-C4'-P energy: -97.183 tors. eta vs tors. theta energy: -131.058 Dist. restrs. and SS energy: 16.755 (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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1931.419392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.419392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.374379 (E_RNA) where: Base-Base interactions energy: -1313.725 where: short stacking energy: -559.201 Base-Backbone interact. energy: -1.603 local terms energy: -627.046525 where: bonds (distance) C4'-P energy: -145.168 bonds (distance) P-C4' energy: -136.791 flat angles C4'-P-C4' energy: -128.720 flat angles P-C4'-P energy: -78.751 tors. eta vs tors. theta energy: -137.618 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1946.087870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.087870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.497510 (E_RNA) where: Base-Base interactions energy: -1329.867 where: short stacking energy: -533.438 Base-Backbone interact. energy: -2.903 local terms energy: -623.727306 where: bonds (distance) C4'-P energy: -115.660 bonds (distance) P-C4' energy: -153.833 flat angles C4'-P-C4' energy: -134.113 flat angles P-C4'-P energy: -77.764 tors. eta vs tors. theta energy: -142.357 Dist. restrs. and SS energy: 10.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1608.629254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.629254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.420558 (E_RNA) where: Base-Base interactions energy: -1103.260 where: short stacking energy: -438.786 Base-Backbone interact. energy: 2.158 local terms energy: -538.319376 where: bonds (distance) C4'-P energy: -138.865 bonds (distance) P-C4' energy: -120.863 flat angles C4'-P-C4' energy: -113.325 flat angles P-C4'-P energy: -62.883 tors. eta vs tors. theta energy: -102.383 Dist. restrs. and SS energy: 30.791 (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: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1600.897441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.897441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.349987 (E_RNA) where: Base-Base interactions energy: -1077.637 where: short stacking energy: -400.634 Base-Backbone interact. energy: -3.995 local terms energy: -541.718561 where: bonds (distance) C4'-P energy: -111.615 bonds (distance) P-C4' energy: -148.596 flat angles C4'-P-C4' energy: -113.218 flat angles P-C4'-P energy: -72.070 tors. eta vs tors. theta energy: -96.219 Dist. restrs. and SS energy: 22.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1428.428664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.428664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.573281 (E_RNA) where: Base-Base interactions energy: -928.174 where: short stacking energy: -362.785 Base-Backbone interact. energy: -1.107 local terms energy: -531.292046 where: bonds (distance) C4'-P energy: -105.771 bonds (distance) P-C4' energy: -140.749 flat angles C4'-P-C4' energy: -121.968 flat angles P-C4'-P energy: -82.972 tors. eta vs tors. theta energy: -79.833 Dist. restrs. and SS energy: 32.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2363.900542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.900542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.433874 (E_RNA) where: Base-Base interactions energy: -1612.572 where: short stacking energy: -664.411 Base-Backbone interact. energy: -1.202 local terms energy: -767.659705 where: bonds (distance) C4'-P energy: -165.020 bonds (distance) P-C4' energy: -155.321 flat angles C4'-P-C4' energy: -170.678 flat angles P-C4'-P energy: -100.361 tors. eta vs tors. theta energy: -176.279 Dist. restrs. and SS energy: 17.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -2296.610242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.610242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.020544 (E_RNA) where: Base-Base interactions energy: -1557.981 where: short stacking energy: -671.625 Base-Backbone interact. energy: -2.314 local terms energy: -755.725844 where: bonds (distance) C4'-P energy: -148.448 bonds (distance) P-C4' energy: -152.009 flat angles C4'-P-C4' energy: -169.751 flat angles P-C4'-P energy: -100.747 tors. eta vs tors. theta energy: -184.770 Dist. restrs. and SS energy: 19.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -2133.634149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.634149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.989810 (E_RNA) where: Base-Base interactions energy: -1452.260 where: short stacking energy: -602.812 Base-Backbone interact. energy: 1.103 local terms energy: -693.833320 where: bonds (distance) C4'-P energy: -154.531 bonds (distance) P-C4' energy: -140.951 flat angles C4'-P-C4' energy: -153.467 flat angles P-C4'-P energy: -95.678 tors. eta vs tors. theta energy: -149.207 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: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -2085.314299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.314299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.531682 (E_RNA) where: Base-Base interactions energy: -1405.749 where: short stacking energy: -546.121 Base-Backbone interact. energy: -2.741 local terms energy: -685.041328 where: bonds (distance) C4'-P energy: -154.504 bonds (distance) P-C4' energy: -164.818 flat angles C4'-P-C4' energy: -145.371 flat angles P-C4'-P energy: -78.923 tors. eta vs tors. theta energy: -141.426 Dist. restrs. and SS energy: 8.217 (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: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -2013.994797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.994797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.861270 (E_RNA) where: Base-Base interactions energy: -1363.019 where: short stacking energy: -577.885 Base-Backbone interact. energy: -2.684 local terms energy: -659.158958 where: bonds (distance) C4'-P energy: -156.701 bonds (distance) P-C4' energy: -132.887 flat angles C4'-P-C4' energy: -139.158 flat angles P-C4'-P energy: -84.101 tors. eta vs tors. theta energy: -146.311 Dist. restrs. and SS energy: 10.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1924.509564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.509564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.839884 (E_RNA) where: Base-Base interactions energy: -1299.425 where: short stacking energy: -524.094 Base-Backbone interact. energy: -2.048 local terms energy: -636.366869 where: bonds (distance) C4'-P energy: -134.442 bonds (distance) P-C4' energy: -144.435 flat angles C4'-P-C4' energy: -148.704 flat angles P-C4'-P energy: -79.434 tors. eta vs tors. theta energy: -129.352 Dist. restrs. and SS energy: 13.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1939.586116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.586116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.933330 (E_RNA) where: Base-Base interactions energy: -1316.281 where: short stacking energy: -540.786 Base-Backbone interact. energy: 1.280 local terms energy: -638.932965 where: bonds (distance) C4'-P energy: -123.922 bonds (distance) P-C4' energy: -135.178 flat angles C4'-P-C4' energy: -144.598 flat angles P-C4'-P energy: -93.450 tors. eta vs tors. theta energy: -141.785 Dist. restrs. and SS energy: 14.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1665.808614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.808614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.936772 (E_RNA) where: Base-Base interactions energy: -1138.450 where: short stacking energy: -498.513 Base-Backbone interact. energy: 0.540 local terms energy: -559.026265 where: bonds (distance) C4'-P energy: -113.900 bonds (distance) P-C4' energy: -129.150 flat angles C4'-P-C4' energy: -128.765 flat angles P-C4'-P energy: -73.682 tors. eta vs tors. theta energy: -113.529 Dist. restrs. and SS energy: 31.128 (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: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1619.033315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.033315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.757797 (E_RNA) where: Base-Base interactions energy: -1083.234 where: short stacking energy: -459.229 Base-Backbone interact. energy: 4.661 local terms energy: -564.185134 where: bonds (distance) C4'-P energy: -116.006 bonds (distance) P-C4' energy: -140.158 flat angles C4'-P-C4' energy: -127.419 flat angles P-C4'-P energy: -66.666 tors. eta vs tors. theta energy: -113.936 Dist. restrs. and SS energy: 23.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1458.406358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.406358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.332522 (E_RNA) where: Base-Base interactions energy: -975.654 where: short stacking energy: -390.459 Base-Backbone interact. energy: -1.771 local terms energy: -511.907075 where: bonds (distance) C4'-P energy: -110.464 bonds (distance) P-C4' energy: -132.243 flat angles C4'-P-C4' energy: -105.452 flat angles P-C4'-P energy: -78.334 tors. eta vs tors. theta energy: -85.415 Dist. restrs. and SS energy: 30.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2393.061399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.061399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.299987 (E_RNA) where: Base-Base interactions energy: -1617.649 where: short stacking energy: -669.096 Base-Backbone interact. energy: -4.464 local terms energy: -788.187170 where: bonds (distance) C4'-P energy: -159.708 bonds (distance) P-C4' energy: -170.763 flat angles C4'-P-C4' energy: -169.843 flat angles P-C4'-P energy: -116.406 tors. eta vs tors. theta energy: -171.467 Dist. restrs. and SS energy: 17.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -2351.615669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.615669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.018409 (E_RNA) where: Base-Base interactions energy: -1621.359 where: short stacking energy: -680.122 Base-Backbone interact. energy: -3.459 local terms energy: -741.199785 where: bonds (distance) C4'-P energy: -155.289 bonds (distance) P-C4' energy: -147.682 flat angles C4'-P-C4' energy: -162.602 flat angles P-C4'-P energy: -88.852 tors. eta vs tors. theta energy: -186.775 Dist. restrs. and SS energy: 14.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -2164.590397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.590397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.062397 (E_RNA) where: Base-Base interactions energy: -1467.463 where: short stacking energy: -607.536 Base-Backbone interact. energy: -2.260 local terms energy: -715.339477 where: bonds (distance) C4'-P energy: -149.252 bonds (distance) P-C4' energy: -152.034 flat angles C4'-P-C4' energy: -146.711 flat angles P-C4'-P energy: -109.956 tors. eta vs tors. theta energy: -157.386 Dist. restrs. and SS energy: 20.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -2121.323740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.323740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.395904 (E_RNA) where: Base-Base interactions energy: -1416.050 where: short stacking energy: -602.497 Base-Backbone interact. energy: -2.615 local terms energy: -712.731270 where: bonds (distance) C4'-P energy: -150.955 bonds (distance) P-C4' energy: -154.115 flat angles C4'-P-C4' energy: -140.605 flat angles P-C4'-P energy: -106.812 tors. eta vs tors. theta energy: -160.243 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -2028.052572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.052572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.247068 (E_RNA) where: Base-Base interactions energy: -1341.862 where: short stacking energy: -550.308 Base-Backbone interact. energy: -2.607 local terms energy: -694.778521 where: bonds (distance) C4'-P energy: -142.001 bonds (distance) P-C4' energy: -147.342 flat angles C4'-P-C4' energy: -153.075 flat angles P-C4'-P energy: -97.687 tors. eta vs tors. theta energy: -154.674 Dist. restrs. and SS energy: 11.194 (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: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1921.270781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.270781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.914614 (E_RNA) where: Base-Base interactions energy: -1309.514 where: short stacking energy: -533.220 Base-Backbone interact. energy: 5.683 local terms energy: -626.083230 where: bonds (distance) C4'-P energy: -126.262 bonds (distance) P-C4' energy: -128.811 flat angles C4'-P-C4' energy: -149.748 flat angles P-C4'-P energy: -90.356 tors. eta vs tors. theta energy: -130.906 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1950.252061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.252061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.448840 (E_RNA) where: Base-Base interactions energy: -1316.399 where: short stacking energy: -515.488 Base-Backbone interact. energy: -3.319 local terms energy: -636.731199 where: bonds (distance) C4'-P energy: -136.358 bonds (distance) P-C4' energy: -147.917 flat angles C4'-P-C4' energy: -149.926 flat angles P-C4'-P energy: -72.858 tors. eta vs tors. theta energy: -129.673 Dist. restrs. and SS energy: 6.197 (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: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1731.620164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.620164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.181422 (E_RNA) where: Base-Base interactions energy: -1160.839 where: short stacking energy: -504.835 Base-Backbone interact. energy: -1.740 local terms energy: -592.602347 where: bonds (distance) C4'-P energy: -136.239 bonds (distance) P-C4' energy: -122.753 flat angles C4'-P-C4' energy: -128.915 flat angles P-C4'-P energy: -85.103 tors. eta vs tors. theta energy: -119.591 Dist. restrs. and SS energy: 23.561 (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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1613.772970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.772970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.161818 (E_RNA) where: Base-Base interactions energy: -1101.020 where: short stacking energy: -455.588 Base-Backbone interact. energy: -3.450 local terms energy: -535.691068 where: bonds (distance) C4'-P energy: -128.485 bonds (distance) P-C4' energy: -138.881 flat angles C4'-P-C4' energy: -122.335 flat angles P-C4'-P energy: -63.623 tors. eta vs tors. theta energy: -82.366 Dist. restrs. and SS energy: 26.389 (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: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1500.474845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.474845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.594880 (E_RNA) where: Base-Base interactions energy: -981.661 where: short stacking energy: -406.487 Base-Backbone interact. energy: -2.261 local terms energy: -544.672595 where: bonds (distance) C4'-P energy: -123.198 bonds (distance) P-C4' energy: -120.894 flat angles C4'-P-C4' energy: -122.603 flat angles P-C4'-P energy: -72.350 tors. eta vs tors. theta energy: -105.628 Dist. restrs. and SS energy: 28.120 (S_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: -2395.667708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.667708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.344470 (E_RNA) where: Base-Base interactions energy: -1646.669 where: short stacking energy: -653.066 Base-Backbone interact. energy: -2.667 local terms energy: -761.008575 where: bonds (distance) C4'-P energy: -152.533 bonds (distance) P-C4' energy: -160.792 flat angles C4'-P-C4' energy: -165.490 flat angles P-C4'-P energy: -107.993 tors. eta vs tors. theta energy: -174.200 Dist. restrs. and SS energy: 14.677 (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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -2336.123452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.123452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.526244 (E_RNA) where: Base-Base interactions energy: -1568.948 where: short stacking energy: -641.305 Base-Backbone interact. energy: -3.420 local terms energy: -778.159113 where: bonds (distance) C4'-P energy: -156.944 bonds (distance) P-C4' energy: -159.867 flat angles C4'-P-C4' energy: -170.984 flat angles P-C4'-P energy: -97.310 tors. eta vs tors. theta energy: -193.055 Dist. restrs. and SS energy: 14.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -2252.055919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.055919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.318938 (E_RNA) where: Base-Base interactions energy: -1541.032 where: short stacking energy: -640.760 Base-Backbone interact. energy: -2.811 local terms energy: -718.476394 where: bonds (distance) C4'-P energy: -148.066 bonds (distance) P-C4' energy: -136.161 flat angles C4'-P-C4' energy: -154.807 flat angles P-C4'-P energy: -111.657 tors. eta vs tors. theta energy: -167.786 Dist. restrs. and SS energy: 10.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -2101.088101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.088101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.614894 (E_RNA) where: Base-Base interactions energy: -1451.465 where: short stacking energy: -597.896 Base-Backbone interact. energy: -3.161 local terms energy: -667.988707 where: bonds (distance) C4'-P energy: -129.803 bonds (distance) P-C4' energy: -134.738 flat angles C4'-P-C4' energy: -163.735 flat angles P-C4'-P energy: -93.914 tors. eta vs tors. theta energy: -145.798 Dist. restrs. and SS energy: 21.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -2057.693263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.693263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.583233 (E_RNA) where: Base-Base interactions energy: -1416.594 where: short stacking energy: -598.987 Base-Backbone interact. energy: -1.154 local terms energy: -648.835782 where: bonds (distance) C4'-P energy: -124.164 bonds (distance) P-C4' energy: -148.027 flat angles C4'-P-C4' energy: -132.305 flat angles P-C4'-P energy: -88.075 tors. eta vs tors. theta energy: -156.263 Dist. restrs. and SS energy: 8.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -2002.718511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.718511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.721271 (E_RNA) where: Base-Base interactions energy: -1339.178 where: short stacking energy: -573.767 Base-Backbone interact. energy: -1.687 local terms energy: -674.856307 where: bonds (distance) C4'-P energy: -130.456 bonds (distance) P-C4' energy: -155.695 flat angles C4'-P-C4' energy: -150.770 flat angles P-C4'-P energy: -80.609 tors. eta vs tors. theta energy: -157.326 Dist. restrs. and SS energy: 13.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1974.243684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.243684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.112379 (E_RNA) where: Base-Base interactions energy: -1344.918 where: short stacking energy: -563.134 Base-Backbone interact. energy: -0.729 local terms energy: -633.464846 where: bonds (distance) C4'-P energy: -115.111 bonds (distance) P-C4' energy: -131.702 flat angles C4'-P-C4' energy: -141.720 flat angles P-C4'-P energy: -90.526 tors. eta vs tors. theta energy: -154.405 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1680.877700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.877700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.428643 (E_RNA) where: Base-Base interactions energy: -1132.958 where: short stacking energy: -461.692 Base-Backbone interact. energy: 4.235 local terms energy: -576.705925 where: bonds (distance) C4'-P energy: -127.765 bonds (distance) P-C4' energy: -132.911 flat angles C4'-P-C4' energy: -139.059 flat angles P-C4'-P energy: -83.312 tors. eta vs tors. theta energy: -93.659 Dist. restrs. and SS energy: 24.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1614.522256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.522256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.171393 (E_RNA) where: Base-Base interactions energy: -1068.451 where: short stacking energy: -431.367 Base-Backbone interact. energy: 0.981 local terms energy: -575.701403 where: bonds (distance) C4'-P energy: -123.234 bonds (distance) P-C4' energy: -144.295 flat angles C4'-P-C4' energy: -104.242 flat angles P-C4'-P energy: -90.276 tors. eta vs tors. theta energy: -113.654 Dist. restrs. and SS energy: 28.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1459.263797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.263797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.867574 (E_RNA) where: Base-Base interactions energy: -1003.908 where: short stacking energy: -431.860 Base-Backbone interact. energy: -3.120 local terms energy: -487.839885 where: bonds (distance) C4'-P energy: -119.619 bonds (distance) P-C4' energy: -117.444 flat angles C4'-P-C4' energy: -110.273 flat angles P-C4'-P energy: -53.302 tors. eta vs tors. theta energy: -87.202 Dist. restrs. and SS energy: 35.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2419.622233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.622233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.896753 (E_RNA) where: Base-Base interactions energy: -1643.108 where: short stacking energy: -683.473 Base-Backbone interact. energy: -2.543 local terms energy: -792.245897 where: bonds (distance) C4'-P energy: -149.965 bonds (distance) P-C4' energy: -165.465 flat angles C4'-P-C4' energy: -176.359 flat angles P-C4'-P energy: -108.711 tors. eta vs tors. theta energy: -191.745 Dist. restrs. and SS energy: 18.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2336.870271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.870271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.488359 (E_RNA) where: Base-Base interactions energy: -1596.239 where: short stacking energy: -660.408 Base-Backbone interact. energy: 0.531 local terms energy: -755.780611 where: bonds (distance) C4'-P energy: -146.196 bonds (distance) P-C4' energy: -160.126 flat angles C4'-P-C4' energy: -167.265 flat angles P-C4'-P energy: -92.512 tors. eta vs tors. theta energy: -189.681 Dist. restrs. and SS energy: 14.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -2287.407133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.407133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.515267 (E_RNA) where: Base-Base interactions energy: -1548.292 where: short stacking energy: -650.525 Base-Backbone interact. energy: -1.667 local terms energy: -745.556492 where: bonds (distance) C4'-P energy: -156.376 bonds (distance) P-C4' energy: -133.919 flat angles C4'-P-C4' energy: -169.828 flat angles P-C4'-P energy: -107.759 tors. eta vs tors. theta energy: -177.674 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -2086.199908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.199908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.711892 (E_RNA) where: Base-Base interactions energy: -1422.493 where: short stacking energy: -584.365 Base-Backbone interact. energy: -1.138 local terms energy: -675.080647 where: bonds (distance) C4'-P energy: -132.708 bonds (distance) P-C4' energy: -144.223 flat angles C4'-P-C4' energy: -154.814 flat angles P-C4'-P energy: -96.779 tors. eta vs tors. theta energy: -146.557 Dist. restrs. and SS energy: 12.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -2016.314440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.314440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.645338 (E_RNA) where: Base-Base interactions energy: -1396.363 where: short stacking energy: -574.812 Base-Backbone interact. energy: 9.595 local terms energy: -651.877720 where: bonds (distance) C4'-P energy: -128.712 bonds (distance) P-C4' energy: -144.830 flat angles C4'-P-C4' energy: -139.289 flat angles P-C4'-P energy: -94.351 tors. eta vs tors. theta energy: -144.695 Dist. restrs. and SS energy: 22.331 (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: 17 Temperature: 1.150000 Total energy: -2042.018761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.018761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.188873 (E_RNA) where: Base-Base interactions energy: -1398.480 where: short stacking energy: -557.688 Base-Backbone interact. energy: 2.127 local terms energy: -653.836132 where: bonds (distance) C4'-P energy: -124.351 bonds (distance) P-C4' energy: -143.516 flat angles C4'-P-C4' energy: -134.095 flat angles P-C4'-P energy: -100.235 tors. eta vs tors. theta energy: -151.640 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1993.825836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.825836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.690201 (E_RNA) where: Base-Base interactions energy: -1359.893 where: short stacking energy: -554.222 Base-Backbone interact. energy: -2.768 local terms energy: -642.029718 where: bonds (distance) C4'-P energy: -115.901 bonds (distance) P-C4' energy: -139.296 flat angles C4'-P-C4' energy: -152.774 flat angles P-C4'-P energy: -91.325 tors. eta vs tors. theta energy: -142.734 Dist. restrs. and SS energy: 10.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1773.637032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.637032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.165473 (E_RNA) where: Base-Base interactions energy: -1226.690 where: short stacking energy: -505.001 Base-Backbone interact. energy: -2.810 local terms energy: -555.665095 where: bonds (distance) C4'-P energy: -97.896 bonds (distance) P-C4' energy: -136.831 flat angles C4'-P-C4' energy: -132.623 flat angles P-C4'-P energy: -73.936 tors. eta vs tors. theta energy: -114.380 Dist. restrs. and SS energy: 11.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1574.761360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.761360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.872130 (E_RNA) where: Base-Base interactions energy: -1078.286 where: short stacking energy: -424.535 Base-Backbone interact. energy: -0.607 local terms energy: -521.978662 where: bonds (distance) C4'-P energy: -114.617 bonds (distance) P-C4' energy: -104.974 flat angles C4'-P-C4' energy: -120.272 flat angles P-C4'-P energy: -79.115 tors. eta vs tors. theta energy: -103.001 Dist. restrs. and SS energy: 26.111 (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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1446.799940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.799940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.535316 (E_RNA) where: Base-Base interactions energy: -990.056 where: short stacking energy: -407.145 Base-Backbone interact. energy: 3.454 local terms energy: -498.932850 where: bonds (distance) C4'-P energy: -110.473 bonds (distance) P-C4' energy: -130.914 flat angles C4'-P-C4' energy: -120.737 flat angles P-C4'-P energy: -64.832 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: 38.735 (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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2452.679907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.679907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.459129 (E_RNA) where: Base-Base interactions energy: -1690.441 where: short stacking energy: -692.055 Base-Backbone interact. energy: -1.199 local terms energy: -778.819617 where: bonds (distance) C4'-P energy: -155.536 bonds (distance) P-C4' energy: -157.465 flat angles C4'-P-C4' energy: -160.137 flat angles P-C4'-P energy: -115.215 tors. eta vs tors. theta energy: -190.468 Dist. restrs. and SS energy: 17.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2363.089084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.089084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.386472 (E_RNA) where: Base-Base interactions energy: -1621.785 where: short stacking energy: -674.430 Base-Backbone interact. energy: -1.521 local terms energy: -752.080678 where: bonds (distance) C4'-P energy: -143.994 bonds (distance) P-C4' energy: -163.798 flat angles C4'-P-C4' energy: -163.179 flat angles P-C4'-P energy: -100.741 tors. eta vs tors. theta energy: -180.368 Dist. restrs. and SS energy: 12.297 (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: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -2327.395067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.395067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.740166 (E_RNA) where: Base-Base interactions energy: -1594.226 where: short stacking energy: -658.654 Base-Backbone interact. energy: -4.673 local terms energy: -738.840892 where: bonds (distance) C4'-P energy: -135.576 bonds (distance) P-C4' energy: -152.109 flat angles C4'-P-C4' energy: -156.803 flat angles P-C4'-P energy: -107.728 tors. eta vs tors. theta energy: -186.625 Dist. restrs. and SS energy: 10.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -2101.382030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.382030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.075573 (E_RNA) where: Base-Base interactions energy: -1424.814 where: short stacking energy: -591.815 Base-Backbone interact. energy: -3.536 local terms energy: -681.724710 where: bonds (distance) C4'-P energy: -139.108 bonds (distance) P-C4' energy: -126.958 flat angles C4'-P-C4' energy: -146.353 flat angles P-C4'-P energy: -100.196 tors. eta vs tors. theta energy: -169.109 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -2146.394953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.394953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.096109 (E_RNA) where: Base-Base interactions energy: -1456.071 where: short stacking energy: -603.209 Base-Backbone interact. energy: -1.967 local terms energy: -699.058721 where: bonds (distance) C4'-P energy: -157.104 bonds (distance) P-C4' energy: -157.632 flat angles C4'-P-C4' energy: -145.080 flat angles P-C4'-P energy: -83.317 tors. eta vs tors. theta energy: -155.926 Dist. restrs. and SS energy: 10.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1930.052124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.052124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.548133 (E_RNA) where: Base-Base interactions energy: -1295.127 where: short stacking energy: -506.541 Base-Backbone interact. energy: -2.884 local terms energy: -649.537366 where: bonds (distance) C4'-P energy: -118.618 bonds (distance) P-C4' energy: -153.217 flat angles C4'-P-C4' energy: -155.549 flat angles P-C4'-P energy: -83.847 tors. eta vs tors. theta energy: -138.306 Dist. restrs. and SS energy: 17.496 (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: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1956.580031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.580031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.111904 (E_RNA) where: Base-Base interactions energy: -1354.968 where: short stacking energy: -560.074 Base-Backbone interact. energy: 0.032 local terms energy: -609.175710 where: bonds (distance) C4'-P energy: -146.035 bonds (distance) P-C4' energy: -111.903 flat angles C4'-P-C4' energy: -129.196 flat angles P-C4'-P energy: -85.162 tors. eta vs tors. theta energy: -136.879 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1786.113965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.113965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.101850 (E_RNA) where: Base-Base interactions energy: -1237.879 where: short stacking energy: -499.604 Base-Backbone interact. energy: 2.894 local terms energy: -568.117739 where: bonds (distance) C4'-P energy: -115.786 bonds (distance) P-C4' energy: -137.377 flat angles C4'-P-C4' energy: -138.534 flat angles P-C4'-P energy: -77.623 tors. eta vs tors. theta energy: -98.798 Dist. restrs. and SS energy: 16.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1590.813134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.813134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.672787 (E_RNA) where: Base-Base interactions energy: -1075.029 where: short stacking energy: -458.119 Base-Backbone interact. energy: -0.949 local terms energy: -546.694596 where: bonds (distance) C4'-P energy: -117.062 bonds (distance) P-C4' energy: -121.449 flat angles C4'-P-C4' energy: -129.851 flat angles P-C4'-P energy: -62.497 tors. eta vs tors. theta energy: -115.835 Dist. restrs. and SS energy: 31.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1464.994511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.994511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.673010 (E_RNA) where: Base-Base interactions energy: -963.434 where: short stacking energy: -411.974 Base-Backbone interact. energy: 1.130 local terms energy: -538.369124 where: bonds (distance) C4'-P energy: -124.532 bonds (distance) P-C4' energy: -137.106 flat angles C4'-P-C4' energy: -131.699 flat angles P-C4'-P energy: -56.927 tors. eta vs tors. theta energy: -88.105 Dist. restrs. and SS energy: 35.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2424.932480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.932480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.939659 (E_RNA) where: Base-Base interactions energy: -1618.546 where: short stacking energy: -703.407 Base-Backbone interact. energy: 2.196 local terms energy: -824.589762 where: bonds (distance) C4'-P energy: -171.348 bonds (distance) P-C4' energy: -166.293 flat angles C4'-P-C4' energy: -164.139 flat angles P-C4'-P energy: -124.239 tors. eta vs tors. theta energy: -198.571 Dist. restrs. and SS energy: 16.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2362.024473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.024473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.001645 (E_RNA) where: Base-Base interactions energy: -1598.557 where: short stacking energy: -677.594 Base-Backbone interact. energy: -2.497 local terms energy: -767.946898 where: bonds (distance) C4'-P energy: -150.291 bonds (distance) P-C4' energy: -145.888 flat angles C4'-P-C4' energy: -169.989 flat angles P-C4'-P energy: -112.136 tors. eta vs tors. theta energy: -189.643 Dist. restrs. and SS energy: 6.977 (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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -2338.555548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.555548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.177692 (E_RNA) where: Base-Base interactions energy: -1601.077 where: short stacking energy: -641.130 Base-Backbone interact. energy: 1.598 local terms energy: -754.698729 where: bonds (distance) C4'-P energy: -149.943 bonds (distance) P-C4' energy: -158.047 flat angles C4'-P-C4' energy: -155.563 flat angles P-C4'-P energy: -101.243 tors. eta vs tors. theta energy: -189.903 Dist. restrs. and SS energy: 15.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -2219.636783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.636783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.573269 (E_RNA) where: Base-Base interactions energy: -1498.714 where: short stacking energy: -630.379 Base-Backbone interact. energy: -3.142 local terms energy: -724.717704 where: bonds (distance) C4'-P energy: -152.502 bonds (distance) P-C4' energy: -161.376 flat angles C4'-P-C4' energy: -155.130 flat angles P-C4'-P energy: -89.194 tors. eta vs tors. theta energy: -166.517 Dist. restrs. and SS energy: 6.936 (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: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -2009.730881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.730881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.994179 (E_RNA) where: Base-Base interactions energy: -1359.047 where: short stacking energy: -540.198 Base-Backbone interact. energy: -1.112 local terms energy: -655.835341 where: bonds (distance) C4'-P energy: -137.683 bonds (distance) P-C4' energy: -133.626 flat angles C4'-P-C4' energy: -154.139 flat angles P-C4'-P energy: -100.938 tors. eta vs tors. theta energy: -129.450 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1983.477014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.477014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.582242 (E_RNA) where: Base-Base interactions energy: -1352.992 where: short stacking energy: -529.909 Base-Backbone interact. energy: 3.545 local terms energy: -650.134472 where: bonds (distance) C4'-P energy: -148.729 bonds (distance) P-C4' energy: -147.406 flat angles C4'-P-C4' energy: -139.166 flat angles P-C4'-P energy: -74.450 tors. eta vs tors. theta energy: -140.385 Dist. restrs. and SS energy: 16.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1765.024091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.024091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.013136 (E_RNA) where: Base-Base interactions energy: -1188.250 where: short stacking energy: -483.586 Base-Backbone interact. energy: 3.582 local terms energy: -594.344754 where: bonds (distance) C4'-P energy: -132.359 bonds (distance) P-C4' energy: -122.703 flat angles C4'-P-C4' energy: -142.366 flat angles P-C4'-P energy: -77.150 tors. eta vs tors. theta energy: -119.767 Dist. restrs. and SS energy: 13.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1751.695250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.695250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.602197 (E_RNA) where: Base-Base interactions energy: -1191.164 where: short stacking energy: -477.541 Base-Backbone interact. energy: -2.856 local terms energy: -572.582527 where: bonds (distance) C4'-P energy: -125.027 bonds (distance) P-C4' energy: -129.583 flat angles C4'-P-C4' energy: -122.832 flat angles P-C4'-P energy: -90.938 tors. eta vs tors. theta energy: -104.203 Dist. restrs. and SS energy: 14.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1572.229696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.229696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.279700 (E_RNA) where: Base-Base interactions energy: -1096.446 where: short stacking energy: -458.139 Base-Backbone interact. energy: -0.081 local terms energy: -499.752839 where: bonds (distance) C4'-P energy: -107.615 bonds (distance) P-C4' energy: -113.562 flat angles C4'-P-C4' energy: -121.981 flat angles P-C4'-P energy: -53.954 tors. eta vs tors. theta energy: -102.641 Dist. restrs. and SS energy: 24.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1473.113115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.113115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.577394 (E_RNA) where: Base-Base interactions energy: -1005.430 where: short stacking energy: -422.069 Base-Backbone interact. energy: -1.416 local terms energy: -513.731420 where: bonds (distance) C4'-P energy: -100.880 bonds (distance) P-C4' energy: -142.343 flat angles C4'-P-C4' energy: -119.385 flat angles P-C4'-P energy: -58.675 tors. eta vs tors. theta energy: -92.448 Dist. restrs. and SS energy: 47.464 (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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2453.889874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.889874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.796170 (E_RNA) where: Base-Base interactions energy: -1685.540 where: short stacking energy: -704.862 Base-Backbone interact. energy: 0.432 local terms energy: -786.687673 where: bonds (distance) C4'-P energy: -163.138 bonds (distance) P-C4' energy: -155.181 flat angles C4'-P-C4' energy: -164.607 flat angles P-C4'-P energy: -107.019 tors. eta vs tors. theta energy: -196.743 Dist. restrs. and SS energy: 17.906 (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: 20 Temperature: 0.950000 Total energy: -2402.956105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.956105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.651203 (E_RNA) where: Base-Base interactions energy: -1664.852 where: short stacking energy: -697.592 Base-Backbone interact. energy: 2.650 local terms energy: -751.448833 where: bonds (distance) C4'-P energy: -138.504 bonds (distance) P-C4' energy: -154.173 flat angles C4'-P-C4' energy: -174.103 flat angles P-C4'-P energy: -98.830 tors. eta vs tors. theta energy: -185.838 Dist. restrs. and SS energy: 10.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -2327.765386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.765386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.700610 (E_RNA) where: Base-Base interactions energy: -1617.762 where: short stacking energy: -646.593 Base-Backbone interact. energy: -1.598 local terms energy: -722.340850 where: bonds (distance) C4'-P energy: -134.436 bonds (distance) P-C4' energy: -157.823 flat angles C4'-P-C4' energy: -151.647 flat angles P-C4'-P energy: -105.606 tors. eta vs tors. theta energy: -172.829 Dist. restrs. and SS energy: 13.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -2196.052339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.052339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.977965 (E_RNA) where: Base-Base interactions energy: -1505.354 where: short stacking energy: -632.809 Base-Backbone interact. energy: -0.054 local terms energy: -699.570157 where: bonds (distance) C4'-P energy: -139.429 bonds (distance) P-C4' energy: -156.431 flat angles C4'-P-C4' energy: -148.665 flat angles P-C4'-P energy: -87.601 tors. eta vs tors. theta energy: -167.444 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -2044.764755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.764755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.391606 (E_RNA) where: Base-Base interactions energy: -1363.307 where: short stacking energy: -599.521 Base-Backbone interact. energy: 0.541 local terms energy: -701.626076 where: bonds (distance) C4'-P energy: -152.337 bonds (distance) P-C4' energy: -142.459 flat angles C4'-P-C4' energy: -161.351 flat angles P-C4'-P energy: -98.239 tors. eta vs tors. theta energy: -147.241 Dist. restrs. and SS energy: 19.627 (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: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -2031.976160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.976160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.790785 (E_RNA) where: Base-Base interactions energy: -1418.934 where: short stacking energy: -566.916 Base-Backbone interact. energy: -3.020 local terms energy: -617.836741 where: bonds (distance) C4'-P energy: -115.520 bonds (distance) P-C4' energy: -144.730 flat angles C4'-P-C4' energy: -140.318 flat angles P-C4'-P energy: -71.639 tors. eta vs tors. theta energy: -145.629 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1740.535322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.535322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.420345 (E_RNA) where: Base-Base interactions energy: -1141.246 where: short stacking energy: -481.347 Base-Backbone interact. energy: -0.254 local terms energy: -620.920162 where: bonds (distance) C4'-P energy: -135.793 bonds (distance) P-C4' energy: -156.208 flat angles C4'-P-C4' energy: -145.979 flat angles P-C4'-P energy: -78.542 tors. eta vs tors. theta energy: -104.398 Dist. restrs. and SS energy: 21.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1764.130937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.130937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.403948 (E_RNA) where: Base-Base interactions energy: -1212.302 where: short stacking energy: -489.633 Base-Backbone interact. energy: 2.076 local terms energy: -564.178299 where: bonds (distance) C4'-P energy: -137.337 bonds (distance) P-C4' energy: -113.306 flat angles C4'-P-C4' energy: -138.704 flat angles P-C4'-P energy: -76.680 tors. eta vs tors. theta energy: -98.153 Dist. restrs. and SS energy: 10.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1639.849968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.849968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.394893 (E_RNA) where: Base-Base interactions energy: -1130.910 where: short stacking energy: -473.924 Base-Backbone interact. energy: 2.573 local terms energy: -526.057732 where: bonds (distance) C4'-P energy: -133.616 bonds (distance) P-C4' energy: -119.123 flat angles C4'-P-C4' energy: -107.670 flat angles P-C4'-P energy: -57.668 tors. eta vs tors. theta energy: -107.980 Dist. restrs. and SS energy: 14.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1515.425677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.425677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.138517 (E_RNA) where: Base-Base interactions energy: -1034.801 where: short stacking energy: -420.013 Base-Backbone interact. energy: 2.868 local terms energy: -508.205456 where: bonds (distance) C4'-P energy: -116.388 bonds (distance) P-C4' energy: -112.202 flat angles C4'-P-C4' energy: -117.821 flat angles P-C4'-P energy: -55.878 tors. eta vs tors. theta energy: -105.916 Dist. restrs. and SS energy: 24.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2481.816197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.816197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.929883 (E_RNA) where: Base-Base interactions energy: -1689.385 where: short stacking energy: -713.665 Base-Backbone interact. energy: -3.061 local terms energy: -806.483750 where: bonds (distance) C4'-P energy: -161.825 bonds (distance) P-C4' energy: -159.526 flat angles C4'-P-C4' energy: -188.934 flat angles P-C4'-P energy: -102.833 tors. eta vs tors. theta energy: -193.366 Dist. restrs. and SS energy: 17.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2377.250638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.250638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.752752 (E_RNA) where: Base-Base interactions energy: -1639.195 where: short stacking energy: -659.283 Base-Backbone interact. energy: 5.866 local terms energy: -752.423657 where: bonds (distance) C4'-P energy: -147.898 bonds (distance) P-C4' energy: -155.720 flat angles C4'-P-C4' energy: -167.523 flat angles P-C4'-P energy: -104.789 tors. eta vs tors. theta energy: -176.493 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2315.306290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.306290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.384629 (E_RNA) where: Base-Base interactions energy: -1594.398 where: short stacking energy: -648.572 Base-Backbone interact. energy: 1.593 local terms energy: -737.579794 where: bonds (distance) C4'-P energy: -142.723 bonds (distance) P-C4' energy: -139.113 flat angles C4'-P-C4' energy: -154.227 flat angles P-C4'-P energy: -114.150 tors. eta vs tors. theta energy: -187.366 Dist. restrs. and SS energy: 15.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -2219.297295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.297295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.833957 (E_RNA) where: Base-Base interactions energy: -1503.663 where: short stacking energy: -623.818 Base-Backbone interact. energy: 1.028 local terms energy: -725.198512 where: bonds (distance) C4'-P energy: -158.539 bonds (distance) P-C4' energy: -140.946 flat angles C4'-P-C4' energy: -168.917 flat angles P-C4'-P energy: -86.971 tors. eta vs tors. theta energy: -169.825 Dist. restrs. and SS energy: 8.537 (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: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -2023.324251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.324251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.091442 (E_RNA) where: Base-Base interactions energy: -1364.148 where: short stacking energy: -567.845 Base-Backbone interact. energy: 1.606 local terms energy: -673.549406 where: bonds (distance) C4'-P energy: -139.476 bonds (distance) P-C4' energy: -141.422 flat angles C4'-P-C4' energy: -149.205 flat angles P-C4'-P energy: -94.798 tors. eta vs tors. theta energy: -148.647 Dist. restrs. and SS energy: 12.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -2088.256800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.256800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.822520 (E_RNA) where: Base-Base interactions energy: -1444.184 where: short stacking energy: -572.454 Base-Backbone interact. energy: -0.748 local terms energy: -648.890591 where: bonds (distance) C4'-P energy: -125.692 bonds (distance) P-C4' energy: -143.504 flat angles C4'-P-C4' energy: -137.620 flat angles P-C4'-P energy: -84.304 tors. eta vs tors. theta energy: -157.770 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1778.433086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.433086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.136663 (E_RNA) where: Base-Base interactions energy: -1197.627 where: short stacking energy: -481.712 Base-Backbone interact. energy: -2.041 local terms energy: -590.468597 where: bonds (distance) C4'-P energy: -126.374 bonds (distance) P-C4' energy: -123.145 flat angles C4'-P-C4' energy: -140.943 flat angles P-C4'-P energy: -86.576 tors. eta vs tors. theta energy: -113.431 Dist. restrs. and SS energy: 11.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1728.089266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.089266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.738893 (E_RNA) where: Base-Base interactions energy: -1207.441 where: short stacking energy: -489.586 Base-Backbone interact. energy: -2.972 local terms energy: -530.325984 where: bonds (distance) C4'-P energy: -120.171 bonds (distance) P-C4' energy: -116.666 flat angles C4'-P-C4' energy: -124.683 flat angles P-C4'-P energy: -64.320 tors. eta vs tors. theta energy: -104.485 Dist. restrs. and SS energy: 12.650 (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: 21 Temperature: 1.300000 Total energy: -1575.009309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.009309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.188459 (E_RNA) where: Base-Base interactions energy: -1087.331 where: short stacking energy: -421.759 Base-Backbone interact. energy: -0.206 local terms energy: -500.651263 where: bonds (distance) C4'-P energy: -101.532 bonds (distance) P-C4' energy: -131.674 flat angles C4'-P-C4' energy: -125.178 flat angles P-C4'-P energy: -47.971 tors. eta vs tors. theta energy: -94.296 Dist. restrs. and SS energy: 13.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1468.748124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.748124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.649590 (E_RNA) where: Base-Base interactions energy: -981.747 where: short stacking energy: -401.232 Base-Backbone interact. energy: 0.924 local terms energy: -518.826101 where: bonds (distance) C4'-P energy: -123.059 bonds (distance) P-C4' energy: -127.218 flat angles C4'-P-C4' energy: -131.076 flat angles P-C4'-P energy: -65.281 tors. eta vs tors. theta energy: -72.193 Dist. restrs. and SS energy: 30.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2477.230001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.230001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.022575 (E_RNA) where: Base-Base interactions energy: -1707.482 where: short stacking energy: -729.199 Base-Backbone interact. energy: -4.303 local terms energy: -784.237376 where: bonds (distance) C4'-P energy: -150.004 bonds (distance) P-C4' energy: -156.046 flat angles C4'-P-C4' energy: -174.185 flat angles P-C4'-P energy: -100.519 tors. eta vs tors. theta energy: -203.484 Dist. restrs. and SS energy: 18.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2432.160218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.160218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.693963 (E_RNA) where: Base-Base interactions energy: -1704.031 where: short stacking energy: -708.333 Base-Backbone interact. energy: -0.213 local terms energy: -737.449791 where: bonds (distance) C4'-P energy: -136.870 bonds (distance) P-C4' energy: -140.731 flat angles C4'-P-C4' energy: -154.351 flat angles P-C4'-P energy: -113.189 tors. eta vs tors. theta energy: -192.309 Dist. restrs. and SS energy: 9.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2298.282253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.282253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.077344 (E_RNA) where: Base-Base interactions energy: -1556.238 where: short stacking energy: -668.690 Base-Backbone interact. energy: -2.601 local terms energy: -747.238747 where: bonds (distance) C4'-P energy: -156.582 bonds (distance) P-C4' energy: -140.294 flat angles C4'-P-C4' energy: -156.151 flat angles P-C4'-P energy: -98.937 tors. eta vs tors. theta energy: -195.275 Dist. restrs. and SS energy: 7.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -2256.279268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.279268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.023045 (E_RNA) where: Base-Base interactions energy: -1542.778 where: short stacking energy: -635.309 Base-Backbone interact. energy: -2.270 local terms energy: -726.975017 where: bonds (distance) C4'-P energy: -144.726 bonds (distance) P-C4' energy: -151.646 flat angles C4'-P-C4' energy: -145.763 flat angles P-C4'-P energy: -103.486 tors. eta vs tors. theta energy: -181.353 Dist. restrs. and SS energy: 15.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -2172.715713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.715713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.469070 (E_RNA) where: Base-Base interactions energy: -1484.796 where: short stacking energy: -625.153 Base-Backbone interact. energy: -3.160 local terms energy: -696.513469 where: bonds (distance) C4'-P energy: -136.856 bonds (distance) P-C4' energy: -152.306 flat angles C4'-P-C4' energy: -150.887 flat angles P-C4'-P energy: -86.827 tors. eta vs tors. theta energy: -169.639 Dist. restrs. and SS energy: 11.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1980.495708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.495708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.749290 (E_RNA) where: Base-Base interactions energy: -1342.496 where: short stacking energy: -570.930 Base-Backbone interact. energy: -1.531 local terms energy: -653.722074 where: bonds (distance) C4'-P energy: -123.653 bonds (distance) P-C4' energy: -135.501 flat angles C4'-P-C4' energy: -142.108 flat angles P-C4'-P energy: -100.085 tors. eta vs tors. theta energy: -152.376 Dist. restrs. and SS energy: 17.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1878.585623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.585623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.277328 (E_RNA) where: Base-Base interactions energy: -1298.842 where: short stacking energy: -545.513 Base-Backbone interact. energy: -0.701 local terms energy: -590.734288 where: bonds (distance) C4'-P energy: -139.354 bonds (distance) P-C4' energy: -132.227 flat angles C4'-P-C4' energy: -119.394 flat angles P-C4'-P energy: -76.845 tors. eta vs tors. theta energy: -122.914 Dist. restrs. and SS energy: 11.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1699.437001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.437001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.454198 (E_RNA) where: Base-Base interactions energy: -1143.844 where: short stacking energy: -450.689 Base-Backbone interact. energy: -0.920 local terms energy: -575.689894 where: bonds (distance) C4'-P energy: -124.527 bonds (distance) P-C4' energy: -129.592 flat angles C4'-P-C4' energy: -129.103 flat angles P-C4'-P energy: -84.140 tors. eta vs tors. theta energy: -108.328 Dist. restrs. and SS energy: 21.017 (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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1583.002205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.002205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.786841 (E_RNA) where: Base-Base interactions energy: -1071.369 where: short stacking energy: -428.337 Base-Backbone interact. energy: 2.775 local terms energy: -544.192934 where: bonds (distance) C4'-P energy: -132.520 bonds (distance) P-C4' energy: -102.707 flat angles C4'-P-C4' energy: -142.970 flat angles P-C4'-P energy: -77.409 tors. eta vs tors. theta energy: -88.586 Dist. restrs. and SS energy: 29.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1561.803016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.803016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.487472 (E_RNA) where: Base-Base interactions energy: -1033.932 where: short stacking energy: -397.397 Base-Backbone interact. energy: -3.449 local terms energy: -546.107216 where: bonds (distance) C4'-P energy: -124.632 bonds (distance) P-C4' energy: -129.547 flat angles C4'-P-C4' energy: -123.567 flat angles P-C4'-P energy: -68.547 tors. eta vs tors. theta energy: -99.814 Dist. restrs. and SS energy: 21.684 (S_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: -2506.966832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.966832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.443463 (E_RNA) where: Base-Base interactions energy: -1703.078 where: short stacking energy: -709.772 Base-Backbone interact. energy: -3.342 local terms energy: -819.022556 where: bonds (distance) C4'-P energy: -160.447 bonds (distance) P-C4' energy: -167.467 flat angles C4'-P-C4' energy: -165.507 flat angles P-C4'-P energy: -122.838 tors. eta vs tors. theta energy: -202.764 Dist. restrs. and SS energy: 18.477 (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: 23 Temperature: 0.950000 Total energy: -2440.549036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.549036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.481235 (E_RNA) where: Base-Base interactions energy: -1688.187 where: short stacking energy: -693.193 Base-Backbone interact. energy: 4.280 local terms energy: -766.574329 where: bonds (distance) C4'-P energy: -156.878 bonds (distance) P-C4' energy: -150.298 flat angles C4'-P-C4' energy: -151.698 flat angles P-C4'-P energy: -112.368 tors. eta vs tors. theta energy: -195.332 Dist. restrs. and SS energy: 9.932 (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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2316.472495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.472495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.559901 (E_RNA) where: Base-Base interactions energy: -1580.629 where: short stacking energy: -681.409 Base-Backbone interact. energy: 0.748 local terms energy: -742.678409 where: bonds (distance) C4'-P energy: -143.501 bonds (distance) P-C4' energy: -145.800 flat angles C4'-P-C4' energy: -153.040 flat angles P-C4'-P energy: -116.995 tors. eta vs tors. theta energy: -183.342 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2198.078340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.078340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.609555 (E_RNA) where: Base-Base interactions energy: -1516.424 where: short stacking energy: -601.003 Base-Backbone interact. energy: -3.572 local terms energy: -691.613633 where: bonds (distance) C4'-P energy: -134.648 bonds (distance) P-C4' energy: -155.229 flat angles C4'-P-C4' energy: -142.498 flat angles P-C4'-P energy: -94.427 tors. eta vs tors. theta energy: -164.812 Dist. restrs. and SS energy: 13.531 (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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -2212.562541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.562541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.559025 (E_RNA) where: Base-Base interactions energy: -1516.716 where: short stacking energy: -601.836 Base-Backbone interact. energy: -2.907 local terms energy: -700.936147 where: bonds (distance) C4'-P energy: -145.145 bonds (distance) P-C4' energy: -129.487 flat angles C4'-P-C4' energy: -144.915 flat angles P-C4'-P energy: -101.517 tors. eta vs tors. theta energy: -179.873 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: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -2029.498740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.498740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.100362 (E_RNA) where: Base-Base interactions energy: -1380.139 where: short stacking energy: -584.032 Base-Backbone interact. energy: -1.496 local terms energy: -657.466061 where: bonds (distance) C4'-P energy: -134.446 bonds (distance) P-C4' energy: -136.454 flat angles C4'-P-C4' energy: -149.361 flat angles P-C4'-P energy: -89.834 tors. eta vs tors. theta energy: -147.371 Dist. restrs. and SS energy: 9.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1876.912298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.912298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.756775 (E_RNA) where: Base-Base interactions energy: -1248.913 where: short stacking energy: -513.496 Base-Backbone interact. energy: 0.641 local terms energy: -642.484521 where: bonds (distance) C4'-P energy: -151.146 bonds (distance) P-C4' energy: -133.003 flat angles C4'-P-C4' energy: -139.923 flat angles P-C4'-P energy: -70.424 tors. eta vs tors. theta energy: -147.988 Dist. restrs. and SS energy: 13.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1674.056670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.056670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.155250 (E_RNA) where: Base-Base interactions energy: -1125.005 where: short stacking energy: -477.019 Base-Backbone interact. energy: -0.713 local terms energy: -569.437511 where: bonds (distance) C4'-P energy: -108.075 bonds (distance) P-C4' energy: -118.249 flat angles C4'-P-C4' energy: -156.549 flat angles P-C4'-P energy: -70.891 tors. eta vs tors. theta energy: -115.673 Dist. restrs. and SS energy: 21.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1642.547072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.547072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.130370 (E_RNA) where: Base-Base interactions energy: -1146.983 where: short stacking energy: -431.688 Base-Backbone interact. energy: -3.581 local terms energy: -508.566216 where: bonds (distance) C4'-P energy: -89.240 bonds (distance) P-C4' energy: -138.905 flat angles C4'-P-C4' energy: -110.215 flat angles P-C4'-P energy: -79.856 tors. eta vs tors. theta energy: -90.351 Dist. restrs. and SS energy: 16.583 (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: 23 Temperature: 1.350000 Total energy: -1591.078964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.078964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.507604 (E_RNA) where: Base-Base interactions energy: -1048.122 where: short stacking energy: -406.732 Base-Backbone interact. energy: 0.880 local terms energy: -564.265509 where: bonds (distance) C4'-P energy: -128.836 bonds (distance) P-C4' energy: -134.518 flat angles C4'-P-C4' energy: -131.730 flat angles P-C4'-P energy: -79.635 tors. eta vs tors. theta energy: -89.547 Dist. restrs. and SS energy: 20.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2500.036693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.036693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.949513 (E_RNA) where: Base-Base interactions energy: -1717.210 where: short stacking energy: -729.138 Base-Backbone interact. energy: -1.215 local terms energy: -799.524480 where: bonds (distance) C4'-P energy: -154.668 bonds (distance) P-C4' energy: -159.201 flat angles C4'-P-C4' energy: -165.943 flat angles P-C4'-P energy: -115.166 tors. eta vs tors. theta energy: -204.547 Dist. restrs. and SS energy: 17.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2478.587207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.587207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.159344 (E_RNA) where: Base-Base interactions energy: -1692.796 where: short stacking energy: -681.549 Base-Backbone interact. energy: 4.482 local terms energy: -798.845596 where: bonds (distance) C4'-P energy: -166.281 bonds (distance) P-C4' energy: -172.052 flat angles C4'-P-C4' energy: -161.384 flat angles P-C4'-P energy: -105.072 tors. eta vs tors. theta energy: -194.057 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2278.862814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.862814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.953575 (E_RNA) where: Base-Base interactions energy: -1535.524 where: short stacking energy: -630.574 Base-Backbone interact. energy: -4.161 local terms energy: -747.268474 where: bonds (distance) C4'-P energy: -145.710 bonds (distance) P-C4' energy: -148.010 flat angles C4'-P-C4' energy: -162.165 flat angles P-C4'-P energy: -107.818 tors. eta vs tors. theta energy: -183.566 Dist. restrs. and SS energy: 8.091 (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: 24 Temperature: 1.050000 Total energy: -2230.396040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.396040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.581841 (E_RNA) where: Base-Base interactions energy: -1514.343 where: short stacking energy: -647.512 Base-Backbone interact. energy: 1.712 local terms energy: -726.951057 where: bonds (distance) C4'-P energy: -139.411 bonds (distance) P-C4' energy: -139.804 flat angles C4'-P-C4' energy: -170.235 flat angles P-C4'-P energy: -94.226 tors. eta vs tors. theta energy: -183.275 Dist. restrs. and SS energy: 9.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -2209.673121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.673121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.463239 (E_RNA) where: Base-Base interactions energy: -1545.272 where: short stacking energy: -599.916 Base-Backbone interact. energy: -0.352 local terms energy: -678.840132 where: bonds (distance) C4'-P energy: -130.139 bonds (distance) P-C4' energy: -137.332 flat angles C4'-P-C4' energy: -141.692 flat angles P-C4'-P energy: -95.188 tors. eta vs tors. theta energy: -174.488 Dist. restrs. and SS energy: 14.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -2015.496790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.496790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.018883 (E_RNA) where: Base-Base interactions energy: -1366.604 where: short stacking energy: -559.169 Base-Backbone interact. energy: -2.471 local terms energy: -656.944530 where: bonds (distance) C4'-P energy: -150.220 bonds (distance) P-C4' energy: -145.591 flat angles C4'-P-C4' energy: -139.410 flat angles P-C4'-P energy: -85.014 tors. eta vs tors. theta energy: -136.708 Dist. restrs. and SS energy: 10.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1851.219686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.219686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.797869 (E_RNA) where: Base-Base interactions energy: -1255.750 where: short stacking energy: -513.962 Base-Backbone interact. energy: -0.643 local terms energy: -608.404388 where: bonds (distance) C4'-P energy: -126.835 bonds (distance) P-C4' energy: -136.354 flat angles C4'-P-C4' energy: -139.936 flat angles P-C4'-P energy: -89.105 tors. eta vs tors. theta energy: -116.174 Dist. restrs. and SS energy: 13.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1717.373347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.373347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.516700 (E_RNA) where: Base-Base interactions energy: -1175.829 where: short stacking energy: -491.494 Base-Backbone interact. energy: -2.301 local terms energy: -567.387182 where: bonds (distance) C4'-P energy: -114.168 bonds (distance) P-C4' energy: -134.904 flat angles C4'-P-C4' energy: -128.565 flat angles P-C4'-P energy: -71.717 tors. eta vs tors. theta energy: -118.034 Dist. restrs. and SS energy: 28.143 (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: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1634.053009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.053009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.253176 (E_RNA) where: Base-Base interactions energy: -1083.981 where: short stacking energy: -440.751 Base-Backbone interact. energy: -1.610 local terms energy: -567.662334 where: bonds (distance) C4'-P energy: -134.541 bonds (distance) P-C4' energy: -121.526 flat angles C4'-P-C4' energy: -115.713 flat angles P-C4'-P energy: -84.103 tors. eta vs tors. theta energy: -111.780 Dist. restrs. and SS energy: 19.200 (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: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1615.527576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.527576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.438677 (E_RNA) where: Base-Base interactions energy: -1118.117 where: short stacking energy: -445.889 Base-Backbone interact. energy: -1.783 local terms energy: -519.538726 where: bonds (distance) C4'-P energy: -106.591 bonds (distance) P-C4' energy: -112.365 flat angles C4'-P-C4' energy: -121.031 flat angles P-C4'-P energy: -76.420 tors. eta vs tors. theta energy: -103.132 Dist. restrs. and SS energy: 23.911 (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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2497.263600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.263600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.666017 (E_RNA) where: Base-Base interactions energy: -1731.064 where: short stacking energy: -725.170 Base-Backbone interact. energy: 0.513 local terms energy: -782.114805 where: bonds (distance) C4'-P energy: -155.740 bonds (distance) P-C4' energy: -168.082 flat angles C4'-P-C4' energy: -150.122 flat angles P-C4'-P energy: -114.567 tors. eta vs tors. theta energy: -193.604 Dist. restrs. and SS energy: 15.402 (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: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2460.491458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.491458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.332950 (E_RNA) where: Base-Base interactions energy: -1674.370 where: short stacking energy: -695.790 Base-Backbone interact. energy: -1.857 local terms energy: -791.105404 where: bonds (distance) C4'-P energy: -147.262 bonds (distance) P-C4' energy: -156.811 flat angles C4'-P-C4' energy: -175.227 flat angles P-C4'-P energy: -114.944 tors. eta vs tors. theta energy: -196.861 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2285.663841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.663841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.074686 (E_RNA) where: Base-Base interactions energy: -1566.645 where: short stacking energy: -671.626 Base-Backbone interact. energy: -0.879 local terms energy: -727.549868 where: bonds (distance) C4'-P energy: -140.901 bonds (distance) P-C4' energy: -146.903 flat angles C4'-P-C4' energy: -156.256 flat angles P-C4'-P energy: -104.202 tors. eta vs tors. theta energy: -179.289 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -2235.618396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.618396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.583730 (E_RNA) where: Base-Base interactions energy: -1547.981 where: short stacking energy: -639.646 Base-Backbone interact. energy: -3.199 local terms energy: -694.403731 where: bonds (distance) C4'-P energy: -118.343 bonds (distance) P-C4' energy: -143.035 flat angles C4'-P-C4' energy: -159.337 flat angles P-C4'-P energy: -88.270 tors. eta vs tors. theta energy: -185.419 Dist. restrs. and SS energy: 9.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -2183.916626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.916626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.317033 (E_RNA) where: Base-Base interactions energy: -1495.998 where: short stacking energy: -599.895 Base-Backbone interact. energy: -1.787 local terms energy: -694.531569 where: bonds (distance) C4'-P energy: -137.684 bonds (distance) P-C4' energy: -151.079 flat angles C4'-P-C4' energy: -146.537 flat angles P-C4'-P energy: -100.743 tors. eta vs tors. theta energy: -158.488 Dist. restrs. and SS energy: 8.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1974.342181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.342181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.943686 (E_RNA) where: Base-Base interactions energy: -1342.532 where: short stacking energy: -571.613 Base-Backbone interact. energy: -2.238 local terms energy: -640.174168 where: bonds (distance) C4'-P energy: -146.306 bonds (distance) P-C4' energy: -145.354 flat angles C4'-P-C4' energy: -128.131 flat angles P-C4'-P energy: -79.625 tors. eta vs tors. theta energy: -140.758 Dist. restrs. and SS energy: 10.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1847.828564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.828564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.734173 (E_RNA) where: Base-Base interactions energy: -1248.949 where: short stacking energy: -531.778 Base-Backbone interact. energy: -2.948 local terms energy: -607.836980 where: bonds (distance) C4'-P energy: -133.001 bonds (distance) P-C4' energy: -130.690 flat angles C4'-P-C4' energy: -116.795 flat angles P-C4'-P energy: -101.047 tors. eta vs tors. theta energy: -126.304 Dist. restrs. and SS energy: 11.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1705.607711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.607711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.308490 (E_RNA) where: Base-Base interactions energy: -1145.137 where: short stacking energy: -468.068 Base-Backbone interact. energy: -0.463 local terms energy: -573.708261 where: bonds (distance) C4'-P energy: -124.294 bonds (distance) P-C4' energy: -113.119 flat angles C4'-P-C4' energy: -152.343 flat angles P-C4'-P energy: -85.613 tors. eta vs tors. theta energy: -98.340 Dist. restrs. and SS energy: 13.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1615.165003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.165003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.517796 (E_RNA) where: Base-Base interactions energy: -1076.295 where: short stacking energy: -418.022 Base-Backbone interact. energy: 3.459 local terms energy: -558.681949 where: bonds (distance) C4'-P energy: -123.073 bonds (distance) P-C4' energy: -130.787 flat angles C4'-P-C4' energy: -129.780 flat angles P-C4'-P energy: -80.002 tors. eta vs tors. theta energy: -95.040 Dist. restrs. and SS energy: 16.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1583.140784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.140784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.826784 (E_RNA) where: Base-Base interactions energy: -1072.464 where: short stacking energy: -429.289 Base-Backbone interact. energy: 4.064 local terms energy: -540.426513 where: bonds (distance) C4'-P energy: -124.138 bonds (distance) P-C4' energy: -114.800 flat angles C4'-P-C4' energy: -133.333 flat angles P-C4'-P energy: -60.662 tors. eta vs tors. theta energy: -107.493 Dist. restrs. and SS energy: 25.686 (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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2506.887928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.887928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.484106 (E_RNA) where: Base-Base interactions energy: -1715.471 where: short stacking energy: -730.744 Base-Backbone interact. energy: -1.629 local terms energy: -806.383888 where: bonds (distance) C4'-P energy: -164.208 bonds (distance) P-C4' energy: -157.858 flat angles C4'-P-C4' energy: -174.232 flat angles P-C4'-P energy: -99.701 tors. eta vs tors. theta energy: -210.384 Dist. restrs. and SS energy: 16.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2441.674566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.674566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.332983 (E_RNA) where: Base-Base interactions energy: -1655.347 where: short stacking energy: -684.172 Base-Backbone interact. energy: 0.878 local terms energy: -793.863643 where: bonds (distance) C4'-P energy: -152.761 bonds (distance) P-C4' energy: -148.025 flat angles C4'-P-C4' energy: -172.499 flat angles P-C4'-P energy: -123.379 tors. eta vs tors. theta energy: -197.199 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2322.859024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.859024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.076511 (E_RNA) where: Base-Base interactions energy: -1606.436 where: short stacking energy: -683.735 Base-Backbone interact. energy: -1.863 local terms energy: -721.778087 where: bonds (distance) C4'-P energy: -144.597 bonds (distance) P-C4' energy: -132.125 flat angles C4'-P-C4' energy: -143.694 flat angles P-C4'-P energy: -113.438 tors. eta vs tors. theta energy: -187.925 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -2226.707083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.707083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.074637 (E_RNA) where: Base-Base interactions energy: -1544.290 where: short stacking energy: -619.380 Base-Backbone interact. energy: 0.596 local terms energy: -701.381181 where: bonds (distance) C4'-P energy: -148.298 bonds (distance) P-C4' energy: -145.834 flat angles C4'-P-C4' energy: -152.998 flat angles P-C4'-P energy: -79.860 tors. eta vs tors. theta energy: -174.391 Dist. restrs. and SS energy: 18.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -2181.542354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.542354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.180735 (E_RNA) where: Base-Base interactions energy: -1502.528 where: short stacking energy: -604.129 Base-Backbone interact. energy: 1.473 local terms energy: -689.125794 where: bonds (distance) C4'-P energy: -140.368 bonds (distance) P-C4' energy: -146.811 flat angles C4'-P-C4' energy: -129.751 flat angles P-C4'-P energy: -90.612 tors. eta vs tors. theta energy: -181.584 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1956.102959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.102959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.768707 (E_RNA) where: Base-Base interactions energy: -1323.928 where: short stacking energy: -555.419 Base-Backbone interact. energy: 2.108 local terms energy: -646.948480 where: bonds (distance) C4'-P energy: -136.441 bonds (distance) P-C4' energy: -129.525 flat angles C4'-P-C4' energy: -131.280 flat angles P-C4'-P energy: -103.766 tors. eta vs tors. theta energy: -145.937 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: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1877.457571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.457571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.948102 (E_RNA) where: Base-Base interactions energy: -1309.267 where: short stacking energy: -536.760 Base-Backbone interact. energy: -4.476 local terms energy: -570.204937 where: bonds (distance) C4'-P energy: -118.368 bonds (distance) P-C4' energy: -112.542 flat angles C4'-P-C4' energy: -139.449 flat angles P-C4'-P energy: -73.518 tors. eta vs tors. theta energy: -126.327 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: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1769.513552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.513552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.109580 (E_RNA) where: Base-Base interactions energy: -1193.223 where: short stacking energy: -510.689 Base-Backbone interact. energy: -2.430 local terms energy: -590.456005 where: bonds (distance) C4'-P energy: -112.069 bonds (distance) P-C4' energy: -131.071 flat angles C4'-P-C4' energy: -162.591 flat angles P-C4'-P energy: -70.565 tors. eta vs tors. theta energy: -114.161 Dist. restrs. and SS energy: 16.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1662.325835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.325835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.156394 (E_RNA) where: Base-Base interactions energy: -1100.538 where: short stacking energy: -448.821 Base-Backbone interact. energy: -0.063 local terms energy: -584.555507 where: bonds (distance) C4'-P energy: -123.469 bonds (distance) P-C4' energy: -134.886 flat angles C4'-P-C4' energy: -132.456 flat angles P-C4'-P energy: -74.730 tors. eta vs tors. theta energy: -119.014 Dist. restrs. and SS energy: 22.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1608.306537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.306537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.272336 (E_RNA) where: Base-Base interactions energy: -1085.801 where: short stacking energy: -429.437 Base-Backbone interact. energy: -3.170 local terms energy: -552.301919 where: bonds (distance) C4'-P energy: -110.945 bonds (distance) P-C4' energy: -126.895 flat angles C4'-P-C4' energy: -126.359 flat angles P-C4'-P energy: -74.438 tors. eta vs tors. theta energy: -113.665 Dist. restrs. and SS energy: 32.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2527.389946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.389946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.501258 (E_RNA) where: Base-Base interactions energy: -1731.998 where: short stacking energy: -761.383 Base-Backbone interact. energy: -1.049 local terms energy: -810.454063 where: bonds (distance) C4'-P energy: -155.601 bonds (distance) P-C4' energy: -142.293 flat angles C4'-P-C4' energy: -176.909 flat angles P-C4'-P energy: -117.350 tors. eta vs tors. theta energy: -218.301 Dist. restrs. and SS energy: 16.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2438.239594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.239594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.550422 (E_RNA) where: Base-Base interactions energy: -1657.109 where: short stacking energy: -665.649 Base-Backbone interact. energy: -3.359 local terms energy: -788.082625 where: bonds (distance) C4'-P energy: -155.211 bonds (distance) P-C4' energy: -151.673 flat angles C4'-P-C4' energy: -164.451 flat angles P-C4'-P energy: -124.855 tors. eta vs tors. theta energy: -191.892 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2356.536043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.536043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.106895 (E_RNA) where: Base-Base interactions energy: -1577.557 where: short stacking energy: -681.568 Base-Backbone interact. energy: -4.943 local terms energy: -782.606322 where: bonds (distance) C4'-P energy: -144.322 bonds (distance) P-C4' energy: -146.956 flat angles C4'-P-C4' energy: -167.297 flat angles P-C4'-P energy: -120.055 tors. eta vs tors. theta energy: -203.976 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -2213.952719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.952719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.350112 (E_RNA) where: Base-Base interactions energy: -1502.816 where: short stacking energy: -630.740 Base-Backbone interact. energy: 0.985 local terms energy: -730.518897 where: bonds (distance) C4'-P energy: -140.410 bonds (distance) P-C4' energy: -155.781 flat angles C4'-P-C4' energy: -157.875 flat angles P-C4'-P energy: -80.580 tors. eta vs tors. theta energy: -195.873 Dist. restrs. and SS energy: 18.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -2179.093488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.093488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.667106 (E_RNA) where: Base-Base interactions energy: -1479.983 where: short stacking energy: -614.658 Base-Backbone interact. energy: -6.523 local terms energy: -699.161577 where: bonds (distance) C4'-P energy: -132.854 bonds (distance) P-C4' energy: -140.649 flat angles C4'-P-C4' energy: -151.513 flat angles P-C4'-P energy: -104.232 tors. eta vs tors. theta energy: -169.915 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -2002.803391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.803391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.209591 (E_RNA) where: Base-Base interactions energy: -1363.959 where: short stacking energy: -594.648 Base-Backbone interact. energy: -0.851 local terms energy: -652.399918 where: bonds (distance) C4'-P energy: -135.911 bonds (distance) P-C4' energy: -142.124 flat angles C4'-P-C4' energy: -150.844 flat angles P-C4'-P energy: -76.983 tors. eta vs tors. theta energy: -146.538 Dist. restrs. and SS energy: 14.406 (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: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1847.705073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.705073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.836735 (E_RNA) where: Base-Base interactions energy: -1260.555 where: short stacking energy: -527.524 Base-Backbone interact. energy: -1.037 local terms energy: -599.244468 where: bonds (distance) C4'-P energy: -121.218 bonds (distance) P-C4' energy: -129.009 flat angles C4'-P-C4' energy: -139.108 flat angles P-C4'-P energy: -81.895 tors. eta vs tors. theta energy: -128.014 Dist. restrs. and SS energy: 13.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1734.371110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.371110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.393022 (E_RNA) where: Base-Base interactions energy: -1169.384 where: short stacking energy: -479.486 Base-Backbone interact. energy: 2.875 local terms energy: -595.883554 where: bonds (distance) C4'-P energy: -122.105 bonds (distance) P-C4' energy: -143.162 flat angles C4'-P-C4' energy: -118.008 flat angles P-C4'-P energy: -92.734 tors. eta vs tors. theta energy: -119.875 Dist. restrs. and SS energy: 28.022 (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: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1678.481518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.481518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.064049 (E_RNA) where: Base-Base interactions energy: -1175.861 where: short stacking energy: -485.304 Base-Backbone interact. energy: 6.043 local terms energy: -532.245868 where: bonds (distance) C4'-P energy: -107.316 bonds (distance) P-C4' energy: -115.536 flat angles C4'-P-C4' energy: -119.070 flat angles P-C4'-P energy: -72.768 tors. eta vs tors. theta energy: -117.555 Dist. restrs. and SS energy: 23.583 (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: 27 Temperature: 1.350000 Total energy: -1560.850669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.850669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.542507 (E_RNA) where: Base-Base interactions energy: -1076.659 where: short stacking energy: -441.688 Base-Backbone interact. energy: -0.918 local terms energy: -512.966037 where: bonds (distance) C4'-P energy: -120.884 bonds (distance) P-C4' energy: -104.811 flat angles C4'-P-C4' energy: -137.555 flat angles P-C4'-P energy: -50.849 tors. eta vs tors. theta energy: -98.867 Dist. restrs. and SS energy: 29.692 (S_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: -2509.569199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.569199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.277421 (E_RNA) where: Base-Base interactions energy: -1713.113 where: short stacking energy: -731.332 Base-Backbone interact. energy: -0.834 local terms energy: -816.330146 where: bonds (distance) C4'-P energy: -161.465 bonds (distance) P-C4' energy: -161.629 flat angles C4'-P-C4' energy: -162.701 flat angles P-C4'-P energy: -112.280 tors. eta vs tors. theta energy: -218.255 Dist. restrs. and SS energy: 20.708 (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: 28 Temperature: 0.950000 Total energy: -2456.159997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.159997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.120703 (E_RNA) where: Base-Base interactions energy: -1693.353 where: short stacking energy: -678.385 Base-Backbone interact. energy: -4.441 local terms energy: -769.326639 where: bonds (distance) C4'-P energy: -146.350 bonds (distance) P-C4' energy: -156.381 flat angles C4'-P-C4' energy: -174.023 flat angles P-C4'-P energy: -106.313 tors. eta vs tors. theta energy: -186.260 Dist. restrs. and SS energy: 10.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2332.185363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.185363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.572680 (E_RNA) where: Base-Base interactions energy: -1589.982 where: short stacking energy: -682.212 Base-Backbone interact. energy: -1.644 local terms energy: -747.946095 where: bonds (distance) C4'-P energy: -148.528 bonds (distance) P-C4' energy: -147.221 flat angles C4'-P-C4' energy: -162.239 flat angles P-C4'-P energy: -97.008 tors. eta vs tors. theta energy: -192.950 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -2251.160832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.160832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.579687 (E_RNA) where: Base-Base interactions energy: -1546.777 where: short stacking energy: -652.537 Base-Backbone interact. energy: -2.244 local terms energy: -715.558551 where: bonds (distance) C4'-P energy: -136.063 bonds (distance) P-C4' energy: -144.906 flat angles C4'-P-C4' energy: -151.903 flat angles P-C4'-P energy: -104.297 tors. eta vs tors. theta energy: -178.390 Dist. restrs. and SS energy: 13.419 (S_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: 28 Temperature: 1.100000 Total energy: -2173.044984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.044984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.392243 (E_RNA) where: Base-Base interactions energy: -1489.099 where: short stacking energy: -599.471 Base-Backbone interact. energy: -1.563 local terms energy: -692.729797 where: bonds (distance) C4'-P energy: -123.694 bonds (distance) P-C4' energy: -142.721 flat angles C4'-P-C4' energy: -156.553 flat angles P-C4'-P energy: -91.376 tors. eta vs tors. theta energy: -178.386 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1998.889478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.889478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.342210 (E_RNA) where: Base-Base interactions energy: -1348.442 where: short stacking energy: -540.446 Base-Backbone interact. energy: -1.562 local terms energy: -658.338315 where: bonds (distance) C4'-P energy: -137.180 bonds (distance) P-C4' energy: -164.539 flat angles C4'-P-C4' energy: -135.088 flat angles P-C4'-P energy: -80.154 tors. eta vs tors. theta energy: -141.377 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1883.672357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.672357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.407860 (E_RNA) where: Base-Base interactions energy: -1312.774 where: short stacking energy: -535.950 Base-Backbone interact. energy: -2.664 local terms energy: -578.969347 where: bonds (distance) C4'-P energy: -131.730 bonds (distance) P-C4' energy: -136.529 flat angles C4'-P-C4' energy: -122.079 flat angles P-C4'-P energy: -70.256 tors. eta vs tors. theta energy: -118.374 Dist. restrs. and SS energy: 10.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1732.013657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.013657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.359221 (E_RNA) where: Base-Base interactions energy: -1192.406 where: short stacking energy: -478.252 Base-Backbone interact. energy: -3.206 local terms energy: -563.747593 where: bonds (distance) C4'-P energy: -109.737 bonds (distance) P-C4' energy: -112.611 flat angles C4'-P-C4' energy: -140.389 flat angles P-C4'-P energy: -86.795 tors. eta vs tors. theta energy: -114.216 Dist. restrs. and SS energy: 27.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1692.277454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.277454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.712910 (E_RNA) where: Base-Base interactions energy: -1186.695 where: short stacking energy: -472.345 Base-Backbone interact. energy: 2.635 local terms energy: -541.653322 where: bonds (distance) C4'-P energy: -124.359 bonds (distance) P-C4' energy: -128.318 flat angles C4'-P-C4' energy: -118.172 flat angles P-C4'-P energy: -69.763 tors. eta vs tors. theta energy: -101.042 Dist. restrs. and SS energy: 33.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1570.925196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.925196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.810918 (E_RNA) where: Base-Base interactions energy: -1041.077 where: short stacking energy: -429.199 Base-Backbone interact. energy: -1.564 local terms energy: -550.169552 where: bonds (distance) C4'-P energy: -113.407 bonds (distance) P-C4' energy: -118.545 flat angles C4'-P-C4' energy: -137.111 flat angles P-C4'-P energy: -79.350 tors. eta vs tors. theta energy: -101.757 Dist. restrs. and SS energy: 21.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2497.872059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.872059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.971744 (E_RNA) where: Base-Base interactions energy: -1717.521 where: short stacking energy: -714.735 Base-Backbone interact. energy: -2.206 local terms energy: -794.244415 where: bonds (distance) C4'-P energy: -150.405 bonds (distance) P-C4' energy: -146.842 flat angles C4'-P-C4' energy: -176.923 flat angles P-C4'-P energy: -107.073 tors. eta vs tors. theta energy: -213.002 Dist. restrs. and SS energy: 16.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2476.134470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.134470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.488423 (E_RNA) where: Base-Base interactions energy: -1696.173 where: short stacking energy: -676.842 Base-Backbone interact. energy: -1.100 local terms energy: -788.215651 where: bonds (distance) C4'-P energy: -159.454 bonds (distance) P-C4' energy: -157.066 flat angles C4'-P-C4' energy: -167.965 flat angles P-C4'-P energy: -118.123 tors. eta vs tors. theta energy: -185.607 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: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2356.387351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.387351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.638805 (E_RNA) where: Base-Base interactions energy: -1598.136 where: short stacking energy: -683.623 Base-Backbone interact. energy: -6.404 local terms energy: -759.099172 where: bonds (distance) C4'-P energy: -135.459 bonds (distance) P-C4' energy: -159.888 flat angles C4'-P-C4' energy: -156.055 flat angles P-C4'-P energy: -102.459 tors. eta vs tors. theta energy: -205.238 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -2333.354968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.354968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.418864 (E_RNA) where: Base-Base interactions energy: -1588.058 where: short stacking energy: -674.405 Base-Backbone interact. energy: 3.731 local terms energy: -759.091090 where: bonds (distance) C4'-P energy: -159.256 bonds (distance) P-C4' energy: -147.976 flat angles C4'-P-C4' energy: -155.016 flat angles P-C4'-P energy: -108.107 tors. eta vs tors. theta energy: -188.735 Dist. restrs. and SS energy: 10.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -2155.602764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.602764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.059506 (E_RNA) where: Base-Base interactions energy: -1431.874 where: short stacking energy: -614.798 Base-Backbone interact. energy: -3.184 local terms energy: -734.001262 where: bonds (distance) C4'-P energy: -151.631 bonds (distance) P-C4' energy: -138.231 flat angles C4'-P-C4' energy: -159.435 flat angles P-C4'-P energy: -107.450 tors. eta vs tors. theta energy: -177.254 Dist. restrs. and SS energy: 13.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -2016.572465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.572465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.176588 (E_RNA) where: Base-Base interactions energy: -1381.406 where: short stacking energy: -564.295 Base-Backbone interact. energy: -1.448 local terms energy: -641.322768 where: bonds (distance) C4'-P energy: -123.169 bonds (distance) P-C4' energy: -129.222 flat angles C4'-P-C4' energy: -155.115 flat angles P-C4'-P energy: -96.895 tors. eta vs tors. theta energy: -136.922 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1893.505943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.505943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.888661 (E_RNA) where: Base-Base interactions energy: -1294.966 where: short stacking energy: -534.316 Base-Backbone interact. energy: -0.652 local terms energy: -612.270446 where: bonds (distance) C4'-P energy: -129.993 bonds (distance) P-C4' energy: -130.946 flat angles C4'-P-C4' energy: -121.609 flat angles P-C4'-P energy: -91.480 tors. eta vs tors. theta energy: -138.243 Dist. restrs. and SS energy: 14.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1772.405171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.405171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.085108 (E_RNA) where: Base-Base interactions energy: -1203.020 where: short stacking energy: -498.968 Base-Backbone interact. energy: 2.515 local terms energy: -596.579830 where: bonds (distance) C4'-P energy: -124.988 bonds (distance) P-C4' energy: -144.834 flat angles C4'-P-C4' energy: -147.476 flat angles P-C4'-P energy: -64.470 tors. eta vs tors. theta energy: -114.812 Dist. restrs. and SS energy: 24.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1680.647071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.647071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.262348 (E_RNA) where: Base-Base interactions energy: -1129.440 where: short stacking energy: -435.863 Base-Backbone interact. energy: 0.041 local terms energy: -571.862914 where: bonds (distance) C4'-P energy: -134.254 bonds (distance) P-C4' energy: -127.458 flat angles C4'-P-C4' energy: -123.042 flat angles P-C4'-P energy: -87.197 tors. eta vs tors. theta energy: -99.913 Dist. restrs. and SS energy: 20.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1616.768931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.768931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.664652 (E_RNA) where: Base-Base interactions energy: -1104.754 where: short stacking energy: -451.768 Base-Backbone interact. energy: -0.222 local terms energy: -531.689003 where: bonds (distance) C4'-P energy: -99.665 bonds (distance) P-C4' energy: -136.506 flat angles C4'-P-C4' energy: -138.691 flat angles P-C4'-P energy: -45.675 tors. eta vs tors. theta energy: -111.153 Dist. restrs. and SS energy: 19.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2477.981309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.981309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.061420 (E_RNA) where: Base-Base interactions energy: -1677.973 where: short stacking energy: -706.250 Base-Backbone interact. energy: -3.473 local terms energy: -816.615582 where: bonds (distance) C4'-P energy: -159.326 bonds (distance) P-C4' energy: -164.408 flat angles C4'-P-C4' energy: -174.658 flat angles P-C4'-P energy: -107.845 tors. eta vs tors. theta energy: -210.380 Dist. restrs. and SS energy: 20.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2450.896534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.896534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.365065 (E_RNA) where: Base-Base interactions energy: -1687.301 where: short stacking energy: -685.074 Base-Backbone interact. energy: -4.411 local terms energy: -764.652475 where: bonds (distance) C4'-P energy: -148.538 bonds (distance) P-C4' energy: -136.604 flat angles C4'-P-C4' energy: -174.820 flat angles P-C4'-P energy: -104.424 tors. eta vs tors. theta energy: -200.267 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2348.420467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.420467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.463053 (E_RNA) where: Base-Base interactions energy: -1580.614 where: short stacking energy: -687.090 Base-Backbone interact. energy: -1.101 local terms energy: -770.747872 where: bonds (distance) C4'-P energy: -162.271 bonds (distance) P-C4' energy: -145.547 flat angles C4'-P-C4' energy: -170.225 flat angles P-C4'-P energy: -102.124 tors. eta vs tors. theta energy: -190.580 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -2301.747224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.747224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.140398 (E_RNA) where: Base-Base interactions energy: -1573.043 where: short stacking energy: -617.771 Base-Backbone interact. energy: -5.079 local terms energy: -734.017973 where: bonds (distance) C4'-P energy: -143.877 bonds (distance) P-C4' energy: -149.393 flat angles C4'-P-C4' energy: -161.299 flat angles P-C4'-P energy: -94.668 tors. eta vs tors. theta energy: -184.781 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -2201.832270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.832270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.030715 (E_RNA) where: Base-Base interactions energy: -1503.093 where: short stacking energy: -641.204 Base-Backbone interact. energy: -1.764 local terms energy: -709.174092 where: bonds (distance) C4'-P energy: -141.392 bonds (distance) P-C4' energy: -141.018 flat angles C4'-P-C4' energy: -150.779 flat angles P-C4'-P energy: -83.849 tors. eta vs tors. theta energy: -192.136 Dist. restrs. and SS energy: 12.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -2045.689253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.689253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.311726 (E_RNA) where: Base-Base interactions energy: -1414.692 where: short stacking energy: -598.806 Base-Backbone interact. energy: 0.222 local terms energy: -643.841245 where: bonds (distance) C4'-P energy: -127.271 bonds (distance) P-C4' energy: -144.796 flat angles C4'-P-C4' energy: -151.771 flat angles P-C4'-P energy: -66.388 tors. eta vs tors. theta energy: -153.615 Dist. restrs. and SS energy: 12.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1891.569326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.569326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.161248 (E_RNA) where: Base-Base interactions energy: -1277.254 where: short stacking energy: -539.454 Base-Backbone interact. energy: 1.035 local terms energy: -636.941759 where: bonds (distance) C4'-P energy: -136.124 bonds (distance) P-C4' energy: -124.662 flat angles C4'-P-C4' energy: -142.683 flat angles P-C4'-P energy: -90.156 tors. eta vs tors. theta energy: -143.317 Dist. restrs. and SS energy: 21.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1800.121290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.121290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.820921 (E_RNA) where: Base-Base interactions energy: -1210.540 where: short stacking energy: -516.359 Base-Backbone interact. energy: -2.334 local terms energy: -610.946572 where: bonds (distance) C4'-P energy: -121.524 bonds (distance) P-C4' energy: -133.292 flat angles C4'-P-C4' energy: -148.883 flat angles P-C4'-P energy: -80.948 tors. eta vs tors. theta energy: -126.299 Dist. restrs. and SS energy: 23.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1688.579067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.579067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.597972 (E_RNA) where: Base-Base interactions energy: -1084.391 where: short stacking energy: -426.381 Base-Backbone interact. energy: -4.482 local terms energy: -614.725047 where: bonds (distance) C4'-P energy: -132.932 bonds (distance) P-C4' energy: -142.830 flat angles C4'-P-C4' energy: -126.958 flat angles P-C4'-P energy: -93.608 tors. eta vs tors. theta energy: -118.396 Dist. restrs. and SS energy: 15.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1681.519163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.519163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.041754 (E_RNA) where: Base-Base interactions energy: -1155.652 where: short stacking energy: -487.156 Base-Backbone interact. energy: -3.948 local terms energy: -554.441755 where: bonds (distance) C4'-P energy: -109.628 bonds (distance) P-C4' energy: -134.497 flat angles C4'-P-C4' energy: -124.049 flat angles P-C4'-P energy: -70.412 tors. eta vs tors. theta energy: -115.856 Dist. restrs. and SS energy: 32.523 (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: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2467.638198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.638198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.347467 (E_RNA) where: Base-Base interactions energy: -1672.769 where: short stacking energy: -693.853 Base-Backbone interact. energy: -3.437 local terms energy: -807.141364 where: bonds (distance) C4'-P energy: -161.927 bonds (distance) P-C4' energy: -162.138 flat angles C4'-P-C4' energy: -176.708 flat angles P-C4'-P energy: -97.720 tors. eta vs tors. theta energy: -208.648 Dist. restrs. and SS energy: 15.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2443.215124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.215124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.069572 (E_RNA) where: Base-Base interactions energy: -1687.873 where: short stacking energy: -711.206 Base-Backbone interact. energy: 0.645 local terms energy: -765.841568 where: bonds (distance) C4'-P energy: -141.836 bonds (distance) P-C4' energy: -155.027 flat angles C4'-P-C4' energy: -175.055 flat angles P-C4'-P energy: -103.534 tors. eta vs tors. theta energy: -190.391 Dist. restrs. and SS energy: 9.854 (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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2349.766024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.766024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.895205 (E_RNA) where: Base-Base interactions energy: -1591.816 where: short stacking energy: -650.123 Base-Backbone interact. energy: -0.911 local terms energy: -762.168832 where: bonds (distance) C4'-P energy: -141.278 bonds (distance) P-C4' energy: -153.387 flat angles C4'-P-C4' energy: -165.135 flat angles P-C4'-P energy: -123.854 tors. eta vs tors. theta energy: -178.514 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2329.288051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.288051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.404332 (E_RNA) where: Base-Base interactions energy: -1619.608 where: short stacking energy: -666.573 Base-Backbone interact. energy: -2.257 local terms energy: -718.539478 where: bonds (distance) C4'-P energy: -120.786 bonds (distance) P-C4' energy: -160.534 flat angles C4'-P-C4' energy: -157.007 flat angles P-C4'-P energy: -99.447 tors. eta vs tors. theta energy: -180.766 Dist. restrs. and SS energy: 11.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -2167.497082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.497082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.264770 (E_RNA) where: Base-Base interactions energy: -1504.958 where: short stacking energy: -601.096 Base-Backbone interact. energy: -0.790 local terms energy: -679.516584 where: bonds (distance) C4'-P energy: -120.524 bonds (distance) P-C4' energy: -157.616 flat angles C4'-P-C4' energy: -150.469 flat angles P-C4'-P energy: -85.655 tors. eta vs tors. theta energy: -165.253 Dist. restrs. and SS energy: 17.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -2109.266769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.266769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.268293 (E_RNA) where: Base-Base interactions energy: -1427.468 where: short stacking energy: -596.999 Base-Backbone interact. energy: 8.188 local terms energy: -699.988197 where: bonds (distance) C4'-P energy: -134.175 bonds (distance) P-C4' energy: -144.408 flat angles C4'-P-C4' energy: -144.570 flat angles P-C4'-P energy: -107.691 tors. eta vs tors. theta energy: -169.144 Dist. restrs. and SS energy: 10.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1877.528965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.528965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.759862 (E_RNA) where: Base-Base interactions energy: -1261.644 where: short stacking energy: -516.581 Base-Backbone interact. energy: -0.750 local terms energy: -628.366478 where: bonds (distance) C4'-P energy: -133.588 bonds (distance) P-C4' energy: -139.709 flat angles C4'-P-C4' energy: -145.249 flat angles P-C4'-P energy: -85.585 tors. eta vs tors. theta energy: -124.236 Dist. restrs. and SS energy: 13.231 (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: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1730.372959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.372959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.551492 (E_RNA) where: Base-Base interactions energy: -1187.964 where: short stacking energy: -476.043 Base-Backbone interact. energy: -1.845 local terms energy: -554.742249 where: bonds (distance) C4'-P energy: -106.037 bonds (distance) P-C4' energy: -128.463 flat angles C4'-P-C4' energy: -128.394 flat angles P-C4'-P energy: -80.021 tors. eta vs tors. theta energy: -111.829 Dist. restrs. and SS energy: 14.179 (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: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1724.324685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.324685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.877759 (E_RNA) where: Base-Base interactions energy: -1169.295 where: short stacking energy: -484.887 Base-Backbone interact. energy: -2.498 local terms energy: -566.084762 where: bonds (distance) C4'-P energy: -113.616 bonds (distance) P-C4' energy: -142.172 flat angles C4'-P-C4' energy: -132.287 flat angles P-C4'-P energy: -61.867 tors. eta vs tors. theta energy: -116.143 Dist. restrs. and SS energy: 13.553 (S_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: 31 Temperature: 1.350000 Total energy: -1624.230356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.230356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.747963 (E_RNA) where: Base-Base interactions energy: -1090.441 where: short stacking energy: -441.925 Base-Backbone interact. energy: 6.285 local terms energy: -559.592466 where: bonds (distance) C4'-P energy: -104.823 bonds (distance) P-C4' energy: -141.790 flat angles C4'-P-C4' energy: -123.559 flat angles P-C4'-P energy: -82.053 tors. eta vs tors. theta energy: -107.368 Dist. restrs. and SS energy: 19.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2555.950072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.950072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.123227 (E_RNA) where: Base-Base interactions energy: -1734.236 where: short stacking energy: -727.440 Base-Backbone interact. energy: -3.257 local terms energy: -825.630346 where: bonds (distance) C4'-P energy: -168.703 bonds (distance) P-C4' energy: -163.698 flat angles C4'-P-C4' energy: -175.315 flat angles P-C4'-P energy: -115.085 tors. eta vs tors. theta energy: -202.830 Dist. restrs. and SS energy: 7.173 (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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2424.681468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.681468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.578405 (E_RNA) where: Base-Base interactions energy: -1662.498 where: short stacking energy: -699.897 Base-Backbone interact. energy: -3.503 local terms energy: -776.577186 where: bonds (distance) C4'-P energy: -156.595 bonds (distance) P-C4' energy: -144.188 flat angles C4'-P-C4' energy: -168.344 flat angles P-C4'-P energy: -113.133 tors. eta vs tors. theta energy: -194.317 Dist. restrs. and SS energy: 17.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2372.314791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.314791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.079585 (E_RNA) where: Base-Base interactions energy: -1616.542 where: short stacking energy: -692.496 Base-Backbone interact. energy: -3.827 local terms energy: -757.710883 where: bonds (distance) C4'-P energy: -139.011 bonds (distance) P-C4' energy: -155.792 flat angles C4'-P-C4' energy: -176.444 flat angles P-C4'-P energy: -109.846 tors. eta vs tors. theta energy: -176.618 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -2307.398723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.398723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.231933 (E_RNA) where: Base-Base interactions energy: -1578.037 where: short stacking energy: -681.030 Base-Backbone interact. energy: -3.408 local terms energy: -735.786543 where: bonds (distance) C4'-P energy: -135.971 bonds (distance) P-C4' energy: -160.437 flat angles C4'-P-C4' energy: -157.048 flat angles P-C4'-P energy: -89.096 tors. eta vs tors. theta energy: -193.235 Dist. restrs. and SS energy: 9.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -2194.778131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.778131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.295232 (E_RNA) where: Base-Base interactions energy: -1514.246 where: short stacking energy: -622.198 Base-Backbone interact. energy: 5.169 local terms energy: -702.218259 where: bonds (distance) C4'-P energy: -132.759 bonds (distance) P-C4' energy: -125.362 flat angles C4'-P-C4' energy: -163.560 flat angles P-C4'-P energy: -104.105 tors. eta vs tors. theta energy: -176.432 Dist. restrs. and SS energy: 16.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -2005.795604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.795604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.650440 (E_RNA) where: Base-Base interactions energy: -1355.720 where: short stacking energy: -568.818 Base-Backbone interact. energy: -0.904 local terms energy: -661.026184 where: bonds (distance) C4'-P energy: -139.370 bonds (distance) P-C4' energy: -145.978 flat angles C4'-P-C4' energy: -142.145 flat angles P-C4'-P energy: -94.531 tors. eta vs tors. theta energy: -139.003 Dist. restrs. and SS energy: 11.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1927.446164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.446164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.060929 (E_RNA) where: Base-Base interactions energy: -1298.105 where: short stacking energy: -531.549 Base-Backbone interact. energy: 2.237 local terms energy: -639.192570 where: bonds (distance) C4'-P energy: -127.632 bonds (distance) P-C4' energy: -136.545 flat angles C4'-P-C4' energy: -146.201 flat angles P-C4'-P energy: -91.908 tors. eta vs tors. theta energy: -136.905 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1807.528083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.528083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.681676 (E_RNA) where: Base-Base interactions energy: -1192.355 where: short stacking energy: -497.416 Base-Backbone interact. energy: -3.325 local terms energy: -624.001551 where: bonds (distance) C4'-P energy: -125.077 bonds (distance) P-C4' energy: -139.363 flat angles C4'-P-C4' energy: -134.312 flat angles P-C4'-P energy: -90.069 tors. eta vs tors. theta energy: -135.180 Dist. restrs. and SS energy: 12.154 (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: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1665.116759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.116759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.262821 (E_RNA) where: Base-Base interactions energy: -1157.098 where: short stacking energy: -464.508 Base-Backbone interact. energy: 3.614 local terms energy: -533.778141 where: bonds (distance) C4'-P energy: -107.542 bonds (distance) P-C4' energy: -131.646 flat angles C4'-P-C4' energy: -105.164 flat angles P-C4'-P energy: -84.460 tors. eta vs tors. theta energy: -104.966 Dist. restrs. and SS energy: 22.146 (S_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: 32 Temperature: 1.350000 Total energy: -1587.766169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.766169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.998233 (E_RNA) where: Base-Base interactions energy: -1090.216 where: short stacking energy: -446.192 Base-Backbone interact. energy: 2.130 local terms energy: -525.912255 where: bonds (distance) C4'-P energy: -118.895 bonds (distance) P-C4' energy: -122.950 flat angles C4'-P-C4' energy: -123.317 flat angles P-C4'-P energy: -78.396 tors. eta vs tors. theta energy: -82.354 Dist. restrs. and SS energy: 26.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2505.480750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.480750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.202539 (E_RNA) where: Base-Base interactions energy: -1725.268 where: short stacking energy: -703.112 Base-Backbone interact. energy: -2.677 local terms energy: -787.257018 where: bonds (distance) C4'-P energy: -143.116 bonds (distance) P-C4' energy: -156.212 flat angles C4'-P-C4' energy: -183.206 flat angles P-C4'-P energy: -93.930 tors. eta vs tors. theta energy: -210.792 Dist. restrs. and SS energy: 9.722 (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: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2475.336431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.336431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.486781 (E_RNA) where: Base-Base interactions energy: -1685.408 where: short stacking energy: -706.260 Base-Backbone interact. energy: -4.661 local terms energy: -790.418056 where: bonds (distance) C4'-P energy: -141.355 bonds (distance) P-C4' energy: -164.562 flat angles C4'-P-C4' energy: -172.166 flat angles P-C4'-P energy: -116.002 tors. eta vs tors. theta energy: -196.332 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2363.151833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.151833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.554713 (E_RNA) where: Base-Base interactions energy: -1610.417 where: short stacking energy: -658.021 Base-Backbone interact. energy: -0.544 local terms energy: -768.593733 where: bonds (distance) C4'-P energy: -168.827 bonds (distance) P-C4' energy: -130.897 flat angles C4'-P-C4' energy: -158.044 flat angles P-C4'-P energy: -106.988 tors. eta vs tors. theta energy: -203.838 Dist. restrs. and SS energy: 16.403 (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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2357.148467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.148467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.080010 (E_RNA) where: Base-Base interactions energy: -1615.690 where: short stacking energy: -663.201 Base-Backbone interact. energy: -2.601 local terms energy: -751.788711 where: bonds (distance) C4'-P energy: -143.909 bonds (distance) P-C4' energy: -149.094 flat angles C4'-P-C4' energy: -163.821 flat angles P-C4'-P energy: -96.535 tors. eta vs tors. theta energy: -198.430 Dist. restrs. and SS energy: 12.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -2207.154868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.154868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.627292 (E_RNA) where: Base-Base interactions energy: -1532.582 where: short stacking energy: -659.534 Base-Backbone interact. energy: -0.778 local terms energy: -686.267106 where: bonds (distance) C4'-P energy: -118.127 bonds (distance) P-C4' energy: -126.197 flat angles C4'-P-C4' energy: -160.538 flat angles P-C4'-P energy: -93.540 tors. eta vs tors. theta energy: -187.865 Dist. restrs. and SS energy: 12.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -2076.178579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.178579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.721522 (E_RNA) where: Base-Base interactions energy: -1404.741 where: short stacking energy: -588.078 Base-Backbone interact. energy: -3.725 local terms energy: -677.255519 where: bonds (distance) C4'-P energy: -125.697 bonds (distance) P-C4' energy: -160.914 flat angles C4'-P-C4' energy: -145.748 flat angles P-C4'-P energy: -93.615 tors. eta vs tors. theta energy: -151.281 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1873.242375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.242375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.662473 (E_RNA) where: Base-Base interactions energy: -1258.025 where: short stacking energy: -499.767 Base-Backbone interact. energy: -3.434 local terms energy: -633.202576 where: bonds (distance) C4'-P energy: -144.776 bonds (distance) P-C4' energy: -137.493 flat angles C4'-P-C4' energy: -146.016 flat angles P-C4'-P energy: -82.424 tors. eta vs tors. theta energy: -122.494 Dist. restrs. and SS energy: 21.420 (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: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1770.496694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.496694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.715957 (E_RNA) where: Base-Base interactions energy: -1190.572 where: short stacking energy: -481.929 Base-Backbone interact. energy: 0.635 local terms energy: -593.778546 where: bonds (distance) C4'-P energy: -119.402 bonds (distance) P-C4' energy: -135.056 flat angles C4'-P-C4' energy: -134.339 flat angles P-C4'-P energy: -104.253 tors. eta vs tors. theta energy: -100.728 Dist. restrs. and SS energy: 13.219 (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: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1728.355884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.355884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.492574 (E_RNA) where: Base-Base interactions energy: -1176.095 where: short stacking energy: -504.044 Base-Backbone interact. energy: 3.453 local terms energy: -580.850262 where: bonds (distance) C4'-P energy: -112.880 bonds (distance) P-C4' energy: -125.958 flat angles C4'-P-C4' energy: -129.727 flat angles P-C4'-P energy: -93.342 tors. eta vs tors. theta energy: -118.944 Dist. restrs. and SS energy: 25.137 (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: 33 Temperature: 1.350000 Total energy: -1655.571476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.571476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.487871 (E_RNA) where: Base-Base interactions energy: -1145.116 where: short stacking energy: -455.726 Base-Backbone interact. energy: -0.618 local terms energy: -519.754280 where: bonds (distance) C4'-P energy: -110.678 bonds (distance) P-C4' energy: -120.002 flat angles C4'-P-C4' energy: -109.422 flat angles P-C4'-P energy: -76.544 tors. eta vs tors. theta energy: -103.109 Dist. restrs. and SS energy: 9.916 (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: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2555.697631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.697631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.949569 (E_RNA) where: Base-Base interactions energy: -1776.957 where: short stacking energy: -742.266 Base-Backbone interact. energy: -0.627 local terms energy: -787.365505 where: bonds (distance) C4'-P energy: -154.693 bonds (distance) P-C4' energy: -145.063 flat angles C4'-P-C4' energy: -174.917 flat angles P-C4'-P energy: -107.282 tors. eta vs tors. theta energy: -205.410 Dist. restrs. and SS energy: 9.252 (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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2513.725008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.725008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.663828 (E_RNA) where: Base-Base interactions energy: -1738.655 where: short stacking energy: -727.187 Base-Backbone interact. energy: -6.150 local terms energy: -773.859306 where: bonds (distance) C4'-P energy: -136.297 bonds (distance) P-C4' energy: -153.496 flat angles C4'-P-C4' energy: -164.018 flat angles P-C4'-P energy: -123.891 tors. eta vs tors. theta energy: -196.157 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2413.732106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.732106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.875117 (E_RNA) where: Base-Base interactions energy: -1641.767 where: short stacking energy: -672.090 Base-Backbone interact. energy: 3.084 local terms energy: -783.191298 where: bonds (distance) C4'-P energy: -149.400 bonds (distance) P-C4' energy: -145.564 flat angles C4'-P-C4' energy: -173.121 flat angles P-C4'-P energy: -106.710 tors. eta vs tors. theta energy: -208.395 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2293.888759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.888759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.843471 (E_RNA) where: Base-Base interactions energy: -1569.523 where: short stacking energy: -657.776 Base-Backbone interact. energy: -3.686 local terms energy: -736.634730 where: bonds (distance) C4'-P energy: -149.350 bonds (distance) P-C4' energy: -156.025 flat angles C4'-P-C4' energy: -138.374 flat angles P-C4'-P energy: -102.024 tors. eta vs tors. theta energy: -190.861 Dist. restrs. and SS energy: 15.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -2200.499426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.499426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.590473 (E_RNA) where: Base-Base interactions energy: -1488.927 where: short stacking energy: -607.605 Base-Backbone interact. energy: -2.750 local terms energy: -728.913456 where: bonds (distance) C4'-P energy: -136.243 bonds (distance) P-C4' energy: -140.376 flat angles C4'-P-C4' energy: -166.437 flat angles P-C4'-P energy: -100.876 tors. eta vs tors. theta energy: -184.982 Dist. restrs. and SS energy: 20.091 (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: 34 Temperature: 1.150000 Total energy: -2046.111593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.111593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.694450 (E_RNA) where: Base-Base interactions energy: -1415.134 where: short stacking energy: -610.196 Base-Backbone interact. energy: -2.892 local terms energy: -644.667703 where: bonds (distance) C4'-P energy: -126.251 bonds (distance) P-C4' energy: -120.157 flat angles C4'-P-C4' energy: -166.920 flat angles P-C4'-P energy: -78.029 tors. eta vs tors. theta energy: -153.312 Dist. restrs. and SS energy: 16.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1839.403788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.403788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.276245 (E_RNA) where: Base-Base interactions energy: -1229.179 where: short stacking energy: -499.233 Base-Backbone interact. energy: -6.512 local terms energy: -629.585445 where: bonds (distance) C4'-P energy: -124.558 bonds (distance) P-C4' energy: -150.637 flat angles C4'-P-C4' energy: -134.896 flat angles P-C4'-P energy: -86.696 tors. eta vs tors. theta energy: -132.798 Dist. restrs. and SS energy: 25.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1822.721302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.721302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.980062 (E_RNA) where: Base-Base interactions energy: -1215.640 where: short stacking energy: -501.118 Base-Backbone interact. energy: 1.176 local terms energy: -626.516330 where: bonds (distance) C4'-P energy: -136.855 bonds (distance) P-C4' energy: -141.012 flat angles C4'-P-C4' energy: -143.161 flat angles P-C4'-P energy: -102.382 tors. eta vs tors. theta energy: -103.106 Dist. restrs. and SS energy: 18.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1770.056380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.056380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.144526 (E_RNA) where: Base-Base interactions energy: -1208.861 where: short stacking energy: -486.448 Base-Backbone interact. energy: -2.011 local terms energy: -584.272503 where: bonds (distance) C4'-P energy: -109.129 bonds (distance) P-C4' energy: -134.220 flat angles C4'-P-C4' energy: -139.021 flat angles P-C4'-P energy: -84.514 tors. eta vs tors. theta energy: -117.389 Dist. restrs. and SS energy: 25.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1631.775769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.775769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.402265 (E_RNA) where: Base-Base interactions energy: -1107.390 where: short stacking energy: -439.366 Base-Backbone interact. energy: -4.307 local terms energy: -548.705952 where: bonds (distance) C4'-P energy: -124.147 bonds (distance) P-C4' energy: -129.127 flat angles C4'-P-C4' energy: -131.716 flat angles P-C4'-P energy: -65.821 tors. eta vs tors. theta energy: -97.894 Dist. restrs. and SS energy: 28.626 (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: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2571.060405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.060405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.816749 (E_RNA) where: Base-Base interactions energy: -1776.341 where: short stacking energy: -742.072 Base-Backbone interact. energy: -4.272 local terms energy: -798.203502 where: bonds (distance) C4'-P energy: -145.070 bonds (distance) P-C4' energy: -156.080 flat angles C4'-P-C4' energy: -168.568 flat angles P-C4'-P energy: -117.407 tors. eta vs tors. theta energy: -211.078 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2462.343932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.343932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.583537 (E_RNA) where: Base-Base interactions energy: -1682.982 where: short stacking energy: -722.757 Base-Backbone interact. energy: -2.662 local terms energy: -783.939900 where: bonds (distance) C4'-P energy: -134.212 bonds (distance) P-C4' energy: -158.611 flat angles C4'-P-C4' energy: -168.761 flat angles P-C4'-P energy: -116.699 tors. eta vs tors. theta energy: -205.657 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2457.817586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.817586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.940848 (E_RNA) where: Base-Base interactions energy: -1689.491 where: short stacking energy: -727.223 Base-Backbone interact. energy: 1.582 local terms energy: -781.031818 where: bonds (distance) C4'-P energy: -144.639 bonds (distance) P-C4' energy: -145.260 flat angles C4'-P-C4' energy: -156.982 flat angles P-C4'-P energy: -119.567 tors. eta vs tors. theta energy: -214.584 Dist. restrs. and SS energy: 11.123 (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: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2341.999425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.999425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.338581 (E_RNA) where: Base-Base interactions energy: -1609.661 where: short stacking energy: -680.090 Base-Backbone interact. energy: 4.238 local terms energy: -751.915547 where: bonds (distance) C4'-P energy: -136.775 bonds (distance) P-C4' energy: -146.083 flat angles C4'-P-C4' energy: -156.338 flat angles P-C4'-P energy: -108.976 tors. eta vs tors. theta energy: -203.743 Dist. restrs. and SS energy: 15.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -2180.366433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.366433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.107852 (E_RNA) where: Base-Base interactions energy: -1507.133 where: short stacking energy: -605.225 Base-Backbone interact. energy: -3.287 local terms energy: -687.688524 where: bonds (distance) C4'-P energy: -148.814 bonds (distance) P-C4' energy: -132.043 flat angles C4'-P-C4' energy: -152.829 flat angles P-C4'-P energy: -88.191 tors. eta vs tors. theta energy: -165.811 Dist. restrs. and SS energy: 17.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -2037.009027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.009027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.993674 (E_RNA) where: Base-Base interactions energy: -1386.675 where: short stacking energy: -580.511 Base-Backbone interact. energy: -4.471 local terms energy: -652.847802 where: bonds (distance) C4'-P energy: -131.776 bonds (distance) P-C4' energy: -128.861 flat angles C4'-P-C4' energy: -142.157 flat angles P-C4'-P energy: -110.948 tors. eta vs tors. theta energy: -139.106 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1918.882653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.882653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.443268 (E_RNA) where: Base-Base interactions energy: -1288.042 where: short stacking energy: -556.548 Base-Backbone interact. energy: 1.925 local terms energy: -649.325587 where: bonds (distance) C4'-P energy: -132.749 bonds (distance) P-C4' energy: -130.294 flat angles C4'-P-C4' energy: -137.171 flat angles P-C4'-P energy: -96.159 tors. eta vs tors. theta energy: -152.953 Dist. restrs. and SS energy: 16.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1818.415468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.415468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.380751 (E_RNA) where: Base-Base interactions energy: -1232.261 where: short stacking energy: -492.713 Base-Backbone interact. energy: -2.939 local terms energy: -600.180676 where: bonds (distance) C4'-P energy: -119.560 bonds (distance) P-C4' energy: -128.576 flat angles C4'-P-C4' energy: -132.330 flat angles P-C4'-P energy: -95.734 tors. eta vs tors. theta energy: -123.980 Dist. restrs. and SS energy: 16.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1644.589923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.589923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.205456 (E_RNA) where: Base-Base interactions energy: -1137.010 where: short stacking energy: -446.823 Base-Backbone interact. energy: -1.443 local terms energy: -523.752424 where: bonds (distance) C4'-P energy: -125.613 bonds (distance) P-C4' energy: -124.241 flat angles C4'-P-C4' energy: -103.825 flat angles P-C4'-P energy: -66.407 tors. eta vs tors. theta energy: -103.667 Dist. restrs. and SS energy: 17.616 (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: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1694.383847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.383847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.848082 (E_RNA) where: Base-Base interactions energy: -1163.783 where: short stacking energy: -480.023 Base-Backbone interact. energy: -1.204 local terms energy: -548.860931 where: bonds (distance) C4'-P energy: -126.779 bonds (distance) P-C4' energy: -124.386 flat angles C4'-P-C4' energy: -119.480 flat angles P-C4'-P energy: -65.236 tors. eta vs tors. theta energy: -112.980 Dist. restrs. and SS energy: 19.464 (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: 36 Temperature: 0.900000 Total energy: -2557.640122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.640122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.322684 (E_RNA) where: Base-Base interactions energy: -1796.393 where: short stacking energy: -733.707 Base-Backbone interact. energy: -1.557 local terms energy: -768.372087 where: bonds (distance) C4'-P energy: -136.555 bonds (distance) P-C4' energy: -138.773 flat angles C4'-P-C4' energy: -166.573 flat angles P-C4'-P energy: -121.415 tors. eta vs tors. theta energy: -205.057 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2478.591834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.591834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.297494 (E_RNA) where: Base-Base interactions energy: -1719.684 where: short stacking energy: -709.889 Base-Backbone interact. energy: -3.701 local terms energy: -758.912690 where: bonds (distance) C4'-P energy: -131.076 bonds (distance) P-C4' energy: -146.808 flat angles C4'-P-C4' energy: -179.265 flat angles P-C4'-P energy: -98.355 tors. eta vs tors. theta energy: -203.409 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2418.601389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.601389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.923261 (E_RNA) where: Base-Base interactions energy: -1669.295 where: short stacking energy: -704.802 Base-Backbone interact. energy: 0.465 local terms energy: -765.092433 where: bonds (distance) C4'-P energy: -152.600 bonds (distance) P-C4' energy: -141.503 flat angles C4'-P-C4' energy: -152.919 flat angles P-C4'-P energy: -106.717 tors. eta vs tors. theta energy: -211.354 Dist. restrs. and SS energy: 15.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2330.721855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.721855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.974213 (E_RNA) where: Base-Base interactions energy: -1613.441 where: short stacking energy: -674.528 Base-Backbone interact. energy: -3.938 local terms energy: -720.595070 where: bonds (distance) C4'-P energy: -125.922 bonds (distance) P-C4' energy: -141.160 flat angles C4'-P-C4' energy: -156.313 flat angles P-C4'-P energy: -93.905 tors. eta vs tors. theta energy: -203.295 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2173.546394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.546394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.628256 (E_RNA) where: Base-Base interactions energy: -1487.739 where: short stacking energy: -605.482 Base-Backbone interact. energy: 2.595 local terms energy: -713.484478 where: bonds (distance) C4'-P energy: -146.274 bonds (distance) P-C4' energy: -141.377 flat angles C4'-P-C4' energy: -159.784 flat angles P-C4'-P energy: -94.735 tors. eta vs tors. theta energy: -171.315 Dist. restrs. and SS energy: 25.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -2068.166485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.166485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.050381 (E_RNA) where: Base-Base interactions energy: -1419.579 where: short stacking energy: -589.486 Base-Backbone interact. energy: 1.632 local terms energy: -657.103482 where: bonds (distance) C4'-P energy: -122.718 bonds (distance) P-C4' energy: -130.028 flat angles C4'-P-C4' energy: -153.272 flat angles P-C4'-P energy: -101.557 tors. eta vs tors. theta energy: -149.528 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1884.380643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.380643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.900114 (E_RNA) where: Base-Base interactions energy: -1285.870 where: short stacking energy: -516.287 Base-Backbone interact. energy: -0.696 local terms energy: -610.333888 where: bonds (distance) C4'-P energy: -111.541 bonds (distance) P-C4' energy: -136.666 flat angles C4'-P-C4' energy: -138.652 flat angles P-C4'-P energy: -97.134 tors. eta vs tors. theta energy: -126.341 Dist. restrs. and SS energy: 12.519 (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: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1778.440953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.440953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.725009 (E_RNA) where: Base-Base interactions energy: -1173.018 where: short stacking energy: -478.829 Base-Backbone interact. energy: -1.600 local terms energy: -622.107353 where: bonds (distance) C4'-P energy: -127.713 bonds (distance) P-C4' energy: -129.110 flat angles C4'-P-C4' energy: -147.294 flat angles P-C4'-P energy: -99.745 tors. eta vs tors. theta energy: -118.244 Dist. restrs. and SS energy: 18.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1809.078582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.078582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.822893 (E_RNA) where: Base-Base interactions energy: -1252.375 where: short stacking energy: -494.371 Base-Backbone interact. energy: 3.046 local terms energy: -574.493785 where: bonds (distance) C4'-P energy: -103.476 bonds (distance) P-C4' energy: -141.995 flat angles C4'-P-C4' energy: -128.755 flat angles P-C4'-P energy: -84.879 tors. eta vs tors. theta energy: -115.390 Dist. restrs. and SS energy: 14.744 (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: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1623.586957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.586957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.925945 (E_RNA) where: Base-Base interactions energy: -1104.023 where: short stacking energy: -466.840 Base-Backbone interact. energy: -3.941 local terms energy: -539.961506 where: bonds (distance) C4'-P energy: -118.048 bonds (distance) P-C4' energy: -95.194 flat angles C4'-P-C4' energy: -116.253 flat angles P-C4'-P energy: -86.232 tors. eta vs tors. theta energy: -124.235 Dist. restrs. and SS energy: 24.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2553.424163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.424163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.944644 (E_RNA) where: Base-Base interactions energy: -1750.902 where: short stacking energy: -714.675 Base-Backbone interact. energy: -4.161 local terms energy: -807.881136 where: bonds (distance) C4'-P energy: -155.021 bonds (distance) P-C4' energy: -170.344 flat angles C4'-P-C4' energy: -166.290 flat angles P-C4'-P energy: -106.006 tors. eta vs tors. theta energy: -210.221 Dist. restrs. and SS energy: 9.520 (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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2496.823544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.823544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.258087 (E_RNA) where: Base-Base interactions energy: -1721.117 where: short stacking energy: -707.137 Base-Backbone interact. energy: -6.583 local terms energy: -774.558280 where: bonds (distance) C4'-P energy: -153.026 bonds (distance) P-C4' energy: -150.608 flat angles C4'-P-C4' energy: -157.731 flat angles P-C4'-P energy: -124.411 tors. eta vs tors. theta energy: -188.781 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2428.482303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.482303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.183966 (E_RNA) where: Base-Base interactions energy: -1676.360 where: short stacking energy: -681.038 Base-Backbone interact. energy: -0.936 local terms energy: -759.888288 where: bonds (distance) C4'-P energy: -154.209 bonds (distance) P-C4' energy: -151.496 flat angles C4'-P-C4' energy: -152.255 flat angles P-C4'-P energy: -105.221 tors. eta vs tors. theta energy: -196.707 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2291.705900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.705900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.954037 (E_RNA) where: Base-Base interactions energy: -1560.465 where: short stacking energy: -669.198 Base-Backbone interact. energy: -2.871 local terms energy: -737.618406 where: bonds (distance) C4'-P energy: -139.473 bonds (distance) P-C4' energy: -147.870 flat angles C4'-P-C4' energy: -174.287 flat angles P-C4'-P energy: -97.878 tors. eta vs tors. theta energy: -178.112 Dist. restrs. and SS energy: 9.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -2187.402616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.402616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.924498 (E_RNA) where: Base-Base interactions energy: -1520.705 where: short stacking energy: -625.365 Base-Backbone interact. energy: -3.801 local terms energy: -684.418423 where: bonds (distance) C4'-P energy: -138.150 bonds (distance) P-C4' energy: -125.886 flat angles C4'-P-C4' energy: -150.172 flat angles P-C4'-P energy: -103.040 tors. eta vs tors. theta energy: -167.169 Dist. restrs. and SS energy: 21.522 (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: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -2077.803529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.803529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.679141 (E_RNA) where: Base-Base interactions energy: -1399.583 where: short stacking energy: -562.369 Base-Backbone interact. energy: 1.597 local terms energy: -684.692495 where: bonds (distance) C4'-P energy: -130.266 bonds (distance) P-C4' energy: -162.619 flat angles C4'-P-C4' energy: -163.798 flat angles P-C4'-P energy: -82.533 tors. eta vs tors. theta energy: -145.477 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1872.744955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.744955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.988705 (E_RNA) where: Base-Base interactions energy: -1273.879 where: short stacking energy: -515.174 Base-Backbone interact. energy: 2.054 local terms energy: -614.163309 where: bonds (distance) C4'-P energy: -131.012 bonds (distance) P-C4' energy: -136.607 flat angles C4'-P-C4' energy: -146.664 flat angles P-C4'-P energy: -74.970 tors. eta vs tors. theta energy: -124.910 Dist. restrs. and SS energy: 13.244 (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: 37 Temperature: 1.250000 Total energy: -1783.655517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.655517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.455252 (E_RNA) where: Base-Base interactions energy: -1217.074 where: short stacking energy: -470.465 Base-Backbone interact. energy: 5.190 local terms energy: -582.571924 where: bonds (distance) C4'-P energy: -126.847 bonds (distance) P-C4' energy: -142.677 flat angles C4'-P-C4' energy: -127.546 flat angles P-C4'-P energy: -80.474 tors. eta vs tors. theta energy: -105.029 Dist. restrs. and SS energy: 10.800 (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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1737.980735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.980735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.637923 (E_RNA) where: Base-Base interactions energy: -1172.678 where: short stacking energy: -473.330 Base-Backbone interact. energy: 6.847 local terms energy: -581.806577 where: bonds (distance) C4'-P energy: -124.467 bonds (distance) P-C4' energy: -138.728 flat angles C4'-P-C4' energy: -126.448 flat angles P-C4'-P energy: -79.268 tors. eta vs tors. theta energy: -112.897 Dist. restrs. and SS energy: 9.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1590.374393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.374393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.006532 (E_RNA) where: Base-Base interactions energy: -1118.381 where: short stacking energy: -422.709 Base-Backbone interact. energy: 6.250 local terms energy: -497.875073 where: bonds (distance) C4'-P energy: -129.746 bonds (distance) P-C4' energy: -100.017 flat angles C4'-P-C4' energy: -113.318 flat angles P-C4'-P energy: -68.511 tors. eta vs tors. theta energy: -86.283 Dist. restrs. and SS energy: 19.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2521.497096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.497096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.194676 (E_RNA) where: Base-Base interactions energy: -1748.470 where: short stacking energy: -709.623 Base-Backbone interact. energy: -1.098 local terms energy: -787.626696 where: bonds (distance) C4'-P energy: -156.883 bonds (distance) P-C4' energy: -167.194 flat angles C4'-P-C4' energy: -154.721 flat angles P-C4'-P energy: -115.126 tors. eta vs tors. theta energy: -193.702 Dist. restrs. and SS energy: 15.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2503.525792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.525792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.118510 (E_RNA) where: Base-Base interactions energy: -1713.080 where: short stacking energy: -712.222 Base-Backbone interact. energy: 2.047 local terms energy: -798.085174 where: bonds (distance) C4'-P energy: -136.363 bonds (distance) P-C4' energy: -170.609 flat angles C4'-P-C4' energy: -175.890 flat angles P-C4'-P energy: -118.345 tors. eta vs tors. theta energy: -196.878 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2429.192307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.192307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.605262 (E_RNA) where: Base-Base interactions energy: -1692.248 where: short stacking energy: -717.865 Base-Backbone interact. energy: 1.830 local terms energy: -747.187592 where: bonds (distance) C4'-P energy: -140.431 bonds (distance) P-C4' energy: -148.308 flat angles C4'-P-C4' energy: -149.142 flat angles P-C4'-P energy: -116.044 tors. eta vs tors. theta energy: -193.263 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2330.522185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.522185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.685158 (E_RNA) where: Base-Base interactions energy: -1582.313 where: short stacking energy: -674.406 Base-Backbone interact. energy: -2.647 local terms energy: -756.724861 where: bonds (distance) C4'-P energy: -146.965 bonds (distance) P-C4' energy: -152.066 flat angles C4'-P-C4' energy: -155.101 flat angles P-C4'-P energy: -110.760 tors. eta vs tors. theta energy: -191.833 Dist. restrs. and SS energy: 11.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -2160.317489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.317489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.476889 (E_RNA) where: Base-Base interactions energy: -1484.288 where: short stacking energy: -618.100 Base-Backbone interact. energy: 3.313 local terms energy: -699.502313 where: bonds (distance) C4'-P energy: -132.868 bonds (distance) P-C4' energy: -140.003 flat angles C4'-P-C4' energy: -149.529 flat angles P-C4'-P energy: -101.897 tors. eta vs tors. theta energy: -175.206 Dist. restrs. and SS energy: 20.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -2079.861041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.861041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.861661 (E_RNA) where: Base-Base interactions energy: -1412.698 where: short stacking energy: -599.755 Base-Backbone interact. energy: -1.522 local terms energy: -675.641440 where: bonds (distance) C4'-P energy: -138.238 bonds (distance) P-C4' energy: -124.018 flat angles C4'-P-C4' energy: -169.588 flat angles P-C4'-P energy: -87.604 tors. eta vs tors. theta energy: -156.194 Dist. restrs. and SS energy: 10.001 (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: 38 Temperature: 1.200000 Total energy: -1901.369424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.369424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.906513 (E_RNA) where: Base-Base interactions energy: -1293.427 where: short stacking energy: -540.841 Base-Backbone interact. energy: 0.508 local terms energy: -615.987334 where: bonds (distance) C4'-P energy: -134.473 bonds (distance) P-C4' energy: -130.928 flat angles C4'-P-C4' energy: -147.079 flat angles P-C4'-P energy: -67.073 tors. eta vs tors. theta energy: -136.435 Dist. restrs. and SS energy: 7.537 (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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1752.724368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.724368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.443354 (E_RNA) where: Base-Base interactions energy: -1169.604 where: short stacking energy: -491.146 Base-Backbone interact. energy: -4.135 local terms energy: -589.703969 where: bonds (distance) C4'-P energy: -118.271 bonds (distance) P-C4' energy: -128.637 flat angles C4'-P-C4' energy: -143.232 flat angles P-C4'-P energy: -86.649 tors. eta vs tors. theta energy: -112.915 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1701.724047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.724047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.889227 (E_RNA) where: Base-Base interactions energy: -1164.568 where: short stacking energy: -470.751 Base-Backbone interact. energy: 2.461 local terms energy: -556.782114 where: bonds (distance) C4'-P energy: -118.075 bonds (distance) P-C4' energy: -133.253 flat angles C4'-P-C4' energy: -120.756 flat angles P-C4'-P energy: -76.751 tors. eta vs tors. theta energy: -107.948 Dist. restrs. and SS energy: 17.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1611.698238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.698238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.275329 (E_RNA) where: Base-Base interactions energy: -1132.299 where: short stacking energy: -462.752 Base-Backbone interact. energy: 5.013 local terms energy: -502.989410 where: bonds (distance) C4'-P energy: -97.317 bonds (distance) P-C4' energy: -150.605 flat angles C4'-P-C4' energy: -116.127 flat angles P-C4'-P energy: -50.336 tors. eta vs tors. theta energy: -88.605 Dist. restrs. and SS energy: 18.577 (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: 39 Temperature: 0.900000 Total energy: -2570.606088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.606088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.304766 (E_RNA) where: Base-Base interactions energy: -1771.398 where: short stacking energy: -734.729 Base-Backbone interact. energy: -2.954 local terms energy: -803.953085 where: bonds (distance) C4'-P energy: -158.772 bonds (distance) P-C4' energy: -153.831 flat angles C4'-P-C4' energy: -163.638 flat angles P-C4'-P energy: -126.505 tors. eta vs tors. theta energy: -201.207 Dist. restrs. and SS energy: 7.699 (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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2516.312361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.312361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.632558 (E_RNA) where: Base-Base interactions energy: -1736.178 where: short stacking energy: -737.815 Base-Backbone interact. energy: 1.520 local terms energy: -789.974061 where: bonds (distance) C4'-P energy: -129.888 bonds (distance) P-C4' energy: -168.998 flat angles C4'-P-C4' energy: -171.375 flat angles P-C4'-P energy: -109.039 tors. eta vs tors. theta energy: -210.675 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2400.598055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.598055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.277707 (E_RNA) where: Base-Base interactions energy: -1676.552 where: short stacking energy: -667.139 Base-Backbone interact. energy: -1.112 local terms energy: -738.613500 where: bonds (distance) C4'-P energy: -144.750 bonds (distance) P-C4' energy: -147.007 flat angles C4'-P-C4' energy: -157.167 flat angles P-C4'-P energy: -101.378 tors. eta vs tors. theta energy: -188.312 Dist. restrs. and SS energy: 15.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2312.300464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.300464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.453829 (E_RNA) where: Base-Base interactions energy: -1609.832 where: short stacking energy: -668.242 Base-Backbone interact. energy: -6.826 local terms energy: -703.795130 where: bonds (distance) C4'-P energy: -136.358 bonds (distance) P-C4' energy: -122.934 flat angles C4'-P-C4' energy: -156.846 flat angles P-C4'-P energy: -93.513 tors. eta vs tors. theta energy: -194.144 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -2112.407907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.407907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.017843 (E_RNA) where: Base-Base interactions energy: -1457.085 where: short stacking energy: -578.987 Base-Backbone interact. energy: -0.667 local terms energy: -670.265621 where: bonds (distance) C4'-P energy: -131.560 bonds (distance) P-C4' energy: -152.854 flat angles C4'-P-C4' energy: -156.952 flat angles P-C4'-P energy: -77.267 tors. eta vs tors. theta energy: -151.633 Dist. restrs. and SS energy: 15.610 (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: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -2045.140305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.140305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.791890 (E_RNA) where: Base-Base interactions energy: -1399.999 where: short stacking energy: -568.077 Base-Backbone interact. energy: -2.479 local terms energy: -651.313678 where: bonds (distance) C4'-P energy: -139.597 bonds (distance) P-C4' energy: -148.449 flat angles C4'-P-C4' energy: -145.732 flat angles P-C4'-P energy: -68.429 tors. eta vs tors. theta energy: -149.108 Dist. restrs. and SS energy: 8.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1985.713888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.713888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.984557 (E_RNA) where: Base-Base interactions energy: -1356.830 where: short stacking energy: -574.566 Base-Backbone interact. energy: -2.341 local terms energy: -634.813712 where: bonds (distance) C4'-P energy: -136.091 bonds (distance) P-C4' energy: -120.683 flat angles C4'-P-C4' energy: -142.003 flat angles P-C4'-P energy: -75.775 tors. eta vs tors. theta energy: -160.263 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1705.302604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.302604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.980806 (E_RNA) where: Base-Base interactions energy: -1157.850 where: short stacking energy: -465.848 Base-Backbone interact. energy: -3.106 local terms energy: -568.024351 where: bonds (distance) C4'-P energy: -121.254 bonds (distance) P-C4' energy: -147.796 flat angles C4'-P-C4' energy: -113.041 flat angles P-C4'-P energy: -84.685 tors. eta vs tors. theta energy: -101.249 Dist. restrs. and SS energy: 23.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1718.273433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.273433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.490518 (E_RNA) where: Base-Base interactions energy: -1166.599 where: short stacking energy: -456.585 Base-Backbone interact. energy: 5.299 local terms energy: -577.190555 where: bonds (distance) C4'-P energy: -117.881 bonds (distance) P-C4' energy: -115.619 flat angles C4'-P-C4' energy: -142.594 flat angles P-C4'-P energy: -75.741 tors. eta vs tors. theta energy: -125.356 Dist. restrs. and SS energy: 20.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1585.124642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.124642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.250917 (E_RNA) where: Base-Base interactions energy: -1083.048 where: short stacking energy: -445.798 Base-Backbone interact. energy: 0.875 local terms energy: -531.077853 where: bonds (distance) C4'-P energy: -133.506 bonds (distance) P-C4' energy: -111.312 flat angles C4'-P-C4' energy: -115.849 flat angles P-C4'-P energy: -73.543 tors. eta vs tors. theta energy: -96.868 Dist. restrs. and SS energy: 28.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2537.915052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.915052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.432126 (E_RNA) where: Base-Base interactions energy: -1751.039 where: short stacking energy: -703.372 Base-Backbone interact. energy: -4.833 local terms energy: -788.559733 where: bonds (distance) C4'-P energy: -152.121 bonds (distance) P-C4' energy: -164.925 flat angles C4'-P-C4' energy: -163.120 flat angles P-C4'-P energy: -110.863 tors. eta vs tors. theta energy: -197.531 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2513.024220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.024220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.553341 (E_RNA) where: Base-Base interactions energy: -1721.494 where: short stacking energy: -747.349 Base-Backbone interact. energy: -4.082 local terms energy: -796.978163 where: bonds (distance) C4'-P energy: -154.463 bonds (distance) P-C4' energy: -143.211 flat angles C4'-P-C4' energy: -179.144 flat angles P-C4'-P energy: -105.574 tors. eta vs tors. theta energy: -214.586 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2389.008382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.008382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.360009 (E_RNA) where: Base-Base interactions energy: -1664.698 where: short stacking energy: -652.159 Base-Backbone interact. energy: -1.057 local terms energy: -735.604500 where: bonds (distance) C4'-P energy: -143.603 bonds (distance) P-C4' energy: -133.774 flat angles C4'-P-C4' energy: -158.360 flat angles P-C4'-P energy: -99.401 tors. eta vs tors. theta energy: -200.466 Dist. restrs. and SS energy: 12.352 (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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2323.526933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.526933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.060664 (E_RNA) where: Base-Base interactions energy: -1591.414 where: short stacking energy: -650.267 Base-Backbone interact. energy: -1.050 local terms energy: -738.596440 where: bonds (distance) C4'-P energy: -146.139 bonds (distance) P-C4' energy: -149.460 flat angles C4'-P-C4' energy: -164.909 flat angles P-C4'-P energy: -108.709 tors. eta vs tors. theta energy: -169.380 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2190.583952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.583952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.465654 (E_RNA) where: Base-Base interactions energy: -1501.104 where: short stacking energy: -608.138 Base-Backbone interact. energy: -2.745 local terms energy: -707.616901 where: bonds (distance) C4'-P energy: -151.808 bonds (distance) P-C4' energy: -107.707 flat angles C4'-P-C4' energy: -158.453 flat angles P-C4'-P energy: -102.874 tors. eta vs tors. theta energy: -186.775 Dist. restrs. and SS energy: 20.882 (S_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: 40 Temperature: 1.150000 Total energy: -2046.571356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.571356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.373921 (E_RNA) where: Base-Base interactions energy: -1382.598 where: short stacking energy: -557.109 Base-Backbone interact. energy: 1.057 local terms energy: -672.833605 where: bonds (distance) C4'-P energy: -147.162 bonds (distance) P-C4' energy: -150.490 flat angles C4'-P-C4' energy: -133.771 flat angles P-C4'-P energy: -98.197 tors. eta vs tors. theta energy: -143.214 Dist. restrs. and SS energy: 7.803 (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: 40 Temperature: 1.200000 Total energy: -2006.453576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.453576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.165122 (E_RNA) where: Base-Base interactions energy: -1359.705 where: short stacking energy: -568.661 Base-Backbone interact. energy: 3.674 local terms energy: -661.133912 where: bonds (distance) C4'-P energy: -111.649 bonds (distance) P-C4' energy: -147.681 flat angles C4'-P-C4' energy: -149.716 flat angles P-C4'-P energy: -78.759 tors. eta vs tors. theta energy: -173.329 Dist. restrs. and SS energy: 10.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1713.908612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.908612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.626072 (E_RNA) where: Base-Base interactions energy: -1146.906 where: short stacking energy: -463.367 Base-Backbone interact. energy: -2.936 local terms energy: -588.783750 where: bonds (distance) C4'-P energy: -137.858 bonds (distance) P-C4' energy: -134.357 flat angles C4'-P-C4' energy: -107.310 flat angles P-C4'-P energy: -105.973 tors. eta vs tors. theta energy: -103.285 Dist. restrs. and SS energy: 24.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1699.814721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.814721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.819799 (E_RNA) where: Base-Base interactions energy: -1159.991 where: short stacking energy: -466.429 Base-Backbone interact. energy: 1.570 local terms energy: -559.398531 where: bonds (distance) C4'-P energy: -100.869 bonds (distance) P-C4' energy: -128.967 flat angles C4'-P-C4' energy: -123.976 flat angles P-C4'-P energy: -88.509 tors. eta vs tors. theta energy: -117.078 Dist. restrs. and SS energy: 18.005 (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: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1594.581151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.581151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.076146 (E_RNA) where: Base-Base interactions energy: -1074.234 where: short stacking energy: -420.571 Base-Backbone interact. energy: 1.227 local terms energy: -538.068974 where: bonds (distance) C4'-P energy: -116.428 bonds (distance) P-C4' energy: -133.931 flat angles C4'-P-C4' energy: -122.186 flat angles P-C4'-P energy: -81.466 tors. eta vs tors. theta energy: -84.058 Dist. restrs. and SS energy: 16.495 (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: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2526.253431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.253431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.412066 (E_RNA) where: Base-Base interactions energy: -1744.937 where: short stacking energy: -711.135 Base-Backbone interact. energy: 0.041 local terms energy: -790.515424 where: bonds (distance) C4'-P energy: -153.992 bonds (distance) P-C4' energy: -166.115 flat angles C4'-P-C4' energy: -174.026 flat angles P-C4'-P energy: -108.208 tors. eta vs tors. theta energy: -188.175 Dist. restrs. and SS energy: 9.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2519.991183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.991183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.845039 (E_RNA) where: Base-Base interactions energy: -1736.473 where: short stacking energy: -733.723 Base-Backbone interact. energy: -3.972 local terms energy: -784.400193 where: bonds (distance) C4'-P energy: -134.730 bonds (distance) P-C4' energy: -163.246 flat angles C4'-P-C4' energy: -159.224 flat angles P-C4'-P energy: -111.168 tors. eta vs tors. theta energy: -216.031 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2387.548014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.548014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.576519 (E_RNA) where: Base-Base interactions energy: -1653.098 where: short stacking energy: -706.365 Base-Backbone interact. energy: -0.509 local terms energy: -744.969554 where: bonds (distance) C4'-P energy: -154.965 bonds (distance) P-C4' energy: -142.155 flat angles C4'-P-C4' energy: -158.572 flat angles P-C4'-P energy: -94.730 tors. eta vs tors. theta energy: -194.548 Dist. restrs. and SS energy: 11.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2306.581403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.581403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.763721 (E_RNA) where: Base-Base interactions energy: -1585.573 where: short stacking energy: -670.398 Base-Backbone interact. energy: -1.204 local terms energy: -728.986503 where: bonds (distance) C4'-P energy: -140.630 bonds (distance) P-C4' energy: -148.832 flat angles C4'-P-C4' energy: -154.040 flat angles P-C4'-P energy: -90.672 tors. eta vs tors. theta energy: -194.813 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -2245.305690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.305690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.679345 (E_RNA) where: Base-Base interactions energy: -1518.331 where: short stacking energy: -626.478 Base-Backbone interact. energy: -0.597 local terms energy: -747.751104 where: bonds (distance) C4'-P energy: -138.435 bonds (distance) P-C4' energy: -147.535 flat angles C4'-P-C4' energy: -168.281 flat angles P-C4'-P energy: -109.453 tors. eta vs tors. theta energy: -184.047 Dist. restrs. and SS energy: 21.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -2068.899112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.899112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.797690 (E_RNA) where: Base-Base interactions energy: -1395.073 where: short stacking energy: -597.402 Base-Backbone interact. energy: -5.268 local terms energy: -680.457101 where: bonds (distance) C4'-P energy: -138.462 bonds (distance) P-C4' energy: -139.516 flat angles C4'-P-C4' energy: -156.501 flat angles P-C4'-P energy: -93.802 tors. eta vs tors. theta energy: -152.176 Dist. restrs. and SS energy: 11.899 (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: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1999.507016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.507016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.890343 (E_RNA) where: Base-Base interactions energy: -1332.929 where: short stacking energy: -553.197 Base-Backbone interact. energy: 0.732 local terms energy: -675.692617 where: bonds (distance) C4'-P energy: -144.667 bonds (distance) P-C4' energy: -136.341 flat angles C4'-P-C4' energy: -145.296 flat angles P-C4'-P energy: -95.163 tors. eta vs tors. theta energy: -154.225 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: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1887.007917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.007917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.400077 (E_RNA) where: Base-Base interactions energy: -1287.212 where: short stacking energy: -530.114 Base-Backbone interact. energy: 1.702 local terms energy: -610.890882 where: bonds (distance) C4'-P energy: -130.443 bonds (distance) P-C4' energy: -133.670 flat angles C4'-P-C4' energy: -136.416 flat angles P-C4'-P energy: -72.753 tors. eta vs tors. theta energy: -137.608 Dist. restrs. and SS energy: 9.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1609.378367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.378367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.175679 (E_RNA) where: Base-Base interactions energy: -1098.134 where: short stacking energy: -442.076 Base-Backbone interact. energy: 0.527 local terms energy: -533.568805 where: bonds (distance) C4'-P energy: -123.685 bonds (distance) P-C4' energy: -129.970 flat angles C4'-P-C4' energy: -121.393 flat angles P-C4'-P energy: -70.436 tors. eta vs tors. theta energy: -88.085 Dist. restrs. and SS energy: 21.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1611.387826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.387826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.171651 (E_RNA) where: Base-Base interactions energy: -1085.998 where: short stacking energy: -418.918 Base-Backbone interact. energy: 0.080 local terms energy: -541.254252 where: bonds (distance) C4'-P energy: -124.073 bonds (distance) P-C4' energy: -119.898 flat angles C4'-P-C4' energy: -135.222 flat angles P-C4'-P energy: -74.755 tors. eta vs tors. theta energy: -87.307 Dist. restrs. and SS energy: 15.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2573.822951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.822951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.814571 (E_RNA) where: Base-Base interactions energy: -1760.651 where: short stacking energy: -716.347 Base-Backbone interact. energy: -3.846 local terms energy: -816.317684 where: bonds (distance) C4'-P energy: -154.714 bonds (distance) P-C4' energy: -152.642 flat angles C4'-P-C4' energy: -181.918 flat angles P-C4'-P energy: -128.855 tors. eta vs tors. theta energy: -198.189 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2540.932393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.932393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.874873 (E_RNA) where: Base-Base interactions energy: -1723.443 where: short stacking energy: -742.036 Base-Backbone interact. energy: -4.789 local terms energy: -817.642057 where: bonds (distance) C4'-P energy: -159.972 bonds (distance) P-C4' energy: -156.018 flat angles C4'-P-C4' energy: -166.219 flat angles P-C4'-P energy: -127.041 tors. eta vs tors. theta energy: -208.392 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2372.961338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.961338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.609980 (E_RNA) where: Base-Base interactions energy: -1611.969 where: short stacking energy: -670.435 Base-Backbone interact. energy: -3.170 local terms energy: -767.470429 where: bonds (distance) C4'-P energy: -164.910 bonds (distance) P-C4' energy: -144.953 flat angles C4'-P-C4' energy: -161.082 flat angles P-C4'-P energy: -105.891 tors. eta vs tors. theta energy: -190.635 Dist. restrs. and SS energy: 9.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2300.820476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.820476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.996147 (E_RNA) where: Base-Base interactions energy: -1550.386 where: short stacking energy: -672.638 Base-Backbone interact. energy: 0.148 local terms energy: -767.758057 where: bonds (distance) C4'-P energy: -154.359 bonds (distance) P-C4' energy: -136.665 flat angles C4'-P-C4' energy: -160.937 flat angles P-C4'-P energy: -121.103 tors. eta vs tors. theta energy: -194.694 Dist. restrs. and SS energy: 17.176 (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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -2214.117326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.117326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.370479 (E_RNA) where: Base-Base interactions energy: -1528.835 where: short stacking energy: -583.019 Base-Backbone interact. energy: -3.337 local terms energy: -702.198763 where: bonds (distance) C4'-P energy: -136.082 bonds (distance) P-C4' energy: -128.674 flat angles C4'-P-C4' energy: -149.520 flat angles P-C4'-P energy: -107.084 tors. eta vs tors. theta energy: -180.839 Dist. restrs. and SS energy: 20.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -2041.606817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.606817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.124311 (E_RNA) where: Base-Base interactions energy: -1393.463 where: short stacking energy: -586.236 Base-Backbone interact. energy: -3.721 local terms energy: -664.940115 where: bonds (distance) C4'-P energy: -137.498 bonds (distance) P-C4' energy: -135.339 flat angles C4'-P-C4' energy: -147.631 flat angles P-C4'-P energy: -87.572 tors. eta vs tors. theta energy: -156.900 Dist. restrs. and SS energy: 20.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -2048.537765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.537765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.750391 (E_RNA) where: Base-Base interactions energy: -1396.700 where: short stacking energy: -554.404 Base-Backbone interact. energy: 1.911 local terms energy: -656.962053 where: bonds (distance) C4'-P energy: -122.352 bonds (distance) P-C4' energy: -139.037 flat angles C4'-P-C4' energy: -152.050 flat angles P-C4'-P energy: -86.087 tors. eta vs tors. theta energy: -157.436 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1929.038016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.038016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.586203 (E_RNA) where: Base-Base interactions energy: -1282.736 where: short stacking energy: -522.310 Base-Backbone interact. energy: 1.069 local terms energy: -660.919464 where: bonds (distance) C4'-P energy: -136.837 bonds (distance) P-C4' energy: -143.031 flat angles C4'-P-C4' energy: -148.001 flat angles P-C4'-P energy: -75.398 tors. eta vs tors. theta energy: -157.652 Dist. restrs. and SS energy: 13.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1676.792377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.792377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.068998 (E_RNA) where: Base-Base interactions energy: -1137.828 where: short stacking energy: -459.055 Base-Backbone interact. energy: 0.891 local terms energy: -555.132902 where: bonds (distance) C4'-P energy: -116.974 bonds (distance) P-C4' energy: -113.182 flat angles C4'-P-C4' energy: -144.417 flat angles P-C4'-P energy: -86.700 tors. eta vs tors. theta energy: -93.860 Dist. restrs. and SS energy: 15.277 (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: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1560.844629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.844629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.613456 (E_RNA) where: Base-Base interactions energy: -1009.713 where: short stacking energy: -413.250 Base-Backbone interact. energy: -1.996 local terms energy: -571.904509 where: bonds (distance) C4'-P energy: -118.516 bonds (distance) P-C4' energy: -125.066 flat angles C4'-P-C4' energy: -126.166 flat angles P-C4'-P energy: -99.065 tors. eta vs tors. theta energy: -103.091 Dist. restrs. and SS energy: 22.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2545.787612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.787612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.932309 (E_RNA) where: Base-Base interactions energy: -1765.948 where: short stacking energy: -741.654 Base-Backbone interact. energy: -4.895 local terms energy: -782.089878 where: bonds (distance) C4'-P energy: -155.127 bonds (distance) P-C4' energy: -150.299 flat angles C4'-P-C4' energy: -175.873 flat angles P-C4'-P energy: -101.258 tors. eta vs tors. theta energy: -199.533 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2497.407298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.407298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.572754 (E_RNA) where: Base-Base interactions energy: -1729.365 where: short stacking energy: -708.896 Base-Backbone interact. energy: -0.897 local terms energy: -775.310971 where: bonds (distance) C4'-P energy: -152.613 bonds (distance) P-C4' energy: -152.485 flat angles C4'-P-C4' energy: -168.016 flat angles P-C4'-P energy: -106.607 tors. eta vs tors. theta energy: -195.590 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2383.071533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.071533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.936039 (E_RNA) where: Base-Base interactions energy: -1627.653 where: short stacking energy: -707.641 Base-Backbone interact. energy: -1.393 local terms energy: -764.890232 where: bonds (distance) C4'-P energy: -148.843 bonds (distance) P-C4' energy: -138.348 flat angles C4'-P-C4' energy: -164.648 flat angles P-C4'-P energy: -105.557 tors. eta vs tors. theta energy: -207.494 Dist. restrs. and SS energy: 10.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2266.398801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.398801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.502679 (E_RNA) where: Base-Base interactions energy: -1542.307 where: short stacking energy: -630.904 Base-Backbone interact. energy: 1.328 local terms energy: -738.523486 where: bonds (distance) C4'-P energy: -146.656 bonds (distance) P-C4' energy: -138.402 flat angles C4'-P-C4' energy: -168.047 flat angles P-C4'-P energy: -106.867 tors. eta vs tors. theta energy: -178.552 Dist. restrs. and SS energy: 13.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2192.626320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.626320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.350016 (E_RNA) where: Base-Base interactions energy: -1505.657 where: short stacking energy: -630.966 Base-Backbone interact. energy: -1.946 local terms energy: -707.746938 where: bonds (distance) C4'-P energy: -121.302 bonds (distance) P-C4' energy: -147.151 flat angles C4'-P-C4' energy: -152.452 flat angles P-C4'-P energy: -103.558 tors. eta vs tors. theta energy: -183.284 Dist. restrs. and SS energy: 22.724 (S_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: 43 Temperature: 1.150000 Total energy: -2122.607419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.607419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.390053 (E_RNA) where: Base-Base interactions energy: -1446.691 where: short stacking energy: -624.687 Base-Backbone interact. energy: -1.460 local terms energy: -685.239106 where: bonds (distance) C4'-P energy: -124.666 bonds (distance) P-C4' energy: -141.947 flat angles C4'-P-C4' energy: -155.731 flat angles P-C4'-P energy: -79.365 tors. eta vs tors. theta energy: -183.530 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1988.805347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.805347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.121436 (E_RNA) where: Base-Base interactions energy: -1368.645 where: short stacking energy: -539.243 Base-Backbone interact. energy: 1.864 local terms energy: -629.340324 where: bonds (distance) C4'-P energy: -115.419 bonds (distance) P-C4' energy: -151.031 flat angles C4'-P-C4' energy: -140.109 flat angles P-C4'-P energy: -91.353 tors. eta vs tors. theta energy: -131.428 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1865.020391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.020391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.947122 (E_RNA) where: Base-Base interactions energy: -1254.200 where: short stacking energy: -506.123 Base-Backbone interact. energy: -2.337 local terms energy: -630.409506 where: bonds (distance) C4'-P energy: -151.354 bonds (distance) P-C4' energy: -126.070 flat angles C4'-P-C4' energy: -137.406 flat angles P-C4'-P energy: -87.253 tors. eta vs tors. theta energy: -128.327 Dist. restrs. and SS energy: 21.927 (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: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1737.537604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.537604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.131833 (E_RNA) where: Base-Base interactions energy: -1209.686 where: short stacking energy: -483.144 Base-Backbone interact. energy: 0.570 local terms energy: -547.015905 where: bonds (distance) C4'-P energy: -98.273 bonds (distance) P-C4' energy: -129.670 flat angles C4'-P-C4' energy: -134.123 flat angles P-C4'-P energy: -72.148 tors. eta vs tors. theta energy: -112.802 Dist. restrs. and SS energy: 18.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1588.182392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.182392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.907971 (E_RNA) where: Base-Base interactions energy: -1074.002 where: short stacking energy: -420.177 Base-Backbone interact. energy: -2.848 local terms energy: -539.057920 where: bonds (distance) C4'-P energy: -109.745 bonds (distance) P-C4' energy: -149.736 flat angles C4'-P-C4' energy: -128.354 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -97.859 Dist. restrs. and SS energy: 27.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2551.345975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.345975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.068827 (E_RNA) where: Base-Base interactions energy: -1740.319 where: short stacking energy: -710.773 Base-Backbone interact. energy: -2.912 local terms energy: -812.838171 where: bonds (distance) C4'-P energy: -161.534 bonds (distance) P-C4' energy: -168.118 flat angles C4'-P-C4' energy: -180.234 flat angles P-C4'-P energy: -109.233 tors. eta vs tors. theta energy: -193.720 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2475.834399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.834399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.136155 (E_RNA) where: Base-Base interactions energy: -1714.059 where: short stacking energy: -690.508 Base-Backbone interact. energy: -5.150 local terms energy: -761.926598 where: bonds (distance) C4'-P energy: -153.967 bonds (distance) P-C4' energy: -145.890 flat angles C4'-P-C4' energy: -157.429 flat angles P-C4'-P energy: -111.126 tors. eta vs tors. theta energy: -193.514 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: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2381.981819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.981819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.743437 (E_RNA) where: Base-Base interactions energy: -1634.196 where: short stacking energy: -679.853 Base-Backbone interact. energy: -2.171 local terms energy: -750.376117 where: bonds (distance) C4'-P energy: -133.236 bonds (distance) P-C4' energy: -139.120 flat angles C4'-P-C4' energy: -181.584 flat angles P-C4'-P energy: -105.888 tors. eta vs tors. theta energy: -190.549 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2309.866473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.866473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.297452 (E_RNA) where: Base-Base interactions energy: -1562.330 where: short stacking energy: -641.554 Base-Backbone interact. energy: -1.926 local terms energy: -760.041795 where: bonds (distance) C4'-P energy: -156.960 bonds (distance) P-C4' energy: -141.756 flat angles C4'-P-C4' energy: -159.071 flat angles P-C4'-P energy: -105.724 tors. eta vs tors. theta energy: -196.531 Dist. restrs. and SS energy: 14.431 (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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -2192.399164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.399164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.188311 (E_RNA) where: Base-Base interactions energy: -1533.787 where: short stacking energy: -600.307 Base-Backbone interact. energy: -0.808 local terms energy: -681.592711 where: bonds (distance) C4'-P energy: -131.210 bonds (distance) P-C4' energy: -130.322 flat angles C4'-P-C4' energy: -160.844 flat angles P-C4'-P energy: -80.435 tors. eta vs tors. theta energy: -178.781 Dist. restrs. and SS energy: 23.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -2199.946892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.946892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.823973 (E_RNA) where: Base-Base interactions energy: -1512.010 where: short stacking energy: -622.810 Base-Backbone interact. energy: -0.465 local terms energy: -696.348510 where: bonds (distance) C4'-P energy: -124.612 bonds (distance) P-C4' energy: -129.350 flat angles C4'-P-C4' energy: -166.491 flat angles P-C4'-P energy: -90.805 tors. eta vs tors. theta energy: -185.091 Dist. restrs. and SS energy: 8.877 (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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -2015.569971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.569971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.149713 (E_RNA) where: Base-Base interactions energy: -1379.698 where: short stacking energy: -588.272 Base-Backbone interact. energy: 1.565 local terms energy: -646.017159 where: bonds (distance) C4'-P energy: -131.678 bonds (distance) P-C4' energy: -128.217 flat angles C4'-P-C4' energy: -140.498 flat angles P-C4'-P energy: -92.251 tors. eta vs tors. theta energy: -153.374 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1848.541136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.541136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.642857 (E_RNA) where: Base-Base interactions energy: -1310.303 where: short stacking energy: -529.560 Base-Backbone interact. energy: 0.276 local terms energy: -561.615854 where: bonds (distance) C4'-P energy: -111.994 bonds (distance) P-C4' energy: -109.439 flat angles C4'-P-C4' energy: -148.496 flat angles P-C4'-P energy: -61.914 tors. eta vs tors. theta energy: -129.772 Dist. restrs. and SS energy: 23.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1714.606612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.606612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.490437 (E_RNA) where: Base-Base interactions energy: -1161.934 where: short stacking energy: -437.179 Base-Backbone interact. energy: -0.936 local terms energy: -566.620997 where: bonds (distance) C4'-P energy: -134.410 bonds (distance) P-C4' energy: -143.562 flat angles C4'-P-C4' energy: -127.841 flat angles P-C4'-P energy: -64.471 tors. eta vs tors. theta energy: -96.337 Dist. restrs. and SS energy: 14.884 (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: 44 Temperature: 1.350000 Total energy: -1605.719065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.719065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.040422 (E_RNA) where: Base-Base interactions energy: -1112.485 where: short stacking energy: -421.680 Base-Backbone interact. energy: 0.497 local terms energy: -509.052333 where: bonds (distance) C4'-P energy: -115.902 bonds (distance) P-C4' energy: -115.375 flat angles C4'-P-C4' energy: -129.980 flat angles P-C4'-P energy: -74.400 tors. eta vs tors. theta energy: -73.395 Dist. restrs. and SS energy: 15.321 (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: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2566.982372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.982372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.316562 (E_RNA) where: Base-Base interactions energy: -1754.192 where: short stacking energy: -720.229 Base-Backbone interact. energy: -3.778 local terms energy: -818.346937 where: bonds (distance) C4'-P energy: -159.377 bonds (distance) P-C4' energy: -169.807 flat angles C4'-P-C4' energy: -173.406 flat angles P-C4'-P energy: -114.841 tors. eta vs tors. theta energy: -200.916 Dist. restrs. and SS energy: 9.334 (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: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2518.103013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.103013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.606693 (E_RNA) where: Base-Base interactions energy: -1766.210 where: short stacking energy: -745.487 Base-Backbone interact. energy: -5.901 local terms energy: -751.495394 where: bonds (distance) C4'-P energy: -156.606 bonds (distance) P-C4' energy: -137.477 flat angles C4'-P-C4' energy: -163.637 flat angles P-C4'-P energy: -96.843 tors. eta vs tors. theta energy: -196.933 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2416.838874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.838874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.716092 (E_RNA) where: Base-Base interactions energy: -1672.181 where: short stacking energy: -714.895 Base-Backbone interact. energy: 2.514 local terms energy: -756.049471 where: bonds (distance) C4'-P energy: -136.624 bonds (distance) P-C4' energy: -155.716 flat angles C4'-P-C4' energy: -161.810 flat angles P-C4'-P energy: -103.243 tors. eta vs tors. theta energy: -198.656 Dist. restrs. and SS energy: 8.877 (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: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2347.102111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.102111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.216230 (E_RNA) where: Base-Base interactions energy: -1590.666 where: short stacking energy: -659.903 Base-Backbone interact. energy: -3.784 local terms energy: -764.766213 where: bonds (distance) C4'-P energy: -150.359 bonds (distance) P-C4' energy: -155.479 flat angles C4'-P-C4' energy: -156.442 flat angles P-C4'-P energy: -101.400 tors. eta vs tors. theta energy: -201.086 Dist. restrs. and SS energy: 12.114 (S_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: 45 Temperature: 1.100000 Total energy: -2186.479926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.479926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.684106 (E_RNA) where: Base-Base interactions energy: -1505.762 where: short stacking energy: -623.790 Base-Backbone interact. energy: 1.006 local terms energy: -701.927451 where: bonds (distance) C4'-P energy: -134.878 bonds (distance) P-C4' energy: -134.238 flat angles C4'-P-C4' energy: -175.864 flat angles P-C4'-P energy: -97.052 tors. eta vs tors. theta energy: -159.896 Dist. restrs. and SS energy: 20.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -2217.418400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.418400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.494332 (E_RNA) where: Base-Base interactions energy: -1492.328 where: short stacking energy: -612.222 Base-Backbone interact. energy: 1.543 local terms energy: -734.710140 where: bonds (distance) C4'-P energy: -141.662 bonds (distance) P-C4' energy: -147.204 flat angles C4'-P-C4' energy: -162.912 flat angles P-C4'-P energy: -97.460 tors. eta vs tors. theta energy: -185.472 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: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -2002.028355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.028355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.337978 (E_RNA) where: Base-Base interactions energy: -1343.018 where: short stacking energy: -533.778 Base-Backbone interact. energy: -1.734 local terms energy: -667.585321 where: bonds (distance) C4'-P energy: -131.873 bonds (distance) P-C4' energy: -155.463 flat angles C4'-P-C4' energy: -154.675 flat angles P-C4'-P energy: -84.086 tors. eta vs tors. theta energy: -141.488 Dist. restrs. and SS energy: 10.310 (S_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: 45 Temperature: 1.250000 Total energy: -1857.727815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.727815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.442512 (E_RNA) where: Base-Base interactions energy: -1281.777 where: short stacking energy: -528.601 Base-Backbone interact. energy: -1.004 local terms energy: -586.662027 where: bonds (distance) C4'-P energy: -104.419 bonds (distance) P-C4' energy: -132.054 flat angles C4'-P-C4' energy: -139.951 flat angles P-C4'-P energy: -88.791 tors. eta vs tors. theta energy: -121.447 Dist. restrs. and SS energy: 11.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1683.487818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.487818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.522521 (E_RNA) where: Base-Base interactions energy: -1162.288 where: short stacking energy: -476.891 Base-Backbone interact. energy: -1.099 local terms energy: -540.136232 where: bonds (distance) C4'-P energy: -108.995 bonds (distance) P-C4' energy: -126.641 flat angles C4'-P-C4' energy: -122.526 flat angles P-C4'-P energy: -78.534 tors. eta vs tors. theta energy: -103.441 Dist. restrs. and SS energy: 20.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1607.211577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.211577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.031941 (E_RNA) where: Base-Base interactions energy: -1092.840 where: short stacking energy: -432.986 Base-Backbone interact. energy: 0.652 local terms energy: -537.843649 where: bonds (distance) C4'-P energy: -120.047 bonds (distance) P-C4' energy: -131.459 flat angles C4'-P-C4' energy: -114.321 flat angles P-C4'-P energy: -77.497 tors. eta vs tors. theta energy: -94.519 Dist. restrs. and SS energy: 22.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2607.866292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.866292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.451575 (E_RNA) where: Base-Base interactions energy: -1788.784 where: short stacking energy: -757.235 Base-Backbone interact. energy: -1.695 local terms energy: -826.972650 where: bonds (distance) C4'-P energy: -148.665 bonds (distance) P-C4' energy: -159.809 flat angles C4'-P-C4' energy: -175.679 flat angles P-C4'-P energy: -125.176 tors. eta vs tors. theta energy: -217.644 Dist. restrs. and SS energy: 9.585 (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: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2466.414841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.414841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.132764 (E_RNA) where: Base-Base interactions energy: -1710.787 where: short stacking energy: -705.723 Base-Backbone interact. energy: 3.357 local terms energy: -765.702644 where: bonds (distance) C4'-P energy: -141.642 bonds (distance) P-C4' energy: -160.237 flat angles C4'-P-C4' energy: -161.120 flat angles P-C4'-P energy: -103.305 tors. eta vs tors. theta energy: -199.399 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2416.453778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.453778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.973229 (E_RNA) where: Base-Base interactions energy: -1658.361 where: short stacking energy: -720.237 Base-Backbone interact. energy: -5.447 local terms energy: -764.165782 where: bonds (distance) C4'-P energy: -161.265 bonds (distance) P-C4' energy: -147.559 flat angles C4'-P-C4' energy: -153.447 flat angles P-C4'-P energy: -94.622 tors. eta vs tors. theta energy: -207.273 Dist. restrs. and SS energy: 11.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2299.991904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.991904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.402492 (E_RNA) where: Base-Base interactions energy: -1576.353 where: short stacking energy: -650.250 Base-Backbone interact. energy: -2.121 local terms energy: -736.928852 where: bonds (distance) C4'-P energy: -152.399 bonds (distance) P-C4' energy: -129.714 flat angles C4'-P-C4' energy: -160.325 flat angles P-C4'-P energy: -107.186 tors. eta vs tors. theta energy: -187.305 Dist. restrs. and SS energy: 15.411 (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: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -2282.726910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.726910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.762647 (E_RNA) where: Base-Base interactions energy: -1555.090 where: short stacking energy: -666.599 Base-Backbone interact. energy: -2.538 local terms energy: -730.134642 where: bonds (distance) C4'-P energy: -143.477 bonds (distance) P-C4' energy: -133.555 flat angles C4'-P-C4' energy: -162.301 flat angles P-C4'-P energy: -100.468 tors. eta vs tors. theta energy: -190.333 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -2141.034644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.034644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.596618 (E_RNA) where: Base-Base interactions energy: -1453.401 where: short stacking energy: -628.704 Base-Backbone interact. energy: -5.175 local terms energy: -701.021159 where: bonds (distance) C4'-P energy: -142.861 bonds (distance) P-C4' energy: -129.659 flat angles C4'-P-C4' energy: -150.290 flat angles P-C4'-P energy: -103.720 tors. eta vs tors. theta energy: -174.491 Dist. restrs. and SS energy: 18.562 (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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -2018.722155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.722155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.804685 (E_RNA) where: Base-Base interactions energy: -1346.267 where: short stacking energy: -551.519 Base-Backbone interact. energy: 3.437 local terms energy: -684.974345 where: bonds (distance) C4'-P energy: -146.189 bonds (distance) P-C4' energy: -140.876 flat angles C4'-P-C4' energy: -158.066 flat angles P-C4'-P energy: -87.430 tors. eta vs tors. theta energy: -152.413 Dist. restrs. and SS energy: 9.083 (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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1900.640132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.640132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.836962 (E_RNA) where: Base-Base interactions energy: -1332.071 where: short stacking energy: -560.552 Base-Backbone interact. energy: 4.775 local terms energy: -592.541488 where: bonds (distance) C4'-P energy: -134.270 bonds (distance) P-C4' energy: -113.351 flat angles C4'-P-C4' energy: -150.461 flat angles P-C4'-P energy: -76.704 tors. eta vs tors. theta energy: -117.756 Dist. restrs. and SS energy: 19.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1688.836867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.836867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.474165 (E_RNA) where: Base-Base interactions energy: -1155.506 where: short stacking energy: -462.683 Base-Backbone interact. energy: 8.620 local terms energy: -553.588172 where: bonds (distance) C4'-P energy: -113.158 bonds (distance) P-C4' energy: -128.105 flat angles C4'-P-C4' energy: -129.433 flat angles P-C4'-P energy: -71.196 tors. eta vs tors. theta energy: -111.696 Dist. restrs. and SS energy: 11.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1688.822590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.822590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.146935 (E_RNA) where: Base-Base interactions energy: -1160.243 where: short stacking energy: -474.798 Base-Backbone interact. energy: -1.687 local terms energy: -544.216544 where: bonds (distance) C4'-P energy: -113.787 bonds (distance) P-C4' energy: -122.025 flat angles C4'-P-C4' energy: -120.075 flat angles P-C4'-P energy: -75.521 tors. eta vs tors. theta energy: -112.809 Dist. restrs. and SS energy: 17.324 (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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2628.898271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.898271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.202121 (E_RNA) where: Base-Base interactions energy: -1813.826 where: short stacking energy: -743.909 Base-Backbone interact. energy: -1.615 local terms energy: -821.761509 where: bonds (distance) C4'-P energy: -141.595 bonds (distance) P-C4' energy: -170.231 flat angles C4'-P-C4' energy: -174.003 flat angles P-C4'-P energy: -111.758 tors. eta vs tors. theta energy: -224.174 Dist. restrs. and SS energy: 8.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2512.490310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.490310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.045904 (E_RNA) where: Base-Base interactions energy: -1714.692 where: short stacking energy: -707.542 Base-Backbone interact. energy: -0.488 local terms energy: -806.866634 where: bonds (distance) C4'-P energy: -156.710 bonds (distance) P-C4' energy: -154.153 flat angles C4'-P-C4' energy: -164.707 flat angles P-C4'-P energy: -128.025 tors. eta vs tors. theta energy: -203.273 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2425.351940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.351940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.179691 (E_RNA) where: Base-Base interactions energy: -1685.768 where: short stacking energy: -705.478 Base-Backbone interact. energy: -1.843 local terms energy: -747.568842 where: bonds (distance) C4'-P energy: -142.099 bonds (distance) P-C4' energy: -139.904 flat angles C4'-P-C4' energy: -166.174 flat angles P-C4'-P energy: -97.591 tors. eta vs tors. theta energy: -201.800 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2314.668462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.668462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.691545 (E_RNA) where: Base-Base interactions energy: -1562.552 where: short stacking energy: -642.304 Base-Backbone interact. energy: 5.180 local terms energy: -772.319261 where: bonds (distance) C4'-P energy: -144.991 bonds (distance) P-C4' energy: -160.339 flat angles C4'-P-C4' energy: -164.586 flat angles P-C4'-P energy: -106.081 tors. eta vs tors. theta energy: -196.322 Dist. restrs. and SS energy: 15.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2248.419310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.419310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.732073 (E_RNA) where: Base-Base interactions energy: -1527.913 where: short stacking energy: -635.132 Base-Backbone interact. energy: -1.688 local terms energy: -724.131107 where: bonds (distance) C4'-P energy: -158.748 bonds (distance) P-C4' energy: -149.460 flat angles C4'-P-C4' energy: -153.443 flat angles P-C4'-P energy: -78.736 tors. eta vs tors. theta energy: -183.744 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -2134.651756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.651756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.156104 (E_RNA) where: Base-Base interactions energy: -1482.439 where: short stacking energy: -616.841 Base-Backbone interact. energy: -7.607 local terms energy: -663.109721 where: bonds (distance) C4'-P energy: -114.384 bonds (distance) P-C4' energy: -139.062 flat angles C4'-P-C4' energy: -140.176 flat angles P-C4'-P energy: -96.490 tors. eta vs tors. theta energy: -172.998 Dist. restrs. and SS energy: 18.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -2004.067206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.067206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.093283 (E_RNA) where: Base-Base interactions energy: -1379.220 where: short stacking energy: -561.240 Base-Backbone interact. energy: -1.218 local terms energy: -637.655757 where: bonds (distance) C4'-P energy: -111.466 bonds (distance) P-C4' energy: -137.473 flat angles C4'-P-C4' energy: -150.967 flat angles P-C4'-P energy: -83.663 tors. eta vs tors. theta energy: -154.087 Dist. restrs. and SS energy: 14.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1931.016021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.016021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.132379 (E_RNA) where: Base-Base interactions energy: -1316.261 where: short stacking energy: -550.632 Base-Backbone interact. energy: -1.290 local terms energy: -630.581681 where: bonds (distance) C4'-P energy: -108.389 bonds (distance) P-C4' energy: -128.876 flat angles C4'-P-C4' energy: -146.487 flat angles P-C4'-P energy: -90.911 tors. eta vs tors. theta energy: -155.919 Dist. restrs. and SS energy: 17.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1708.625145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.625145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.375737 (E_RNA) where: Base-Base interactions energy: -1164.711 where: short stacking energy: -443.271 Base-Backbone interact. energy: -3.675 local terms energy: -555.989470 where: bonds (distance) C4'-P energy: -125.836 bonds (distance) P-C4' energy: -147.309 flat angles C4'-P-C4' energy: -99.321 flat angles P-C4'-P energy: -84.401 tors. eta vs tors. theta energy: -99.123 Dist. restrs. and SS energy: 15.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1649.139979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.139979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.998886 (E_RNA) where: Base-Base interactions energy: -1132.129 where: short stacking energy: -466.771 Base-Backbone interact. energy: -2.601 local terms energy: -528.269522 where: bonds (distance) C4'-P energy: -104.742 bonds (distance) P-C4' energy: -140.016 flat angles C4'-P-C4' energy: -110.041 flat angles P-C4'-P energy: -68.595 tors. eta vs tors. theta energy: -104.875 Dist. restrs. and SS energy: 13.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2639.664431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.664431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.863666 (E_RNA) where: Base-Base interactions energy: -1801.748 where: short stacking energy: -768.390 Base-Backbone interact. energy: -5.189 local terms energy: -842.926926 where: bonds (distance) C4'-P energy: -163.339 bonds (distance) P-C4' energy: -157.928 flat angles C4'-P-C4' energy: -178.735 flat angles P-C4'-P energy: -124.693 tors. eta vs tors. theta energy: -218.232 Dist. restrs. and SS energy: 10.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2518.144081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.144081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.645747 (E_RNA) where: Base-Base interactions energy: -1749.480 where: short stacking energy: -721.670 Base-Backbone interact. energy: -3.324 local terms energy: -772.842092 where: bonds (distance) C4'-P energy: -144.187 bonds (distance) P-C4' energy: -155.846 flat angles C4'-P-C4' energy: -163.610 flat angles P-C4'-P energy: -96.930 tors. eta vs tors. theta energy: -212.270 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: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2414.702729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.702729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.288162 (E_RNA) where: Base-Base interactions energy: -1676.023 where: short stacking energy: -697.239 Base-Backbone interact. energy: -3.248 local terms energy: -749.017831 where: bonds (distance) C4'-P energy: -152.282 bonds (distance) P-C4' energy: -131.297 flat angles C4'-P-C4' energy: -162.500 flat angles P-C4'-P energy: -96.427 tors. eta vs tors. theta energy: -206.511 Dist. restrs. and SS energy: 13.585 (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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2325.380533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.380533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.498124 (E_RNA) where: Base-Base interactions energy: -1574.336 where: short stacking energy: -662.275 Base-Backbone interact. energy: -2.329 local terms energy: -759.832555 where: bonds (distance) C4'-P energy: -145.993 bonds (distance) P-C4' energy: -146.210 flat angles C4'-P-C4' energy: -168.699 flat angles P-C4'-P energy: -110.277 tors. eta vs tors. theta energy: -188.653 Dist. restrs. and SS energy: 11.118 (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: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -2218.706948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.706948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.694186 (E_RNA) where: Base-Base interactions energy: -1531.296 where: short stacking energy: -617.321 Base-Backbone interact. energy: 1.435 local terms energy: -696.833427 where: bonds (distance) C4'-P energy: -140.058 bonds (distance) P-C4' energy: -136.661 flat angles C4'-P-C4' energy: -145.290 flat angles P-C4'-P energy: -101.227 tors. eta vs tors. theta energy: -173.598 Dist. restrs. and SS energy: 7.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -2113.127923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.127923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.673658 (E_RNA) where: Base-Base interactions energy: -1439.501 where: short stacking energy: -595.787 Base-Backbone interact. energy: 4.143 local terms energy: -699.316016 where: bonds (distance) C4'-P energy: -135.646 bonds (distance) P-C4' energy: -144.302 flat angles C4'-P-C4' energy: -169.089 flat angles P-C4'-P energy: -84.469 tors. eta vs tors. theta energy: -165.810 Dist. restrs. and SS energy: 21.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -2007.856792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.856792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.953435 (E_RNA) where: Base-Base interactions energy: -1363.445 where: short stacking energy: -570.176 Base-Backbone interact. energy: 6.792 local terms energy: -662.300263 where: bonds (distance) C4'-P energy: -129.615 bonds (distance) P-C4' energy: -153.014 flat angles C4'-P-C4' energy: -143.682 flat angles P-C4'-P energy: -76.710 tors. eta vs tors. theta energy: -159.280 Dist. restrs. and SS energy: 11.097 (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: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1927.020369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.020369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.962115 (E_RNA) where: Base-Base interactions energy: -1293.494 where: short stacking energy: -536.989 Base-Backbone interact. energy: -1.002 local terms energy: -645.466270 where: bonds (distance) C4'-P energy: -125.164 bonds (distance) P-C4' energy: -127.853 flat angles C4'-P-C4' energy: -146.137 flat angles P-C4'-P energy: -101.664 tors. eta vs tors. theta energy: -144.648 Dist. restrs. and SS energy: 12.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1763.679193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.679193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.940326 (E_RNA) where: Base-Base interactions energy: -1213.025 where: short stacking energy: -499.194 Base-Backbone interact. energy: -0.307 local terms energy: -571.607702 where: bonds (distance) C4'-P energy: -141.753 bonds (distance) P-C4' energy: -123.646 flat angles C4'-P-C4' energy: -130.135 flat angles P-C4'-P energy: -55.659 tors. eta vs tors. theta energy: -120.415 Dist. restrs. and SS energy: 21.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1593.522018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.522018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.753567 (E_RNA) where: Base-Base interactions energy: -1055.440 where: short stacking energy: -422.121 Base-Backbone interact. energy: -2.405 local terms energy: -553.908754 where: bonds (distance) C4'-P energy: -130.676 bonds (distance) P-C4' energy: -130.845 flat angles C4'-P-C4' energy: -117.438 flat angles P-C4'-P energy: -73.585 tors. eta vs tors. theta energy: -101.364 Dist. restrs. and SS energy: 18.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2596.721497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.721497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.020555 (E_RNA) where: Base-Base interactions energy: -1795.736 where: short stacking energy: -770.245 Base-Backbone interact. energy: 1.218 local terms energy: -810.502623 where: bonds (distance) C4'-P energy: -159.082 bonds (distance) P-C4' energy: -154.301 flat angles C4'-P-C4' energy: -166.561 flat angles P-C4'-P energy: -109.561 tors. eta vs tors. theta energy: -220.997 Dist. restrs. and SS energy: 8.299 (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: 49 Temperature: 0.950000 Total energy: -2527.334209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.334209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.041275 (E_RNA) where: Base-Base interactions energy: -1749.025 where: short stacking energy: -737.558 Base-Backbone interact. energy: -3.948 local terms energy: -782.069104 where: bonds (distance) C4'-P energy: -148.327 bonds (distance) P-C4' energy: -150.194 flat angles C4'-P-C4' energy: -161.859 flat angles P-C4'-P energy: -112.905 tors. eta vs tors. theta energy: -208.784 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2375.510099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.510099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.079152 (E_RNA) where: Base-Base interactions energy: -1636.816 where: short stacking energy: -718.496 Base-Backbone interact. energy: 0.625 local terms energy: -745.888107 where: bonds (distance) C4'-P energy: -134.150 bonds (distance) P-C4' energy: -139.624 flat angles C4'-P-C4' energy: -157.232 flat angles P-C4'-P energy: -108.618 tors. eta vs tors. theta energy: -206.264 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2298.287468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.287468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.547067 (E_RNA) where: Base-Base interactions energy: -1579.962 where: short stacking energy: -679.437 Base-Backbone interact. energy: 2.644 local terms energy: -734.229281 where: bonds (distance) C4'-P energy: -136.301 bonds (distance) P-C4' energy: -152.583 flat angles C4'-P-C4' energy: -161.382 flat angles P-C4'-P energy: -94.683 tors. eta vs tors. theta energy: -189.279 Dist. restrs. and SS energy: 13.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2297.508917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.508917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.240920 (E_RNA) where: Base-Base interactions energy: -1573.574 where: short stacking energy: -675.770 Base-Backbone interact. energy: -3.531 local terms energy: -727.136849 where: bonds (distance) C4'-P energy: -135.359 bonds (distance) P-C4' energy: -142.745 flat angles C4'-P-C4' energy: -154.027 flat angles P-C4'-P energy: -98.515 tors. eta vs tors. theta energy: -196.491 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -2098.378058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.378058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.925767 (E_RNA) where: Base-Base interactions energy: -1437.996 where: short stacking energy: -584.481 Base-Backbone interact. energy: 0.855 local terms energy: -665.784378 where: bonds (distance) C4'-P energy: -135.289 bonds (distance) P-C4' energy: -130.724 flat angles C4'-P-C4' energy: -158.584 flat angles P-C4'-P energy: -86.467 tors. eta vs tors. theta energy: -154.721 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -2026.818353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.818353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.322076 (E_RNA) where: Base-Base interactions energy: -1403.424 where: short stacking energy: -567.382 Base-Backbone interact. energy: 3.294 local terms energy: -640.192082 where: bonds (distance) C4'-P energy: -136.533 bonds (distance) P-C4' energy: -117.957 flat angles C4'-P-C4' energy: -144.660 flat angles P-C4'-P energy: -85.897 tors. eta vs tors. theta energy: -155.145 Dist. restrs. and SS energy: 13.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1875.192389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.192389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.627935 (E_RNA) where: Base-Base interactions energy: -1262.446 where: short stacking energy: -508.940 Base-Backbone interact. energy: -2.480 local terms energy: -624.702190 where: bonds (distance) C4'-P energy: -138.538 bonds (distance) P-C4' energy: -127.380 flat angles C4'-P-C4' energy: -132.155 flat angles P-C4'-P energy: -78.107 tors. eta vs tors. theta energy: -148.522 Dist. restrs. and SS energy: 14.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1729.529833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.529833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.749486 (E_RNA) where: Base-Base interactions energy: -1191.843 where: short stacking energy: -471.808 Base-Backbone interact. energy: -3.069 local terms energy: -545.837469 where: bonds (distance) C4'-P energy: -124.820 bonds (distance) P-C4' energy: -109.978 flat angles C4'-P-C4' energy: -131.770 flat angles P-C4'-P energy: -56.721 tors. eta vs tors. theta energy: -122.548 Dist. restrs. and SS energy: 11.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1603.325823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.325823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.190246 (E_RNA) where: Base-Base interactions energy: -1085.643 where: short stacking energy: -460.406 Base-Backbone interact. energy: -1.770 local terms energy: -545.777539 where: bonds (distance) C4'-P energy: -128.874 bonds (distance) P-C4' energy: -134.260 flat angles C4'-P-C4' energy: -101.728 flat angles P-C4'-P energy: -74.030 tors. eta vs tors. theta energy: -106.885 Dist. restrs. and SS energy: 29.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2594.634310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.634310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.077764 (E_RNA) where: Base-Base interactions energy: -1775.870 where: short stacking energy: -754.764 Base-Backbone interact. energy: -7.000 local terms energy: -820.207950 where: bonds (distance) C4'-P energy: -152.260 bonds (distance) P-C4' energy: -152.787 flat angles C4'-P-C4' energy: -175.812 flat angles P-C4'-P energy: -128.225 tors. eta vs tors. theta energy: -211.124 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2491.468583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.468583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.940596 (E_RNA) where: Base-Base interactions energy: -1695.820 where: short stacking energy: -706.727 Base-Backbone interact. energy: -1.542 local terms energy: -804.579115 where: bonds (distance) C4'-P energy: -157.520 bonds (distance) P-C4' energy: -150.520 flat angles C4'-P-C4' energy: -172.705 flat angles P-C4'-P energy: -116.810 tors. eta vs tors. theta energy: -207.025 Dist. restrs. and SS energy: 10.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2428.635932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.635932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.097247 (E_RNA) where: Base-Base interactions energy: -1652.886 where: short stacking energy: -705.319 Base-Backbone interact. energy: -2.322 local terms energy: -781.889137 where: bonds (distance) C4'-P energy: -142.746 bonds (distance) P-C4' energy: -150.869 flat angles C4'-P-C4' energy: -170.973 flat angles P-C4'-P energy: -88.925 tors. eta vs tors. theta energy: -228.374 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2309.116897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.116897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.234729 (E_RNA) where: Base-Base interactions energy: -1548.776 where: short stacking energy: -634.995 Base-Backbone interact. energy: 4.332 local terms energy: -777.790376 where: bonds (distance) C4'-P energy: -141.975 bonds (distance) P-C4' energy: -160.118 flat angles C4'-P-C4' energy: -165.959 flat angles P-C4'-P energy: -120.845 tors. eta vs tors. theta energy: -188.893 Dist. restrs. and SS energy: 13.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2381.079219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.079219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.820895 (E_RNA) where: Base-Base interactions energy: -1653.874 where: short stacking energy: -686.527 Base-Backbone interact. energy: -2.040 local terms energy: -731.907235 where: bonds (distance) C4'-P energy: -135.537 bonds (distance) P-C4' energy: -129.190 flat angles C4'-P-C4' energy: -152.852 flat angles P-C4'-P energy: -118.228 tors. eta vs tors. theta energy: -196.099 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -2141.947671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.947671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.591406 (E_RNA) where: Base-Base interactions energy: -1457.730 where: short stacking energy: -608.089 Base-Backbone interact. energy: 5.013 local terms energy: -698.873769 where: bonds (distance) C4'-P energy: -131.767 bonds (distance) P-C4' energy: -123.563 flat angles C4'-P-C4' energy: -171.483 flat angles P-C4'-P energy: -101.375 tors. eta vs tors. theta energy: -170.687 Dist. restrs. and SS energy: 9.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -2065.997674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.997674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.441903 (E_RNA) where: Base-Base interactions energy: -1379.772 where: short stacking energy: -582.664 Base-Backbone interact. energy: 5.904 local terms energy: -704.573081 where: bonds (distance) C4'-P energy: -138.220 bonds (distance) P-C4' energy: -149.995 flat angles C4'-P-C4' energy: -150.117 flat angles P-C4'-P energy: -112.057 tors. eta vs tors. theta energy: -154.183 Dist. restrs. and SS energy: 12.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1917.462186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.462186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.939298 (E_RNA) where: Base-Base interactions energy: -1309.661 where: short stacking energy: -543.530 Base-Backbone interact. energy: -3.624 local terms energy: -614.653634 where: bonds (distance) C4'-P energy: -105.160 bonds (distance) P-C4' energy: -127.116 flat angles C4'-P-C4' energy: -148.470 flat angles P-C4'-P energy: -77.629 tors. eta vs tors. theta energy: -156.278 Dist. restrs. and SS energy: 10.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1708.370142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.370142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.995210 (E_RNA) where: Base-Base interactions energy: -1156.396 where: short stacking energy: -497.054 Base-Backbone interact. energy: -0.510 local terms energy: -571.089277 where: bonds (distance) C4'-P energy: -100.588 bonds (distance) P-C4' energy: -132.374 flat angles C4'-P-C4' energy: -129.730 flat angles P-C4'-P energy: -76.019 tors. eta vs tors. theta energy: -132.379 Dist. restrs. and SS energy: 19.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1584.255259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.255259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.139556 (E_RNA) where: Base-Base interactions energy: -1095.298 where: short stacking energy: -431.618 Base-Backbone interact. energy: -1.103 local terms energy: -507.738185 where: bonds (distance) C4'-P energy: -112.441 bonds (distance) P-C4' energy: -141.141 flat angles C4'-P-C4' energy: -106.571 flat angles P-C4'-P energy: -53.123 tors. eta vs tors. theta energy: -94.461 Dist. restrs. and SS energy: 19.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2611.535501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.535501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.592711 (E_RNA) where: Base-Base interactions energy: -1789.915 where: short stacking energy: -754.580 Base-Backbone interact. energy: -3.798 local terms energy: -826.880124 where: bonds (distance) C4'-P energy: -164.981 bonds (distance) P-C4' energy: -162.173 flat angles C4'-P-C4' energy: -174.905 flat angles P-C4'-P energy: -118.732 tors. eta vs tors. theta energy: -206.088 Dist. restrs. and SS energy: 9.057 (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: 51 Temperature: 0.950000 Total energy: -2479.803276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.803276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.957567 (E_RNA) where: Base-Base interactions energy: -1704.164 where: short stacking energy: -722.805 Base-Backbone interact. energy: 4.451 local terms energy: -795.243845 where: bonds (distance) C4'-P energy: -152.130 bonds (distance) P-C4' energy: -144.604 flat angles C4'-P-C4' energy: -167.296 flat angles P-C4'-P energy: -119.066 tors. eta vs tors. theta energy: -212.149 Dist. restrs. and SS energy: 15.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2445.438185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.438185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.231264 (E_RNA) where: Base-Base interactions energy: -1705.124 where: short stacking energy: -698.593 Base-Backbone interact. energy: 4.714 local terms energy: -750.821526 where: bonds (distance) C4'-P energy: -135.034 bonds (distance) P-C4' energy: -139.428 flat angles C4'-P-C4' energy: -163.462 flat angles P-C4'-P energy: -104.937 tors. eta vs tors. theta energy: -207.961 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -2425.888398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.888398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.878419 (E_RNA) where: Base-Base interactions energy: -1656.869 where: short stacking energy: -701.730 Base-Backbone interact. energy: 0.003 local terms energy: -774.012635 where: bonds (distance) C4'-P energy: -150.173 bonds (distance) P-C4' energy: -152.997 flat angles C4'-P-C4' energy: -158.367 flat angles P-C4'-P energy: -100.949 tors. eta vs tors. theta energy: -211.525 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2247.699368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.699368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.405750 (E_RNA) where: Base-Base interactions energy: -1555.489 where: short stacking energy: -651.073 Base-Backbone interact. energy: -1.488 local terms energy: -697.428761 where: bonds (distance) C4'-P energy: -151.512 bonds (distance) P-C4' energy: -130.219 flat angles C4'-P-C4' energy: -150.542 flat angles P-C4'-P energy: -86.311 tors. eta vs tors. theta energy: -178.846 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -2085.392888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.392888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.834263 (E_RNA) where: Base-Base interactions energy: -1439.699 where: short stacking energy: -578.333 Base-Backbone interact. energy: 1.287 local terms energy: -655.422473 where: bonds (distance) C4'-P energy: -120.084 bonds (distance) P-C4' energy: -134.605 flat angles C4'-P-C4' energy: -139.042 flat angles P-C4'-P energy: -108.313 tors. eta vs tors. theta energy: -153.379 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -2022.365459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.365459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.200424 (E_RNA) where: Base-Base interactions energy: -1407.386 where: short stacking energy: -556.077 Base-Backbone interact. energy: 4.919 local terms energy: -633.733281 where: bonds (distance) C4'-P energy: -119.483 bonds (distance) P-C4' energy: -119.452 flat angles C4'-P-C4' energy: -141.023 flat angles P-C4'-P energy: -106.119 tors. eta vs tors. theta energy: -147.657 Dist. restrs. and SS energy: 13.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1926.106706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.106706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.427685 (E_RNA) where: Base-Base interactions energy: -1321.242 where: short stacking energy: -552.995 Base-Backbone interact. energy: -2.947 local terms energy: -611.238577 where: bonds (distance) C4'-P energy: -116.717 bonds (distance) P-C4' energy: -144.402 flat angles C4'-P-C4' energy: -133.746 flat angles P-C4'-P energy: -74.984 tors. eta vs tors. theta energy: -141.390 Dist. restrs. and SS energy: 9.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1707.271484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.271484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.484431 (E_RNA) where: Base-Base interactions energy: -1175.074 where: short stacking energy: -496.014 Base-Backbone interact. energy: 2.070 local terms energy: -557.479800 where: bonds (distance) C4'-P energy: -133.453 bonds (distance) P-C4' energy: -110.060 flat angles C4'-P-C4' energy: -126.069 flat angles P-C4'-P energy: -74.068 tors. eta vs tors. theta energy: -113.830 Dist. restrs. and SS energy: 23.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1596.904782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.904782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.429642 (E_RNA) where: Base-Base interactions energy: -1128.106 where: short stacking energy: -425.463 Base-Backbone interact. energy: -2.471 local terms energy: -488.852680 where: bonds (distance) C4'-P energy: -117.411 bonds (distance) P-C4' energy: -128.623 flat angles C4'-P-C4' energy: -104.423 flat angles P-C4'-P energy: -48.412 tors. eta vs tors. theta energy: -89.983 Dist. restrs. and SS energy: 22.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2616.485571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.485571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.722100 (E_RNA) where: Base-Base interactions energy: -1797.836 where: short stacking energy: -771.580 Base-Backbone interact. energy: -1.667 local terms energy: -825.218811 where: bonds (distance) C4'-P energy: -160.288 bonds (distance) P-C4' energy: -154.832 flat angles C4'-P-C4' energy: -179.401 flat angles P-C4'-P energy: -111.820 tors. eta vs tors. theta energy: -218.878 Dist. restrs. and SS energy: 8.237 (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: 52 Temperature: 0.950000 Total energy: -2528.818785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.818785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.322655 (E_RNA) where: Base-Base interactions energy: -1778.635 where: short stacking energy: -749.701 Base-Backbone interact. energy: -6.083 local terms energy: -756.603751 where: bonds (distance) C4'-P energy: -136.853 bonds (distance) P-C4' energy: -150.865 flat angles C4'-P-C4' energy: -155.648 flat angles P-C4'-P energy: -107.338 tors. eta vs tors. theta energy: -205.899 Dist. restrs. and SS energy: 12.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2460.767924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.767924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.714777 (E_RNA) where: Base-Base interactions energy: -1712.077 where: short stacking energy: -720.287 Base-Backbone interact. energy: -5.983 local terms energy: -752.654400 where: bonds (distance) C4'-P energy: -134.267 bonds (distance) P-C4' energy: -137.992 flat angles C4'-P-C4' energy: -164.960 flat angles P-C4'-P energy: -105.325 tors. eta vs tors. theta energy: -210.110 Dist. restrs. and SS energy: 9.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2416.729170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.729170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.851925 (E_RNA) where: Base-Base interactions energy: -1633.485 where: short stacking energy: -692.002 Base-Backbone interact. energy: -2.091 local terms energy: -788.275859 where: bonds (distance) C4'-P energy: -137.912 bonds (distance) P-C4' energy: -153.850 flat angles C4'-P-C4' energy: -172.072 flat angles P-C4'-P energy: -110.616 tors. eta vs tors. theta energy: -213.826 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -2229.851267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.851267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.946006 (E_RNA) where: Base-Base interactions energy: -1518.413 where: short stacking energy: -621.924 Base-Backbone interact. energy: -4.721 local terms energy: -716.812393 where: bonds (distance) C4'-P energy: -141.474 bonds (distance) P-C4' energy: -148.218 flat angles C4'-P-C4' energy: -154.546 flat angles P-C4'-P energy: -95.371 tors. eta vs tors. theta energy: -177.203 Dist. restrs. and SS energy: 10.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -2166.554297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.554297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.357227 (E_RNA) where: Base-Base interactions energy: -1497.194 where: short stacking energy: -607.635 Base-Backbone interact. energy: 1.003 local terms energy: -681.167031 where: bonds (distance) C4'-P energy: -130.569 bonds (distance) P-C4' energy: -115.462 flat angles C4'-P-C4' energy: -151.275 flat angles P-C4'-P energy: -113.229 tors. eta vs tors. theta energy: -170.632 Dist. restrs. and SS energy: 10.803 (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: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -2003.680935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.680935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.531935 (E_RNA) where: Base-Base interactions energy: -1366.011 where: short stacking energy: -561.155 Base-Backbone interact. energy: -2.177 local terms energy: -666.344132 where: bonds (distance) C4'-P energy: -138.063 bonds (distance) P-C4' energy: -131.950 flat angles C4'-P-C4' energy: -141.884 flat angles P-C4'-P energy: -92.168 tors. eta vs tors. theta energy: -162.279 Dist. restrs. and SS energy: 30.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1894.902244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.902244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.215288 (E_RNA) where: Base-Base interactions energy: -1293.174 where: short stacking energy: -517.866 Base-Backbone interact. energy: 2.445 local terms energy: -619.486571 where: bonds (distance) C4'-P energy: -120.235 bonds (distance) P-C4' energy: -128.946 flat angles C4'-P-C4' energy: -146.028 flat angles P-C4'-P energy: -89.798 tors. eta vs tors. theta energy: -134.479 Dist. restrs. and SS energy: 15.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1728.000163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.000163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.007848 (E_RNA) where: Base-Base interactions energy: -1176.928 where: short stacking energy: -490.416 Base-Backbone interact. energy: 1.208 local terms energy: -567.288358 where: bonds (distance) C4'-P energy: -110.173 bonds (distance) P-C4' energy: -123.397 flat angles C4'-P-C4' energy: -139.978 flat angles P-C4'-P energy: -76.132 tors. eta vs tors. theta energy: -117.609 Dist. restrs. and SS energy: 15.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1627.666192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.666192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.968096 (E_RNA) where: Base-Base interactions energy: -1100.059 where: short stacking energy: -445.203 Base-Backbone interact. energy: -0.587 local terms energy: -548.322382 where: bonds (distance) C4'-P energy: -107.922 bonds (distance) P-C4' energy: -124.507 flat angles C4'-P-C4' energy: -125.720 flat angles P-C4'-P energy: -79.987 tors. eta vs tors. theta energy: -110.186 Dist. restrs. and SS energy: 21.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2641.355400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.355400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.894394 (E_RNA) where: Base-Base interactions energy: -1805.416 where: short stacking energy: -768.942 Base-Backbone interact. energy: -2.245 local terms energy: -843.233047 where: bonds (distance) C4'-P energy: -157.052 bonds (distance) P-C4' energy: -164.499 flat angles C4'-P-C4' energy: -176.656 flat angles P-C4'-P energy: -126.590 tors. eta vs tors. theta energy: -218.436 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2503.276913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.276913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.814138 (E_RNA) where: Base-Base interactions energy: -1724.146 where: short stacking energy: -707.300 Base-Backbone interact. energy: -0.237 local terms energy: -787.431093 where: bonds (distance) C4'-P energy: -148.667 bonds (distance) P-C4' energy: -148.682 flat angles C4'-P-C4' energy: -169.779 flat angles P-C4'-P energy: -116.491 tors. eta vs tors. theta energy: -203.812 Dist. restrs. and SS energy: 8.537 (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: 53 Temperature: 1.000000 Total energy: -2463.477846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.477846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.333970 (E_RNA) where: Base-Base interactions energy: -1714.344 where: short stacking energy: -713.497 Base-Backbone interact. energy: -3.304 local terms energy: -756.686159 where: bonds (distance) C4'-P energy: -157.732 bonds (distance) P-C4' energy: -142.739 flat angles C4'-P-C4' energy: -155.833 flat angles P-C4'-P energy: -101.776 tors. eta vs tors. theta energy: -198.606 Dist. restrs. and SS energy: 10.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2435.489323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.489323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.280263 (E_RNA) where: Base-Base interactions energy: -1665.058 where: short stacking energy: -716.721 Base-Backbone interact. energy: -3.427 local terms energy: -771.795282 where: bonds (distance) C4'-P energy: -151.798 bonds (distance) P-C4' energy: -138.700 flat angles C4'-P-C4' energy: -160.515 flat angles P-C4'-P energy: -102.414 tors. eta vs tors. theta energy: -218.369 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -2232.776515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.776515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.599973 (E_RNA) where: Base-Base interactions energy: -1543.737 where: short stacking energy: -632.103 Base-Backbone interact. energy: 2.773 local terms energy: -702.636758 where: bonds (distance) C4'-P energy: -142.402 bonds (distance) P-C4' energy: -133.093 flat angles C4'-P-C4' energy: -144.601 flat angles P-C4'-P energy: -108.589 tors. eta vs tors. theta energy: -173.951 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -2170.929074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.929074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.341332 (E_RNA) where: Base-Base interactions energy: -1484.949 where: short stacking energy: -612.145 Base-Backbone interact. energy: 2.427 local terms energy: -695.818613 where: bonds (distance) C4'-P energy: -130.120 bonds (distance) P-C4' energy: -125.163 flat angles C4'-P-C4' energy: -148.695 flat angles P-C4'-P energy: -110.398 tors. eta vs tors. theta energy: -181.443 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -2036.243445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.243445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.323114 (E_RNA) where: Base-Base interactions energy: -1417.322 where: short stacking energy: -565.085 Base-Backbone interact. energy: 0.525 local terms energy: -638.526660 where: bonds (distance) C4'-P energy: -124.518 bonds (distance) P-C4' energy: -117.276 flat angles C4'-P-C4' energy: -138.028 flat angles P-C4'-P energy: -88.077 tors. eta vs tors. theta energy: -170.627 Dist. restrs. and SS energy: 19.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1898.399716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.399716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.942623 (E_RNA) where: Base-Base interactions energy: -1293.795 where: short stacking energy: -548.062 Base-Backbone interact. energy: 4.691 local terms energy: -621.838140 where: bonds (distance) C4'-P energy: -116.244 bonds (distance) P-C4' energy: -143.019 flat angles C4'-P-C4' energy: -148.115 flat angles P-C4'-P energy: -81.643 tors. eta vs tors. theta energy: -132.816 Dist. restrs. and SS energy: 12.543 (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: 53 Temperature: 1.300000 Total energy: -1773.751206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.751206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.317322 (E_RNA) where: Base-Base interactions energy: -1224.384 where: short stacking energy: -501.751 Base-Backbone interact. energy: -1.987 local terms energy: -557.946882 where: bonds (distance) C4'-P energy: -105.162 bonds (distance) P-C4' energy: -124.999 flat angles C4'-P-C4' energy: -128.667 flat angles P-C4'-P energy: -66.407 tors. eta vs tors. theta energy: -132.711 Dist. restrs. and SS energy: 10.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1608.049248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.049248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.711540 (E_RNA) where: Base-Base interactions energy: -1088.454 where: short stacking energy: -454.927 Base-Backbone interact. energy: -0.288 local terms energy: -556.969646 where: bonds (distance) C4'-P energy: -123.493 bonds (distance) P-C4' energy: -111.855 flat angles C4'-P-C4' energy: -138.394 flat angles P-C4'-P energy: -83.864 tors. eta vs tors. theta energy: -99.364 Dist. restrs. and SS energy: 37.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2650.587067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.587067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.334067 (E_RNA) where: Base-Base interactions energy: -1810.134 where: short stacking energy: -784.379 Base-Backbone interact. energy: -3.505 local terms energy: -844.694374 where: bonds (distance) C4'-P energy: -141.302 bonds (distance) P-C4' energy: -176.839 flat angles C4'-P-C4' energy: -177.054 flat angles P-C4'-P energy: -115.976 tors. eta vs tors. theta energy: -233.523 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2509.996196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.996196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.561957 (E_RNA) where: Base-Base interactions energy: -1757.713 where: short stacking energy: -716.713 Base-Backbone interact. energy: -0.712 local terms energy: -761.137732 where: bonds (distance) C4'-P energy: -135.779 bonds (distance) P-C4' energy: -145.703 flat angles C4'-P-C4' energy: -168.007 flat angles P-C4'-P energy: -103.497 tors. eta vs tors. theta energy: -208.153 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2485.208145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.208145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.745123 (E_RNA) where: Base-Base interactions energy: -1683.367 where: short stacking energy: -703.359 Base-Backbone interact. energy: -0.593 local terms energy: -802.784859 where: bonds (distance) C4'-P energy: -140.020 bonds (distance) P-C4' energy: -160.010 flat angles C4'-P-C4' energy: -167.958 flat angles P-C4'-P energy: -118.236 tors. eta vs tors. theta energy: -216.560 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2396.967435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.967435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.431456 (E_RNA) where: Base-Base interactions energy: -1659.348 where: short stacking energy: -662.013 Base-Backbone interact. energy: -1.130 local terms energy: -743.953566 where: bonds (distance) C4'-P energy: -148.264 bonds (distance) P-C4' energy: -148.027 flat angles C4'-P-C4' energy: -164.339 flat angles P-C4'-P energy: -91.550 tors. eta vs tors. theta energy: -191.773 Dist. restrs. and SS energy: 7.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2217.277357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.277357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.419471 (E_RNA) where: Base-Base interactions energy: -1551.622 where: short stacking energy: -647.472 Base-Backbone interact. energy: 0.122 local terms energy: -670.919946 where: bonds (distance) C4'-P energy: -126.854 bonds (distance) P-C4' energy: -127.888 flat angles C4'-P-C4' energy: -153.225 flat angles P-C4'-P energy: -94.887 tors. eta vs tors. theta energy: -168.066 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -2156.440399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.440399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.607177 (E_RNA) where: Base-Base interactions energy: -1463.113 where: short stacking energy: -599.300 Base-Backbone interact. energy: -3.998 local terms energy: -700.495857 where: bonds (distance) C4'-P energy: -120.576 bonds (distance) P-C4' energy: -151.093 flat angles C4'-P-C4' energy: -149.496 flat angles P-C4'-P energy: -102.427 tors. eta vs tors. theta energy: -176.904 Dist. restrs. and SS energy: 11.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -2004.096397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.096397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.285351 (E_RNA) where: Base-Base interactions energy: -1421.612 where: short stacking energy: -584.632 Base-Backbone interact. energy: 2.479 local terms energy: -609.152882 where: bonds (distance) C4'-P energy: -120.571 bonds (distance) P-C4' energy: -124.228 flat angles C4'-P-C4' energy: -119.267 flat angles P-C4'-P energy: -88.508 tors. eta vs tors. theta energy: -156.578 Dist. restrs. and SS energy: 24.189 (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: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1897.980177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.980177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.018114 (E_RNA) where: Base-Base interactions energy: -1318.751 where: short stacking energy: -539.235 Base-Backbone interact. energy: -3.323 local terms energy: -584.943975 where: bonds (distance) C4'-P energy: -132.330 bonds (distance) P-C4' energy: -116.771 flat angles C4'-P-C4' energy: -131.198 flat angles P-C4'-P energy: -69.213 tors. eta vs tors. theta energy: -135.431 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1789.789778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.789778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.200509 (E_RNA) where: Base-Base interactions energy: -1197.654 where: short stacking energy: -488.973 Base-Backbone interact. energy: -3.851 local terms energy: -599.695651 where: bonds (distance) C4'-P energy: -118.956 bonds (distance) P-C4' energy: -138.923 flat angles C4'-P-C4' energy: -124.800 flat angles P-C4'-P energy: -97.662 tors. eta vs tors. theta energy: -119.354 Dist. restrs. and SS energy: 11.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1636.691126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.691126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.133682 (E_RNA) where: Base-Base interactions energy: -1112.250 where: short stacking energy: -461.771 Base-Backbone interact. energy: -3.064 local terms energy: -544.819350 where: bonds (distance) C4'-P energy: -123.389 bonds (distance) P-C4' energy: -130.244 flat angles C4'-P-C4' energy: -138.436 flat angles P-C4'-P energy: -51.463 tors. eta vs tors. theta energy: -101.287 Dist. restrs. and SS energy: 23.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2662.217626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.217626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.216456 (E_RNA) where: Base-Base interactions energy: -1828.059 where: short stacking energy: -778.040 Base-Backbone interact. energy: -1.556 local terms energy: -838.601758 where: bonds (distance) C4'-P energy: -155.410 bonds (distance) P-C4' energy: -166.664 flat angles C4'-P-C4' energy: -178.937 flat angles P-C4'-P energy: -117.039 tors. eta vs tors. theta energy: -220.551 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2461.041063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.041063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.322676 (E_RNA) where: Base-Base interactions energy: -1704.520 where: short stacking energy: -714.292 Base-Backbone interact. energy: -3.323 local terms energy: -765.479945 where: bonds (distance) C4'-P energy: -151.219 bonds (distance) P-C4' energy: -139.713 flat angles C4'-P-C4' energy: -156.337 flat angles P-C4'-P energy: -113.017 tors. eta vs tors. theta energy: -205.195 Dist. restrs. and SS energy: 12.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2484.213203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.213203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.053315 (E_RNA) where: Base-Base interactions energy: -1689.499 where: short stacking energy: -709.591 Base-Backbone interact. energy: -3.191 local terms energy: -797.363266 where: bonds (distance) C4'-P energy: -139.988 bonds (distance) P-C4' energy: -142.454 flat angles C4'-P-C4' energy: -180.559 flat angles P-C4'-P energy: -121.352 tors. eta vs tors. theta energy: -213.010 Dist. restrs. and SS energy: 5.840 (S_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: 55 Temperature: 1.050000 Total energy: -2379.186644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.186644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.820714 (E_RNA) where: Base-Base interactions energy: -1655.209 where: short stacking energy: -687.187 Base-Backbone interact. energy: -3.803 local terms energy: -731.808878 where: bonds (distance) C4'-P energy: -145.280 bonds (distance) P-C4' energy: -134.237 flat angles C4'-P-C4' energy: -151.279 flat angles P-C4'-P energy: -98.352 tors. eta vs tors. theta energy: -202.662 Dist. restrs. and SS energy: 11.634 (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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2246.000498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.000498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.671708 (E_RNA) where: Base-Base interactions energy: -1549.021 where: short stacking energy: -633.227 Base-Backbone interact. energy: -2.973 local terms energy: -700.678287 where: bonds (distance) C4'-P energy: -161.461 bonds (distance) P-C4' energy: -133.675 flat angles C4'-P-C4' energy: -151.571 flat angles P-C4'-P energy: -84.816 tors. eta vs tors. theta energy: -169.155 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -2165.327103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.327103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.328283 (E_RNA) where: Base-Base interactions energy: -1492.053 where: short stacking energy: -605.262 Base-Backbone interact. energy: -1.234 local terms energy: -680.041039 where: bonds (distance) C4'-P energy: -139.404 bonds (distance) P-C4' energy: -138.559 flat angles C4'-P-C4' energy: -142.296 flat angles P-C4'-P energy: -93.509 tors. eta vs tors. theta energy: -166.273 Dist. restrs. and SS energy: 8.001 (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: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -2097.617071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.617071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.416982 (E_RNA) where: Base-Base interactions energy: -1425.442 where: short stacking energy: -588.267 Base-Backbone interact. energy: 3.093 local terms energy: -689.068096 where: bonds (distance) C4'-P energy: -136.350 bonds (distance) P-C4' energy: -128.504 flat angles C4'-P-C4' energy: -140.932 flat angles P-C4'-P energy: -110.172 tors. eta vs tors. theta energy: -173.110 Dist. restrs. and SS energy: 13.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1900.456427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.456427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.891033 (E_RNA) where: Base-Base interactions energy: -1314.124 where: short stacking energy: -526.429 Base-Backbone interact. energy: -4.388 local terms energy: -589.379071 where: bonds (distance) C4'-P energy: -97.097 bonds (distance) P-C4' energy: -131.598 flat angles C4'-P-C4' energy: -135.483 flat angles P-C4'-P energy: -86.952 tors. eta vs tors. theta energy: -138.249 Dist. restrs. and SS energy: 7.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1796.574398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.574398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.095188 (E_RNA) where: Base-Base interactions energy: -1245.500 where: short stacking energy: -518.832 Base-Backbone interact. energy: 2.720 local terms energy: -571.314539 where: bonds (distance) C4'-P energy: -119.729 bonds (distance) P-C4' energy: -120.261 flat angles C4'-P-C4' energy: -139.761 flat angles P-C4'-P energy: -66.934 tors. eta vs tors. theta energy: -124.630 Dist. restrs. and SS energy: 17.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1608.623488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.623488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.071044 (E_RNA) where: Base-Base interactions energy: -1111.703 where: short stacking energy: -435.818 Base-Backbone interact. energy: 1.022 local terms energy: -523.390722 where: bonds (distance) C4'-P energy: -123.364 bonds (distance) P-C4' energy: -126.207 flat angles C4'-P-C4' energy: -111.559 flat angles P-C4'-P energy: -75.305 tors. eta vs tors. theta energy: -86.956 Dist. restrs. and SS energy: 25.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2653.836607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.836607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.482423 (E_RNA) where: Base-Base interactions energy: -1819.532 where: short stacking energy: -779.851 Base-Backbone interact. energy: -3.529 local terms energy: -839.421716 where: bonds (distance) C4'-P energy: -158.805 bonds (distance) P-C4' energy: -166.630 flat angles C4'-P-C4' energy: -174.042 flat angles P-C4'-P energy: -116.577 tors. eta vs tors. theta energy: -223.366 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2499.160854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.160854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.079131 (E_RNA) where: Base-Base interactions energy: -1723.750 where: short stacking energy: -725.447 Base-Backbone interact. energy: -5.810 local terms energy: -778.519209 where: bonds (distance) C4'-P energy: -140.890 bonds (distance) P-C4' energy: -168.048 flat angles C4'-P-C4' energy: -163.691 flat angles P-C4'-P energy: -101.304 tors. eta vs tors. theta energy: -204.586 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: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2481.702757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.702757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.249502 (E_RNA) where: Base-Base interactions energy: -1696.203 where: short stacking energy: -715.866 Base-Backbone interact. energy: -3.548 local terms energy: -787.498942 where: bonds (distance) C4'-P energy: -151.348 bonds (distance) P-C4' energy: -151.174 flat angles C4'-P-C4' energy: -163.017 flat angles P-C4'-P energy: -105.492 tors. eta vs tors. theta energy: -216.469 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -2414.517179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.517179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.084489 (E_RNA) where: Base-Base interactions energy: -1652.045 where: short stacking energy: -706.629 Base-Backbone interact. energy: 0.819 local terms energy: -772.858243 where: bonds (distance) C4'-P energy: -129.049 bonds (distance) P-C4' energy: -151.551 flat angles C4'-P-C4' energy: -170.973 flat angles P-C4'-P energy: -111.175 tors. eta vs tors. theta energy: -210.110 Dist. restrs. and SS energy: 9.567 (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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -2249.045558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.045558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.406631 (E_RNA) where: Base-Base interactions energy: -1539.742 where: short stacking energy: -623.601 Base-Backbone interact. energy: 4.174 local terms energy: -720.838066 where: bonds (distance) C4'-P energy: -147.458 bonds (distance) P-C4' energy: -129.919 flat angles C4'-P-C4' energy: -164.206 flat angles P-C4'-P energy: -102.698 tors. eta vs tors. theta energy: -176.557 Dist. restrs. and SS energy: 7.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -2186.590375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.590375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.471302 (E_RNA) where: Base-Base interactions energy: -1486.955 where: short stacking energy: -626.170 Base-Backbone interact. energy: 5.372 local terms energy: -712.887878 where: bonds (distance) C4'-P energy: -131.436 bonds (distance) P-C4' energy: -135.085 flat angles C4'-P-C4' energy: -160.472 flat angles P-C4'-P energy: -105.573 tors. eta vs tors. theta energy: -180.321 Dist. restrs. and SS energy: 7.881 (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: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -2141.051656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.051656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.360325 (E_RNA) where: Base-Base interactions energy: -1463.910 where: short stacking energy: -592.437 Base-Backbone interact. energy: -2.747 local terms energy: -688.703427 where: bonds (distance) C4'-P energy: -142.658 bonds (distance) P-C4' energy: -143.740 flat angles C4'-P-C4' energy: -143.436 flat angles P-C4'-P energy: -92.748 tors. eta vs tors. theta energy: -166.121 Dist. restrs. and SS energy: 14.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1887.331653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.331653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.839388 (E_RNA) where: Base-Base interactions energy: -1280.286 where: short stacking energy: -519.427 Base-Backbone interact. energy: -2.265 local terms energy: -613.288121 where: bonds (distance) C4'-P energy: -117.845 bonds (distance) P-C4' energy: -149.182 flat angles C4'-P-C4' energy: -131.935 flat angles P-C4'-P energy: -75.673 tors. eta vs tors. theta energy: -138.653 Dist. restrs. and SS energy: 8.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1785.781307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.781307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.918449 (E_RNA) where: Base-Base interactions energy: -1217.287 where: short stacking energy: -515.899 Base-Backbone interact. energy: 2.020 local terms energy: -583.650943 where: bonds (distance) C4'-P energy: -128.566 bonds (distance) P-C4' energy: -119.626 flat angles C4'-P-C4' energy: -138.316 flat angles P-C4'-P energy: -66.581 tors. eta vs tors. theta energy: -130.562 Dist. restrs. and SS energy: 13.137 (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: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1565.852811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.852811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.095555 (E_RNA) where: Base-Base interactions energy: -1041.388 where: short stacking energy: -399.053 Base-Backbone interact. energy: -0.331 local terms energy: -553.376905 where: bonds (distance) C4'-P energy: -121.713 bonds (distance) P-C4' energy: -132.830 flat angles C4'-P-C4' energy: -133.632 flat angles P-C4'-P energy: -70.130 tors. eta vs tors. theta energy: -95.072 Dist. restrs. and SS energy: 29.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2686.937320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.937320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.169703 (E_RNA) where: Base-Base interactions energy: -1850.319 where: short stacking energy: -774.523 Base-Backbone interact. energy: -5.067 local terms energy: -836.783193 where: bonds (distance) C4'-P energy: -142.327 bonds (distance) P-C4' energy: -168.788 flat angles C4'-P-C4' energy: -172.241 flat angles P-C4'-P energy: -128.643 tors. eta vs tors. theta energy: -224.784 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2581.550702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.550702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.273941 (E_RNA) where: Base-Base interactions energy: -1749.878 where: short stacking energy: -778.267 Base-Backbone interact. energy: 2.007 local terms energy: -836.403010 where: bonds (distance) C4'-P energy: -151.596 bonds (distance) P-C4' energy: -156.259 flat angles C4'-P-C4' energy: -181.561 flat angles P-C4'-P energy: -109.142 tors. eta vs tors. theta energy: -237.845 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: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2450.808764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.808764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.355890 (E_RNA) where: Base-Base interactions energy: -1677.991 where: short stacking energy: -688.561 Base-Backbone interact. energy: 1.468 local terms energy: -781.832383 where: bonds (distance) C4'-P energy: -147.283 bonds (distance) P-C4' energy: -160.119 flat angles C4'-P-C4' energy: -166.947 flat angles P-C4'-P energy: -111.168 tors. eta vs tors. theta energy: -196.315 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2382.060705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.060705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.297451 (E_RNA) where: Base-Base interactions energy: -1635.949 where: short stacking energy: -686.003 Base-Backbone interact. energy: -1.338 local terms energy: -752.010538 where: bonds (distance) C4'-P energy: -143.051 bonds (distance) P-C4' energy: -143.820 flat angles C4'-P-C4' energy: -152.173 flat angles P-C4'-P energy: -121.377 tors. eta vs tors. theta energy: -191.591 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2254.053706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.053706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.062790 (E_RNA) where: Base-Base interactions energy: -1534.693 where: short stacking energy: -614.157 Base-Backbone interact. energy: -0.570 local terms energy: -730.799931 where: bonds (distance) C4'-P energy: -150.358 bonds (distance) P-C4' energy: -151.682 flat angles C4'-P-C4' energy: -148.758 flat angles P-C4'-P energy: -94.137 tors. eta vs tors. theta energy: -185.865 Dist. restrs. and SS energy: 12.009 (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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -2171.794949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.794949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.052123 (E_RNA) where: Base-Base interactions energy: -1484.240 where: short stacking energy: -613.972 Base-Backbone interact. energy: -3.070 local terms energy: -693.742402 where: bonds (distance) C4'-P energy: -132.387 bonds (distance) P-C4' energy: -135.114 flat angles C4'-P-C4' energy: -152.462 flat angles P-C4'-P energy: -100.768 tors. eta vs tors. theta energy: -173.012 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -2087.569692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.569692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.217894 (E_RNA) where: Base-Base interactions energy: -1440.666 where: short stacking energy: -608.898 Base-Backbone interact. energy: -3.442 local terms energy: -661.109985 where: bonds (distance) C4'-P energy: -113.924 bonds (distance) P-C4' energy: -133.950 flat angles C4'-P-C4' energy: -157.239 flat angles P-C4'-P energy: -89.400 tors. eta vs tors. theta energy: -166.596 Dist. restrs. and SS energy: 17.648 (S_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: 57 Temperature: 1.250000 Total energy: -1904.546785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.546785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.366921 (E_RNA) where: Base-Base interactions energy: -1261.888 where: short stacking energy: -530.409 Base-Backbone interact. energy: -1.558 local terms energy: -651.921340 where: bonds (distance) C4'-P energy: -138.234 bonds (distance) P-C4' energy: -133.071 flat angles C4'-P-C4' energy: -154.752 flat angles P-C4'-P energy: -84.931 tors. eta vs tors. theta energy: -140.934 Dist. restrs. and SS energy: 10.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1821.795932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.795932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.821988 (E_RNA) where: Base-Base interactions energy: -1252.202 where: short stacking energy: -524.509 Base-Backbone interact. energy: -1.241 local terms energy: -582.378597 where: bonds (distance) C4'-P energy: -99.421 bonds (distance) P-C4' energy: -133.670 flat angles C4'-P-C4' energy: -131.198 flat angles P-C4'-P energy: -79.696 tors. eta vs tors. theta energy: -138.393 Dist. restrs. and SS energy: 14.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1591.581727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.581727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.329797 (E_RNA) where: Base-Base interactions energy: -1076.429 where: short stacking energy: -438.844 Base-Backbone interact. energy: -0.412 local terms energy: -538.489115 where: bonds (distance) C4'-P energy: -117.528 bonds (distance) P-C4' energy: -130.451 flat angles C4'-P-C4' energy: -101.359 flat angles P-C4'-P energy: -74.205 tors. eta vs tors. theta energy: -114.946 Dist. restrs. and SS energy: 23.748 (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: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2606.939897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.939897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.709503 (E_RNA) where: Base-Base interactions energy: -1815.851 where: short stacking energy: -741.731 Base-Backbone interact. energy: 0.067 local terms energy: -793.925137 where: bonds (distance) C4'-P energy: -144.555 bonds (distance) P-C4' energy: -145.016 flat angles C4'-P-C4' energy: -169.790 flat angles P-C4'-P energy: -124.555 tors. eta vs tors. theta energy: -210.009 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: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2615.846609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.846609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.904023 (E_RNA) where: Base-Base interactions energy: -1798.848 where: short stacking energy: -794.144 Base-Backbone interact. energy: -3.009 local terms energy: -819.046934 where: bonds (distance) C4'-P energy: -157.065 bonds (distance) P-C4' energy: -146.822 flat angles C4'-P-C4' energy: -178.280 flat angles P-C4'-P energy: -112.485 tors. eta vs tors. theta energy: -224.394 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: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2443.377099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.377099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.114461 (E_RNA) where: Base-Base interactions energy: -1684.176 where: short stacking energy: -674.205 Base-Backbone interact. energy: -5.112 local terms energy: -759.826916 where: bonds (distance) C4'-P energy: -158.554 bonds (distance) P-C4' energy: -134.149 flat angles C4'-P-C4' energy: -155.348 flat angles P-C4'-P energy: -123.176 tors. eta vs tors. theta energy: -188.601 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2358.134695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.134695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.181066 (E_RNA) where: Base-Base interactions energy: -1618.532 where: short stacking energy: -688.746 Base-Backbone interact. energy: 1.319 local terms energy: -748.968323 where: bonds (distance) C4'-P energy: -143.959 bonds (distance) P-C4' energy: -148.461 flat angles C4'-P-C4' energy: -144.533 flat angles P-C4'-P energy: -107.816 tors. eta vs tors. theta energy: -204.200 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -2218.590588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.590588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.315877 (E_RNA) where: Base-Base interactions energy: -1516.507 where: short stacking energy: -644.696 Base-Backbone interact. energy: -1.641 local terms energy: -709.167798 where: bonds (distance) C4'-P energy: -133.115 bonds (distance) P-C4' energy: -136.039 flat angles C4'-P-C4' energy: -153.354 flat angles P-C4'-P energy: -98.092 tors. eta vs tors. theta energy: -188.568 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -2184.416133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.416133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.934441 (E_RNA) where: Base-Base interactions energy: -1495.816 where: short stacking energy: -611.504 Base-Backbone interact. energy: -2.263 local terms energy: -702.854922 where: bonds (distance) C4'-P energy: -134.645 bonds (distance) P-C4' energy: -151.649 flat angles C4'-P-C4' energy: -145.372 flat angles P-C4'-P energy: -95.758 tors. eta vs tors. theta energy: -175.430 Dist. restrs. and SS energy: 16.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -2092.452887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.452887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.258630 (E_RNA) where: Base-Base interactions energy: -1480.803 where: short stacking energy: -608.379 Base-Backbone interact. energy: -2.348 local terms energy: -625.108028 where: bonds (distance) C4'-P energy: -116.385 bonds (distance) P-C4' energy: -121.242 flat angles C4'-P-C4' energy: -147.366 flat angles P-C4'-P energy: -76.812 tors. eta vs tors. theta energy: -163.303 Dist. restrs. and SS energy: 15.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1918.390786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.390786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.178428 (E_RNA) where: Base-Base interactions energy: -1319.362 where: short stacking energy: -548.116 Base-Backbone interact. energy: 1.004 local terms energy: -610.820216 where: bonds (distance) C4'-P energy: -129.302 bonds (distance) P-C4' energy: -129.920 flat angles C4'-P-C4' energy: -131.394 flat angles P-C4'-P energy: -84.377 tors. eta vs tors. theta energy: -135.827 Dist. restrs. and SS energy: 10.788 (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: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1828.036583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.036583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.592066 (E_RNA) where: Base-Base interactions energy: -1239.095 where: short stacking energy: -486.883 Base-Backbone interact. energy: -0.410 local terms energy: -596.086864 where: bonds (distance) C4'-P energy: -124.520 bonds (distance) P-C4' energy: -135.509 flat angles C4'-P-C4' energy: -136.027 flat angles P-C4'-P energy: -93.098 tors. eta vs tors. theta energy: -106.932 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1660.608543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.608543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.907267 (E_RNA) where: Base-Base interactions energy: -1134.883 where: short stacking energy: -446.910 Base-Backbone interact. energy: -1.427 local terms energy: -544.596919 where: bonds (distance) C4'-P energy: -109.349 bonds (distance) P-C4' energy: -116.304 flat angles C4'-P-C4' energy: -145.555 flat angles P-C4'-P energy: -73.919 tors. eta vs tors. theta energy: -99.471 Dist. restrs. and SS energy: 20.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2657.371534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.371534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.633911 (E_RNA) where: Base-Base interactions energy: -1836.349 where: short stacking energy: -789.090 Base-Backbone interact. energy: -1.887 local terms energy: -826.398489 where: bonds (distance) C4'-P energy: -144.323 bonds (distance) P-C4' energy: -165.089 flat angles C4'-P-C4' energy: -180.138 flat angles P-C4'-P energy: -109.488 tors. eta vs tors. theta energy: -227.361 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2603.427770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.427770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.342741 (E_RNA) where: Base-Base interactions energy: -1779.339 where: short stacking energy: -733.003 Base-Backbone interact. energy: -4.993 local terms energy: -823.011051 where: bonds (distance) C4'-P energy: -143.318 bonds (distance) P-C4' energy: -152.038 flat angles C4'-P-C4' energy: -184.987 flat angles P-C4'-P energy: -123.833 tors. eta vs tors. theta energy: -218.835 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: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2413.442437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.442437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.281521 (E_RNA) where: Base-Base interactions energy: -1652.219 where: short stacking energy: -672.278 Base-Backbone interact. energy: -2.924 local terms energy: -768.138504 where: bonds (distance) C4'-P energy: -151.547 bonds (distance) P-C4' energy: -148.060 flat angles C4'-P-C4' energy: -175.958 flat angles P-C4'-P energy: -87.434 tors. eta vs tors. theta energy: -205.139 Dist. restrs. and SS energy: 9.839 (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: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2385.670350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.670350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.458100 (E_RNA) where: Base-Base interactions energy: -1638.577 where: short stacking energy: -704.984 Base-Backbone interact. energy: -0.386 local terms energy: -755.495061 where: bonds (distance) C4'-P energy: -154.182 bonds (distance) P-C4' energy: -139.989 flat angles C4'-P-C4' energy: -160.668 flat angles P-C4'-P energy: -88.746 tors. eta vs tors. theta energy: -211.910 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -2295.521438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.521438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.111554 (E_RNA) where: Base-Base interactions energy: -1536.534 where: short stacking energy: -641.209 Base-Backbone interact. energy: -3.290 local terms energy: -761.286658 where: bonds (distance) C4'-P energy: -154.521 bonds (distance) P-C4' energy: -156.459 flat angles C4'-P-C4' energy: -160.097 flat angles P-C4'-P energy: -100.566 tors. eta vs tors. theta energy: -189.644 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2187.594729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.594729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.305666 (E_RNA) where: Base-Base interactions energy: -1518.567 where: short stacking energy: -635.521 Base-Backbone interact. energy: -3.553 local terms energy: -676.185572 where: bonds (distance) C4'-P energy: -135.557 bonds (distance) P-C4' energy: -123.190 flat angles C4'-P-C4' energy: -148.726 flat angles P-C4'-P energy: -98.205 tors. eta vs tors. theta energy: -170.508 Dist. restrs. and SS energy: 10.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -2081.911523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.911523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.254338 (E_RNA) where: Base-Base interactions energy: -1471.730 where: short stacking energy: -617.894 Base-Backbone interact. energy: -3.785 local terms energy: -623.738784 where: bonds (distance) C4'-P energy: -111.990 bonds (distance) P-C4' energy: -118.840 flat angles C4'-P-C4' energy: -136.533 flat angles P-C4'-P energy: -78.115 tors. eta vs tors. theta energy: -178.261 Dist. restrs. and SS energy: 17.343 (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: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1864.750438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.750438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.391199 (E_RNA) where: Base-Base interactions energy: -1274.528 where: short stacking energy: -538.503 Base-Backbone interact. energy: -2.500 local terms energy: -607.363136 where: bonds (distance) C4'-P energy: -134.250 bonds (distance) P-C4' energy: -124.856 flat angles C4'-P-C4' energy: -127.359 flat angles P-C4'-P energy: -94.580 tors. eta vs tors. theta energy: -126.318 Dist. restrs. and SS energy: 19.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1830.758148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.758148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.842856 (E_RNA) where: Base-Base interactions energy: -1257.693 where: short stacking energy: -503.066 Base-Backbone interact. energy: -1.115 local terms energy: -586.034896 where: bonds (distance) C4'-P energy: -124.110 bonds (distance) P-C4' energy: -127.602 flat angles C4'-P-C4' energy: -139.273 flat angles P-C4'-P energy: -70.638 tors. eta vs tors. theta energy: -124.411 Dist. restrs. and SS energy: 14.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1600.854792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.854792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.159746 (E_RNA) where: Base-Base interactions energy: -1078.930 where: short stacking energy: -452.324 Base-Backbone interact. energy: 0.417 local terms energy: -554.646049 where: bonds (distance) C4'-P energy: -113.060 bonds (distance) P-C4' energy: -136.745 flat angles C4'-P-C4' energy: -138.373 flat angles P-C4'-P energy: -76.102 tors. eta vs tors. theta energy: -90.365 Dist. restrs. and SS energy: 32.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2660.683574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.683574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.262123 (E_RNA) where: Base-Base interactions energy: -1808.002 where: short stacking energy: -767.081 Base-Backbone interact. energy: 2.042 local terms energy: -858.301763 where: bonds (distance) C4'-P energy: -176.644 bonds (distance) P-C4' energy: -166.130 flat angles C4'-P-C4' energy: -173.268 flat angles P-C4'-P energy: -116.791 tors. eta vs tors. theta energy: -225.469 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: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2560.764520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.764520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.688784 (E_RNA) where: Base-Base interactions energy: -1728.244 where: short stacking energy: -719.072 Base-Backbone interact. energy: -4.396 local terms energy: -832.048954 where: bonds (distance) C4'-P energy: -152.160 bonds (distance) P-C4' energy: -166.659 flat angles C4'-P-C4' energy: -172.351 flat angles P-C4'-P energy: -121.545 tors. eta vs tors. theta energy: -219.333 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2405.252299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.252299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.552313 (E_RNA) where: Base-Base interactions energy: -1668.014 where: short stacking energy: -684.944 Base-Backbone interact. energy: -2.365 local terms energy: -747.173855 where: bonds (distance) C4'-P energy: -118.790 bonds (distance) P-C4' energy: -156.215 flat angles C4'-P-C4' energy: -161.262 flat angles P-C4'-P energy: -101.190 tors. eta vs tors. theta energy: -209.717 Dist. restrs. and SS energy: 12.300 (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: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2407.025296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.025296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.578510 (E_RNA) where: Base-Base interactions energy: -1655.536 where: short stacking energy: -679.514 Base-Backbone interact. energy: 3.241 local terms energy: -762.283658 where: bonds (distance) C4'-P energy: -145.094 bonds (distance) P-C4' energy: -146.200 flat angles C4'-P-C4' energy: -159.910 flat angles P-C4'-P energy: -104.528 tors. eta vs tors. theta energy: -206.552 Dist. restrs. and SS energy: 7.553 (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: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -2265.970690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.970690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.448998 (E_RNA) where: Base-Base interactions energy: -1576.537 where: short stacking energy: -646.923 Base-Backbone interact. energy: 3.673 local terms energy: -705.585217 where: bonds (distance) C4'-P energy: -139.077 bonds (distance) P-C4' energy: -119.011 flat angles C4'-P-C4' energy: -153.715 flat angles P-C4'-P energy: -107.599 tors. eta vs tors. theta energy: -186.183 Dist. restrs. and SS energy: 12.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -2201.732551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.732551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.613860 (E_RNA) where: Base-Base interactions energy: -1518.182 where: short stacking energy: -643.503 Base-Backbone interact. energy: 1.690 local terms energy: -693.122459 where: bonds (distance) C4'-P energy: -131.739 bonds (distance) P-C4' energy: -129.812 flat angles C4'-P-C4' energy: -150.190 flat angles P-C4'-P energy: -108.851 tors. eta vs tors. theta energy: -172.531 Dist. restrs. and SS energy: 7.881 (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: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1985.777618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.777618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.898050 (E_RNA) where: Base-Base interactions energy: -1385.611 where: short stacking energy: -540.132 Base-Backbone interact. energy: -3.996 local terms energy: -610.290671 where: bonds (distance) C4'-P energy: -122.121 bonds (distance) P-C4' energy: -128.848 flat angles C4'-P-C4' energy: -141.841 flat angles P-C4'-P energy: -76.057 tors. eta vs tors. theta energy: -141.424 Dist. restrs. and SS energy: 14.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1876.742436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.742436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.807193 (E_RNA) where: Base-Base interactions energy: -1260.120 where: short stacking energy: -528.304 Base-Backbone interact. energy: 0.646 local terms energy: -626.332796 where: bonds (distance) C4'-P energy: -144.322 bonds (distance) P-C4' energy: -119.682 flat angles C4'-P-C4' energy: -139.753 flat angles P-C4'-P energy: -84.932 tors. eta vs tors. theta energy: -137.645 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1798.909008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.909008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.707449 (E_RNA) where: Base-Base interactions energy: -1223.771 where: short stacking energy: -518.878 Base-Backbone interact. energy: -1.314 local terms energy: -593.622167 where: bonds (distance) C4'-P energy: -114.503 bonds (distance) P-C4' energy: -140.149 flat angles C4'-P-C4' energy: -133.168 flat angles P-C4'-P energy: -83.398 tors. eta vs tors. theta energy: -122.404 Dist. restrs. and SS energy: 19.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1579.912517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.912517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.061073 (E_RNA) where: Base-Base interactions energy: -1087.587 where: short stacking energy: -431.549 Base-Backbone interact. energy: 0.511 local terms energy: -530.985263 where: bonds (distance) C4'-P energy: -127.663 bonds (distance) P-C4' energy: -112.629 flat angles C4'-P-C4' energy: -120.945 flat angles P-C4'-P energy: -87.695 tors. eta vs tors. theta energy: -82.053 Dist. restrs. and SS energy: 38.149 (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: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2662.548022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.548022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.937036 (E_RNA) where: Base-Base interactions energy: -1838.941 where: short stacking energy: -773.324 Base-Backbone interact. energy: -2.716 local terms energy: -825.280471 where: bonds (distance) C4'-P energy: -165.213 bonds (distance) P-C4' energy: -156.418 flat angles C4'-P-C4' energy: -179.205 flat angles P-C4'-P energy: -111.989 tors. eta vs tors. theta energy: -212.455 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2607.098092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.098092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.982204 (E_RNA) where: Base-Base interactions energy: -1784.064 where: short stacking energy: -760.387 Base-Backbone interact. energy: -0.804 local terms energy: -824.114038 where: bonds (distance) C4'-P energy: -160.634 bonds (distance) P-C4' energy: -159.487 flat angles C4'-P-C4' energy: -155.130 flat angles P-C4'-P energy: -115.567 tors. eta vs tors. theta energy: -233.296 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: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2403.288707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.288707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.417357 (E_RNA) where: Base-Base interactions energy: -1684.745 where: short stacking energy: -669.509 Base-Backbone interact. energy: 0.927 local terms energy: -724.599353 where: bonds (distance) C4'-P energy: -145.810 bonds (distance) P-C4' energy: -129.416 flat angles C4'-P-C4' energy: -160.551 flat angles P-C4'-P energy: -116.623 tors. eta vs tors. theta energy: -172.199 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2399.581326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.581326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.817292 (E_RNA) where: Base-Base interactions energy: -1653.090 where: short stacking energy: -684.750 Base-Backbone interact. energy: 0.324 local terms energy: -753.050757 where: bonds (distance) C4'-P energy: -138.932 bonds (distance) P-C4' energy: -148.530 flat angles C4'-P-C4' energy: -168.691 flat angles P-C4'-P energy: -96.896 tors. eta vs tors. theta energy: -200.001 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2256.853720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.853720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.602663 (E_RNA) where: Base-Base interactions energy: -1548.366 where: short stacking energy: -639.496 Base-Backbone interact. energy: -0.056 local terms energy: -720.181177 where: bonds (distance) C4'-P energy: -142.614 bonds (distance) P-C4' energy: -132.220 flat angles C4'-P-C4' energy: -166.994 flat angles P-C4'-P energy: -104.864 tors. eta vs tors. theta energy: -173.489 Dist. restrs. and SS energy: 11.749 (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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2216.668944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.668944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.158512 (E_RNA) where: Base-Base interactions energy: -1517.116 where: short stacking energy: -625.027 Base-Backbone interact. energy: 8.062 local terms energy: -712.104756 where: bonds (distance) C4'-P energy: -145.331 bonds (distance) P-C4' energy: -134.936 flat angles C4'-P-C4' energy: -151.540 flat angles P-C4'-P energy: -103.109 tors. eta vs tors. theta energy: -177.190 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1984.492967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.492967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.153148 (E_RNA) where: Base-Base interactions energy: -1346.909 where: short stacking energy: -543.506 Base-Backbone interact. energy: -0.201 local terms energy: -652.043067 where: bonds (distance) C4'-P energy: -139.627 bonds (distance) P-C4' energy: -134.200 flat angles C4'-P-C4' energy: -142.385 flat angles P-C4'-P energy: -86.321 tors. eta vs tors. theta energy: -149.510 Dist. restrs. and SS energy: 14.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1908.080561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.080561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.087085 (E_RNA) where: Base-Base interactions energy: -1336.484 where: short stacking energy: -531.557 Base-Backbone interact. energy: 1.906 local terms energy: -582.509527 where: bonds (distance) C4'-P energy: -125.146 bonds (distance) P-C4' energy: -120.280 flat angles C4'-P-C4' energy: -152.006 flat angles P-C4'-P energy: -63.691 tors. eta vs tors. theta energy: -121.386 Dist. restrs. and SS energy: 9.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1786.288499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.288499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.868573 (E_RNA) where: Base-Base interactions energy: -1220.759 where: short stacking energy: -494.182 Base-Backbone interact. energy: 5.641 local terms energy: -583.750056 where: bonds (distance) C4'-P energy: -135.863 bonds (distance) P-C4' energy: -128.037 flat angles C4'-P-C4' energy: -130.661 flat angles P-C4'-P energy: -63.241 tors. eta vs tors. theta energy: -125.949 Dist. restrs. and SS energy: 12.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1689.839919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.839919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.598264 (E_RNA) where: Base-Base interactions energy: -1154.192 where: short stacking energy: -489.599 Base-Backbone interact. energy: -0.754 local terms energy: -548.652321 where: bonds (distance) C4'-P energy: -112.894 bonds (distance) P-C4' energy: -135.901 flat angles C4'-P-C4' energy: -116.544 flat angles P-C4'-P energy: -83.040 tors. eta vs tors. theta energy: -100.274 Dist. restrs. and SS energy: 13.758 (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: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2670.643084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.643084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.033406 (E_RNA) where: Base-Base interactions energy: -1827.977 where: short stacking energy: -758.536 Base-Backbone interact. energy: 0.880 local terms energy: -847.936433 where: bonds (distance) C4'-P energy: -160.101 bonds (distance) P-C4' energy: -168.122 flat angles C4'-P-C4' energy: -169.759 flat angles P-C4'-P energy: -127.828 tors. eta vs tors. theta energy: -222.126 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2596.990624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.990624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.597597 (E_RNA) where: Base-Base interactions energy: -1793.831 where: short stacking energy: -773.647 Base-Backbone interact. energy: -4.131 local terms energy: -801.635662 where: bonds (distance) C4'-P energy: -141.997 bonds (distance) P-C4' energy: -142.457 flat angles C4'-P-C4' energy: -170.563 flat angles P-C4'-P energy: -112.252 tors. eta vs tors. theta energy: -234.367 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2465.593740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.593740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.238363 (E_RNA) where: Base-Base interactions energy: -1703.993 where: short stacking energy: -717.726 Base-Backbone interact. energy: -2.319 local terms energy: -764.926647 where: bonds (distance) C4'-P energy: -136.291 bonds (distance) P-C4' energy: -136.258 flat angles C4'-P-C4' energy: -169.213 flat angles P-C4'-P energy: -114.456 tors. eta vs tors. theta energy: -208.709 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2284.504975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.504975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.486901 (E_RNA) where: Base-Base interactions energy: -1552.674 where: short stacking energy: -631.651 Base-Backbone interact. energy: -2.600 local terms energy: -738.213216 where: bonds (distance) C4'-P energy: -155.621 bonds (distance) P-C4' energy: -146.574 flat angles C4'-P-C4' energy: -149.212 flat angles P-C4'-P energy: -102.165 tors. eta vs tors. theta energy: -184.641 Dist. restrs. and SS energy: 8.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -2248.289317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.289317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.267398 (E_RNA) where: Base-Base interactions energy: -1551.601 where: short stacking energy: -640.129 Base-Backbone interact. energy: 0.627 local terms energy: -702.293276 where: bonds (distance) C4'-P energy: -146.346 bonds (distance) P-C4' energy: -131.706 flat angles C4'-P-C4' energy: -167.387 flat angles P-C4'-P energy: -98.696 tors. eta vs tors. theta energy: -158.159 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -2194.029200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.029200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.628538 (E_RNA) where: Base-Base interactions energy: -1482.657 where: short stacking energy: -613.345 Base-Backbone interact. energy: -1.883 local terms energy: -720.088733 where: bonds (distance) C4'-P energy: -147.145 bonds (distance) P-C4' energy: -134.466 flat angles C4'-P-C4' energy: -151.817 flat angles P-C4'-P energy: -92.879 tors. eta vs tors. theta energy: -193.781 Dist. restrs. and SS energy: 10.599 (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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -2023.782817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.782817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.383113 (E_RNA) where: Base-Base interactions energy: -1375.201 where: short stacking energy: -537.696 Base-Backbone interact. energy: -3.547 local terms energy: -657.635643 where: bonds (distance) C4'-P energy: -136.645 bonds (distance) P-C4' energy: -134.982 flat angles C4'-P-C4' energy: -141.133 flat angles P-C4'-P energy: -94.873 tors. eta vs tors. theta energy: -150.003 Dist. restrs. and SS energy: 12.600 (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: 62 Temperature: 1.250000 Total energy: -1872.260390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.260390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.963156 (E_RNA) where: Base-Base interactions energy: -1286.262 where: short stacking energy: -522.308 Base-Backbone interact. energy: 0.287 local terms energy: -596.987550 where: bonds (distance) C4'-P energy: -126.652 bonds (distance) P-C4' energy: -144.567 flat angles C4'-P-C4' energy: -131.482 flat angles P-C4'-P energy: -63.329 tors. eta vs tors. theta energy: -130.958 Dist. restrs. and SS energy: 10.703 (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: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1828.417494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.417494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.334774 (E_RNA) where: Base-Base interactions energy: -1236.199 where: short stacking energy: -485.572 Base-Backbone interact. energy: 1.103 local terms energy: -603.237903 where: bonds (distance) C4'-P energy: -125.429 bonds (distance) P-C4' energy: -114.727 flat angles C4'-P-C4' energy: -143.400 flat angles P-C4'-P energy: -88.425 tors. eta vs tors. theta energy: -131.257 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1613.244203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.244203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.628362 (E_RNA) where: Base-Base interactions energy: -1080.608 where: short stacking energy: -425.846 Base-Backbone interact. energy: -1.422 local terms energy: -559.599164 where: bonds (distance) C4'-P energy: -121.410 bonds (distance) P-C4' energy: -137.784 flat angles C4'-P-C4' energy: -125.314 flat angles P-C4'-P energy: -78.409 tors. eta vs tors. theta energy: -96.683 Dist. restrs. and SS energy: 28.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2666.924657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.924657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.845682 (E_RNA) where: Base-Base interactions energy: -1864.262 where: short stacking energy: -775.630 Base-Backbone interact. energy: -2.762 local terms energy: -802.821587 where: bonds (distance) C4'-P energy: -148.544 bonds (distance) P-C4' energy: -149.280 flat angles C4'-P-C4' energy: -170.984 flat angles P-C4'-P energy: -113.866 tors. eta vs tors. theta energy: -220.148 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: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2632.398079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.398079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.438493 (E_RNA) where: Base-Base interactions energy: -1777.568 where: short stacking energy: -756.335 Base-Backbone interact. energy: -0.308 local terms energy: -862.562055 where: bonds (distance) C4'-P energy: -169.455 bonds (distance) P-C4' energy: -163.558 flat angles C4'-P-C4' energy: -173.666 flat angles P-C4'-P energy: -116.519 tors. eta vs tors. theta energy: -239.364 Dist. restrs. and SS energy: 8.040 (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: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2445.741107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.741107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.146095 (E_RNA) where: Base-Base interactions energy: -1681.667 where: short stacking energy: -693.326 Base-Backbone interact. energy: 0.034 local terms energy: -773.512488 where: bonds (distance) C4'-P energy: -149.879 bonds (distance) P-C4' energy: -147.438 flat angles C4'-P-C4' energy: -172.591 flat angles P-C4'-P energy: -100.743 tors. eta vs tors. theta energy: -202.861 Dist. restrs. and SS energy: 9.405 (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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2384.256717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.256717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.849389 (E_RNA) where: Base-Base interactions energy: -1637.256 where: short stacking energy: -700.425 Base-Backbone interact. energy: -0.992 local terms energy: -756.601706 where: bonds (distance) C4'-P energy: -137.638 bonds (distance) P-C4' energy: -153.634 flat angles C4'-P-C4' energy: -162.679 flat angles P-C4'-P energy: -109.182 tors. eta vs tors. theta energy: -193.468 Dist. restrs. and SS energy: 10.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2177.632289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.632289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.626282 (E_RNA) where: Base-Base interactions energy: -1512.000 where: short stacking energy: -618.304 Base-Backbone interact. energy: 9.366 local terms energy: -683.992282 where: bonds (distance) C4'-P energy: -124.570 bonds (distance) P-C4' energy: -137.769 flat angles C4'-P-C4' energy: -136.465 flat angles P-C4'-P energy: -103.037 tors. eta vs tors. theta energy: -182.152 Dist. restrs. and SS energy: 8.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -2197.621046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.621046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.438026 (E_RNA) where: Base-Base interactions energy: -1509.864 where: short stacking energy: -616.178 Base-Backbone interact. energy: -1.708 local terms energy: -696.866388 where: bonds (distance) C4'-P energy: -132.665 bonds (distance) P-C4' energy: -129.166 flat angles C4'-P-C4' energy: -144.974 flat angles P-C4'-P energy: -110.341 tors. eta vs tors. theta energy: -179.720 Dist. restrs. and SS energy: 10.817 (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: 63 Temperature: 1.200000 Total energy: -2073.291518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.291518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.479118 (E_RNA) where: Base-Base interactions energy: -1423.253 where: short stacking energy: -601.563 Base-Backbone interact. energy: 1.349 local terms energy: -671.575588 where: bonds (distance) C4'-P energy: -134.549 bonds (distance) P-C4' energy: -115.137 flat angles C4'-P-C4' energy: -158.859 flat angles P-C4'-P energy: -96.471 tors. eta vs tors. theta energy: -166.559 Dist. restrs. and SS energy: 20.188 (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: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1909.997873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.997873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.003739 (E_RNA) where: Base-Base interactions energy: -1326.200 where: short stacking energy: -545.466 Base-Backbone interact. energy: 2.369 local terms energy: -603.172822 where: bonds (distance) C4'-P energy: -118.292 bonds (distance) P-C4' energy: -119.330 flat angles C4'-P-C4' energy: -146.198 flat angles P-C4'-P energy: -78.071 tors. eta vs tors. theta energy: -141.282 Dist. restrs. and SS energy: 17.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1823.318210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.318210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.808083 (E_RNA) where: Base-Base interactions energy: -1253.264 where: short stacking energy: -513.740 Base-Backbone interact. energy: 2.312 local terms energy: -578.855476 where: bonds (distance) C4'-P energy: -115.677 bonds (distance) P-C4' energy: -118.997 flat angles C4'-P-C4' energy: -130.835 flat angles P-C4'-P energy: -80.040 tors. eta vs tors. theta energy: -133.306 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: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1610.152063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.152063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.140929 (E_RNA) where: Base-Base interactions energy: -1082.623 where: short stacking energy: -426.408 Base-Backbone interact. energy: -0.026 local terms energy: -545.491889 where: bonds (distance) C4'-P energy: -93.264 bonds (distance) P-C4' energy: -138.641 flat angles C4'-P-C4' energy: -125.649 flat angles P-C4'-P energy: -77.961 tors. eta vs tors. theta energy: -109.976 Dist. restrs. and SS energy: 17.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2664.061823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.061823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.022049 (E_RNA) where: Base-Base interactions energy: -1841.113 where: short stacking energy: -782.802 Base-Backbone interact. energy: -3.442 local terms energy: -822.467412 where: bonds (distance) C4'-P energy: -149.701 bonds (distance) P-C4' energy: -152.204 flat angles C4'-P-C4' energy: -177.501 flat angles P-C4'-P energy: -119.942 tors. eta vs tors. theta energy: -223.120 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2613.801732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.801732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.269376 (E_RNA) where: Base-Base interactions energy: -1783.937 where: short stacking energy: -758.359 Base-Backbone interact. energy: -1.759 local terms energy: -829.573635 where: bonds (distance) C4'-P energy: -140.873 bonds (distance) P-C4' energy: -163.200 flat angles C4'-P-C4' energy: -174.094 flat angles P-C4'-P energy: -121.444 tors. eta vs tors. theta energy: -229.963 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2445.913288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.913288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.730557 (E_RNA) where: Base-Base interactions energy: -1672.750 where: short stacking energy: -696.710 Base-Backbone interact. energy: -1.658 local terms energy: -782.322819 where: bonds (distance) C4'-P energy: -158.103 bonds (distance) P-C4' energy: -141.429 flat angles C4'-P-C4' energy: -173.533 flat angles P-C4'-P energy: -103.587 tors. eta vs tors. theta energy: -205.671 Dist. restrs. and SS energy: 10.817 (S_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: 64 Temperature: 1.050000 Total energy: -2409.088901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.088901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.242572 (E_RNA) where: Base-Base interactions energy: -1653.937 where: short stacking energy: -704.944 Base-Backbone interact. energy: -2.758 local terms energy: -765.547275 where: bonds (distance) C4'-P energy: -137.274 bonds (distance) P-C4' energy: -147.895 flat angles C4'-P-C4' energy: -162.182 flat angles P-C4'-P energy: -111.954 tors. eta vs tors. theta energy: -206.242 Dist. restrs. and SS energy: 13.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -2209.799109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.799109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.801313 (E_RNA) where: Base-Base interactions energy: -1492.058 where: short stacking energy: -624.050 Base-Backbone interact. energy: -5.112 local terms energy: -719.630666 where: bonds (distance) C4'-P energy: -148.288 bonds (distance) P-C4' energy: -150.500 flat angles C4'-P-C4' energy: -145.262 flat angles P-C4'-P energy: -98.307 tors. eta vs tors. theta energy: -177.273 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2103.637658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.637658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.203494 (E_RNA) where: Base-Base interactions energy: -1469.500 where: short stacking energy: -598.362 Base-Backbone interact. energy: -0.610 local terms energy: -643.094113 where: bonds (distance) C4'-P energy: -143.891 bonds (distance) P-C4' energy: -129.306 flat angles C4'-P-C4' energy: -143.436 flat angles P-C4'-P energy: -76.655 tors. eta vs tors. theta energy: -149.805 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -2086.077537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.077537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.291903 (E_RNA) where: Base-Base interactions energy: -1412.279 where: short stacking energy: -577.536 Base-Backbone interact. energy: -4.482 local terms energy: -684.530805 where: bonds (distance) C4'-P energy: -119.473 bonds (distance) P-C4' energy: -137.766 flat angles C4'-P-C4' energy: -140.466 flat angles P-C4'-P energy: -105.719 tors. eta vs tors. theta energy: -181.107 Dist. restrs. and SS energy: 15.214 (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: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1900.136571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.136571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.150201 (E_RNA) where: Base-Base interactions energy: -1322.177 where: short stacking energy: -556.555 Base-Backbone interact. energy: -1.212 local terms energy: -586.760764 where: bonds (distance) C4'-P energy: -100.962 bonds (distance) P-C4' energy: -129.956 flat angles C4'-P-C4' energy: -141.448 flat angles P-C4'-P energy: -65.852 tors. eta vs tors. theta energy: -148.542 Dist. restrs. and SS energy: 10.014 (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: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1811.893596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.893596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.350824 (E_RNA) where: Base-Base interactions energy: -1234.762 where: short stacking energy: -500.257 Base-Backbone interact. energy: 1.746 local terms energy: -592.334590 where: bonds (distance) C4'-P energy: -103.049 bonds (distance) P-C4' energy: -112.179 flat angles C4'-P-C4' energy: -141.416 flat angles P-C4'-P energy: -98.517 tors. eta vs tors. theta energy: -137.173 Dist. restrs. and SS energy: 13.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1635.383084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.383084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.345118 (E_RNA) where: Base-Base interactions energy: -1123.032 where: short stacking energy: -423.212 Base-Backbone interact. energy: 2.375 local terms energy: -530.688114 where: bonds (distance) C4'-P energy: -113.584 bonds (distance) P-C4' energy: -134.304 flat angles C4'-P-C4' energy: -124.886 flat angles P-C4'-P energy: -74.503 tors. eta vs tors. theta energy: -83.410 Dist. restrs. and SS energy: 15.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2650.411227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.411227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.570071 (E_RNA) where: Base-Base interactions energy: -1831.972 where: short stacking energy: -742.477 Base-Backbone interact. energy: -4.803 local terms energy: -816.794937 where: bonds (distance) C4'-P energy: -151.995 bonds (distance) P-C4' energy: -165.213 flat angles C4'-P-C4' energy: -177.094 flat angles P-C4'-P energy: -123.365 tors. eta vs tors. theta energy: -199.128 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2612.528854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.528854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.596902 (E_RNA) where: Base-Base interactions energy: -1763.530 where: short stacking energy: -763.249 Base-Backbone interact. energy: -1.437 local terms energy: -849.630154 where: bonds (distance) C4'-P energy: -151.098 bonds (distance) P-C4' energy: -162.972 flat angles C4'-P-C4' energy: -176.144 flat angles P-C4'-P energy: -135.444 tors. eta vs tors. theta energy: -223.972 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: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2448.148405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.148405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.988721 (E_RNA) where: Base-Base interactions energy: -1701.443 where: short stacking energy: -727.893 Base-Backbone interact. energy: -3.953 local terms energy: -752.592851 where: bonds (distance) C4'-P energy: -137.594 bonds (distance) P-C4' energy: -143.687 flat angles C4'-P-C4' energy: -168.005 flat angles P-C4'-P energy: -86.492 tors. eta vs tors. theta energy: -216.814 Dist. restrs. and SS energy: 9.840 (S_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: 65 Temperature: 1.050000 Total energy: -2407.615033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.615033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.261949 (E_RNA) where: Base-Base interactions energy: -1641.200 where: short stacking energy: -723.803 Base-Backbone interact. energy: 3.799 local terms energy: -780.861360 where: bonds (distance) C4'-P energy: -141.327 bonds (distance) P-C4' energy: -142.868 flat angles C4'-P-C4' energy: -180.734 flat angles P-C4'-P energy: -108.964 tors. eta vs tors. theta energy: -206.970 Dist. restrs. and SS energy: 10.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2264.420511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.420511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.152814 (E_RNA) where: Base-Base interactions energy: -1558.462 where: short stacking energy: -687.399 Base-Backbone interact. energy: -1.924 local terms energy: -712.766764 where: bonds (distance) C4'-P energy: -125.078 bonds (distance) P-C4' energy: -139.159 flat angles C4'-P-C4' energy: -162.485 flat angles P-C4'-P energy: -105.982 tors. eta vs tors. theta energy: -180.062 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2175.937958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.937958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.133681 (E_RNA) where: Base-Base interactions energy: -1485.421 where: short stacking energy: -599.761 Base-Backbone interact. energy: -4.632 local terms energy: -699.080592 where: bonds (distance) C4'-P energy: -135.500 bonds (distance) P-C4' energy: -155.152 flat angles C4'-P-C4' energy: -148.832 flat angles P-C4'-P energy: -83.716 tors. eta vs tors. theta energy: -175.881 Dist. restrs. and SS energy: 13.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -2066.211557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.211557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.927242 (E_RNA) where: Base-Base interactions energy: -1428.282 where: short stacking energy: -583.572 Base-Backbone interact. energy: 9.281 local terms energy: -656.925765 where: bonds (distance) C4'-P energy: -134.795 bonds (distance) P-C4' energy: -121.145 flat angles C4'-P-C4' energy: -146.962 flat angles P-C4'-P energy: -91.462 tors. eta vs tors. theta energy: -162.562 Dist. restrs. and SS energy: 9.716 (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: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1885.324744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.324744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.151291 (E_RNA) where: Base-Base interactions energy: -1275.006 where: short stacking energy: -510.138 Base-Backbone interact. energy: -1.904 local terms energy: -629.241771 where: bonds (distance) C4'-P energy: -138.017 bonds (distance) P-C4' energy: -143.238 flat angles C4'-P-C4' energy: -121.969 flat angles P-C4'-P energy: -99.330 tors. eta vs tors. theta energy: -126.688 Dist. restrs. and SS energy: 20.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1787.496108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.496108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.396402 (E_RNA) where: Base-Base interactions energy: -1208.320 where: short stacking energy: -463.213 Base-Backbone interact. energy: 4.874 local terms energy: -598.950916 where: bonds (distance) C4'-P energy: -112.992 bonds (distance) P-C4' energy: -128.825 flat angles C4'-P-C4' energy: -142.293 flat angles P-C4'-P energy: -93.247 tors. eta vs tors. theta energy: -121.595 Dist. restrs. and SS energy: 14.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1585.764385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.764385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.848572 (E_RNA) where: Base-Base interactions energy: -1059.003 where: short stacking energy: -411.833 Base-Backbone interact. energy: -1.443 local terms energy: -553.403320 where: bonds (distance) C4'-P energy: -126.566 bonds (distance) P-C4' energy: -124.506 flat angles C4'-P-C4' energy: -135.621 flat angles P-C4'-P energy: -84.298 tors. eta vs tors. theta energy: -82.412 Dist. restrs. and SS energy: 28.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2673.432712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.432712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.865295 (E_RNA) where: Base-Base interactions energy: -1829.485 where: short stacking energy: -775.938 Base-Backbone interact. energy: -2.713 local terms energy: -844.666993 where: bonds (distance) C4'-P energy: -143.958 bonds (distance) P-C4' energy: -170.470 flat angles C4'-P-C4' energy: -182.957 flat angles P-C4'-P energy: -127.156 tors. eta vs tors. theta energy: -220.126 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: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2642.197648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.197648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.111182 (E_RNA) where: Base-Base interactions energy: -1782.190 where: short stacking energy: -779.446 Base-Backbone interact. energy: 0.538 local terms energy: -865.459272 where: bonds (distance) C4'-P energy: -156.091 bonds (distance) P-C4' energy: -163.193 flat angles C4'-P-C4' energy: -176.943 flat angles P-C4'-P energy: -130.705 tors. eta vs tors. theta energy: -238.528 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2514.377901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.377901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.480222 (E_RNA) where: Base-Base interactions energy: -1723.531 where: short stacking energy: -748.034 Base-Backbone interact. energy: -0.948 local terms energy: -798.001192 where: bonds (distance) C4'-P energy: -139.917 bonds (distance) P-C4' energy: -159.794 flat angles C4'-P-C4' energy: -165.731 flat angles P-C4'-P energy: -112.747 tors. eta vs tors. theta energy: -219.813 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2412.692321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.692321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.216053 (E_RNA) where: Base-Base interactions energy: -1627.913 where: short stacking energy: -690.673 Base-Backbone interact. energy: -1.750 local terms energy: -792.552615 where: bonds (distance) C4'-P energy: -163.124 bonds (distance) P-C4' energy: -153.642 flat angles C4'-P-C4' energy: -158.390 flat angles P-C4'-P energy: -109.441 tors. eta vs tors. theta energy: -207.956 Dist. restrs. and SS energy: 9.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2280.020087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.020087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.522685 (E_RNA) where: Base-Base interactions energy: -1598.725 where: short stacking energy: -685.458 Base-Backbone interact. energy: -1.860 local terms energy: -692.937456 where: bonds (distance) C4'-P energy: -118.580 bonds (distance) P-C4' energy: -113.486 flat angles C4'-P-C4' energy: -163.602 flat angles P-C4'-P energy: -96.839 tors. eta vs tors. theta energy: -200.431 Dist. restrs. and SS energy: 13.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -2174.632049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.632049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.521733 (E_RNA) where: Base-Base interactions energy: -1502.095 where: short stacking energy: -614.585 Base-Backbone interact. energy: -2.899 local terms energy: -681.527049 where: bonds (distance) C4'-P energy: -143.307 bonds (distance) P-C4' energy: -147.001 flat angles C4'-P-C4' energy: -140.551 flat angles P-C4'-P energy: -88.249 tors. eta vs tors. theta energy: -162.419 Dist. restrs. and SS energy: 11.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -2101.619432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.619432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.375781 (E_RNA) where: Base-Base interactions energy: -1453.682 where: short stacking energy: -593.722 Base-Backbone interact. energy: 3.335 local terms energy: -659.027965 where: bonds (distance) C4'-P energy: -122.861 bonds (distance) P-C4' energy: -136.195 flat angles C4'-P-C4' energy: -157.868 flat angles P-C4'-P energy: -81.662 tors. eta vs tors. theta energy: -160.442 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1890.419616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.419616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.842723 (E_RNA) where: Base-Base interactions energy: -1310.165 where: short stacking energy: -528.452 Base-Backbone interact. energy: 2.921 local terms energy: -596.598316 where: bonds (distance) C4'-P energy: -111.385 bonds (distance) P-C4' energy: -127.660 flat angles C4'-P-C4' energy: -131.416 flat angles P-C4'-P energy: -80.578 tors. eta vs tors. theta energy: -145.559 Dist. restrs. and SS energy: 13.423 (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: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1675.764255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.764255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.902235 (E_RNA) where: Base-Base interactions energy: -1120.796 where: short stacking energy: -468.349 Base-Backbone interact. energy: -1.627 local terms energy: -572.479331 where: bonds (distance) C4'-P energy: -124.861 bonds (distance) P-C4' energy: -131.585 flat angles C4'-P-C4' energy: -144.084 flat angles P-C4'-P energy: -61.035 tors. eta vs tors. theta energy: -110.913 Dist. restrs. and SS energy: 19.138 (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: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1746.181240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.181240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.005646 (E_RNA) where: Base-Base interactions energy: -1208.246 where: short stacking energy: -488.930 Base-Backbone interact. energy: 7.906 local terms energy: -555.665327 where: bonds (distance) C4'-P energy: -105.712 bonds (distance) P-C4' energy: -125.156 flat angles C4'-P-C4' energy: -113.629 flat angles P-C4'-P energy: -77.792 tors. eta vs tors. theta energy: -133.376 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2705.907849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.907849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.953427 (E_RNA) where: Base-Base interactions energy: -1853.468 where: short stacking energy: -760.178 Base-Backbone interact. energy: -2.020 local terms energy: -854.465029 where: bonds (distance) C4'-P energy: -160.881 bonds (distance) P-C4' energy: -163.696 flat angles C4'-P-C4' energy: -174.468 flat angles P-C4'-P energy: -123.006 tors. eta vs tors. theta energy: -232.414 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2678.377319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.377319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.431877 (E_RNA) where: Base-Base interactions energy: -1841.718 where: short stacking energy: -770.720 Base-Backbone interact. energy: -1.258 local terms energy: -838.455895 where: bonds (distance) C4'-P energy: -159.752 bonds (distance) P-C4' energy: -142.698 flat angles C4'-P-C4' energy: -178.766 flat angles P-C4'-P energy: -119.070 tors. eta vs tors. theta energy: -238.170 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: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2518.973538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.973538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.396182 (E_RNA) where: Base-Base interactions energy: -1730.803 where: short stacking energy: -732.673 Base-Backbone interact. energy: 4.451 local terms energy: -800.044630 where: bonds (distance) C4'-P energy: -157.861 bonds (distance) P-C4' energy: -154.228 flat angles C4'-P-C4' energy: -163.727 flat angles P-C4'-P energy: -114.856 tors. eta vs tors. theta energy: -209.373 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2427.034621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.034621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.913049 (E_RNA) where: Base-Base interactions energy: -1658.758 where: short stacking energy: -719.693 Base-Backbone interact. energy: -0.854 local terms energy: -781.301698 where: bonds (distance) C4'-P energy: -150.199 bonds (distance) P-C4' energy: -144.474 flat angles C4'-P-C4' energy: -167.421 flat angles P-C4'-P energy: -116.624 tors. eta vs tors. theta energy: -202.584 Dist. restrs. and SS energy: 13.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -2281.080417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.080417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.908083 (E_RNA) where: Base-Base interactions energy: -1560.958 where: short stacking energy: -641.245 Base-Backbone interact. energy: -1.352 local terms energy: -733.597181 where: bonds (distance) C4'-P energy: -137.098 bonds (distance) P-C4' energy: -156.017 flat angles C4'-P-C4' energy: -155.937 flat angles P-C4'-P energy: -105.026 tors. eta vs tors. theta energy: -179.519 Dist. restrs. and SS energy: 14.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2183.273953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.273953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.926413 (E_RNA) where: Base-Base interactions energy: -1489.450 where: short stacking energy: -613.315 Base-Backbone interact. energy: -0.878 local terms energy: -699.598400 where: bonds (distance) C4'-P energy: -142.950 bonds (distance) P-C4' energy: -124.934 flat angles C4'-P-C4' energy: -165.967 flat angles P-C4'-P energy: -91.656 tors. eta vs tors. theta energy: -174.091 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -2053.067660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.067660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.002028 (E_RNA) where: Base-Base interactions energy: -1397.842 where: short stacking energy: -565.328 Base-Backbone interact. energy: -2.195 local terms energy: -662.964587 where: bonds (distance) C4'-P energy: -137.119 bonds (distance) P-C4' energy: -135.404 flat angles C4'-P-C4' energy: -144.613 flat angles P-C4'-P energy: -93.470 tors. eta vs tors. theta energy: -152.358 Dist. restrs. and SS energy: 9.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1888.719236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.719236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.798515 (E_RNA) where: Base-Base interactions energy: -1302.301 where: short stacking energy: -544.210 Base-Backbone interact. energy: -3.341 local terms energy: -595.157206 where: bonds (distance) C4'-P energy: -132.966 bonds (distance) P-C4' energy: -129.397 flat angles C4'-P-C4' energy: -107.861 flat angles P-C4'-P energy: -88.247 tors. eta vs tors. theta energy: -136.686 Dist. restrs. and SS energy: 12.079 (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: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1712.419856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.419856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.756575 (E_RNA) where: Base-Base interactions energy: -1177.420 where: short stacking energy: -474.388 Base-Backbone interact. energy: -2.104 local terms energy: -559.233068 where: bonds (distance) C4'-P energy: -111.314 bonds (distance) P-C4' energy: -133.377 flat angles C4'-P-C4' energy: -135.452 flat angles P-C4'-P energy: -84.973 tors. eta vs tors. theta energy: -94.117 Dist. restrs. and SS energy: 26.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1728.876245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.876245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.870582 (E_RNA) where: Base-Base interactions energy: -1213.134 where: short stacking energy: -481.830 Base-Backbone interact. energy: -0.573 local terms energy: -524.164067 where: bonds (distance) C4'-P energy: -100.995 bonds (distance) P-C4' energy: -113.181 flat angles C4'-P-C4' energy: -127.325 flat angles P-C4'-P energy: -68.152 tors. eta vs tors. theta energy: -114.511 Dist. restrs. and SS energy: 8.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2679.550034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.550034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.042842 (E_RNA) where: Base-Base interactions energy: -1851.406 where: short stacking energy: -779.805 Base-Backbone interact. energy: 0.311 local terms energy: -836.947923 where: bonds (distance) C4'-P energy: -151.106 bonds (distance) P-C4' energy: -148.365 flat angles C4'-P-C4' energy: -177.673 flat angles P-C4'-P energy: -126.215 tors. eta vs tors. theta energy: -233.589 Dist. restrs. and SS energy: 8.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2635.614089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.614089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.266322 (E_RNA) where: Base-Base interactions energy: -1819.412 where: short stacking energy: -764.470 Base-Backbone interact. energy: -4.018 local terms energy: -813.836288 where: bonds (distance) C4'-P energy: -144.588 bonds (distance) P-C4' energy: -159.323 flat angles C4'-P-C4' energy: -172.221 flat angles P-C4'-P energy: -110.360 tors. eta vs tors. theta energy: -227.345 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2512.550648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.550648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.492476 (E_RNA) where: Base-Base interactions energy: -1735.845 where: short stacking energy: -723.852 Base-Backbone interact. energy: -4.439 local terms energy: -782.208778 where: bonds (distance) C4'-P energy: -158.649 bonds (distance) P-C4' energy: -139.283 flat angles C4'-P-C4' energy: -146.456 flat angles P-C4'-P energy: -117.448 tors. eta vs tors. theta energy: -220.373 Dist. restrs. and SS energy: 9.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2370.734480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.734480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.386807 (E_RNA) where: Base-Base interactions energy: -1623.193 where: short stacking energy: -674.468 Base-Backbone interact. energy: 4.543 local terms energy: -764.736704 where: bonds (distance) C4'-P energy: -129.291 bonds (distance) P-C4' energy: -140.617 flat angles C4'-P-C4' energy: -170.995 flat angles P-C4'-P energy: -119.732 tors. eta vs tors. theta energy: -204.102 Dist. restrs. and SS energy: 12.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -2245.791574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.791574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.437840 (E_RNA) where: Base-Base interactions energy: -1533.814 where: short stacking energy: -632.900 Base-Backbone interact. energy: 0.691 local terms energy: -722.314502 where: bonds (distance) C4'-P energy: -144.494 bonds (distance) P-C4' energy: -148.157 flat angles C4'-P-C4' energy: -150.686 flat angles P-C4'-P energy: -89.220 tors. eta vs tors. theta energy: -189.758 Dist. restrs. and SS energy: 9.646 (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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -2177.127238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.127238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.531698 (E_RNA) where: Base-Base interactions energy: -1538.237 where: short stacking energy: -615.447 Base-Backbone interact. energy: -0.683 local terms energy: -651.611390 where: bonds (distance) C4'-P energy: -113.801 bonds (distance) P-C4' energy: -111.955 flat angles C4'-P-C4' energy: -142.923 flat angles P-C4'-P energy: -99.610 tors. eta vs tors. theta energy: -183.323 Dist. restrs. and SS energy: 13.404 (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: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -2006.124390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.124390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.240044 (E_RNA) where: Base-Base interactions energy: -1354.729 where: short stacking energy: -555.444 Base-Backbone interact. energy: 1.189 local terms energy: -662.700183 where: bonds (distance) C4'-P energy: -149.289 bonds (distance) P-C4' energy: -136.045 flat angles C4'-P-C4' energy: -144.414 flat angles P-C4'-P energy: -95.343 tors. eta vs tors. theta energy: -137.608 Dist. restrs. and SS energy: 10.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1898.765825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.765825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.655860 (E_RNA) where: Base-Base interactions energy: -1288.090 where: short stacking energy: -531.407 Base-Backbone interact. energy: -0.144 local terms energy: -631.421203 where: bonds (distance) C4'-P energy: -130.477 bonds (distance) P-C4' energy: -139.247 flat angles C4'-P-C4' energy: -136.593 flat angles P-C4'-P energy: -93.158 tors. eta vs tors. theta energy: -131.945 Dist. restrs. and SS energy: 20.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1834.176588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.176588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.856718 (E_RNA) where: Base-Base interactions energy: -1240.801 where: short stacking energy: -479.320 Base-Backbone interact. energy: -3.077 local terms energy: -598.979166 where: bonds (distance) C4'-P energy: -118.009 bonds (distance) P-C4' energy: -106.944 flat angles C4'-P-C4' energy: -146.130 flat angles P-C4'-P energy: -87.253 tors. eta vs tors. theta energy: -140.644 Dist. restrs. and SS energy: 8.680 (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: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1676.998154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.998154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.637768 (E_RNA) where: Base-Base interactions energy: -1138.923 where: short stacking energy: -468.241 Base-Backbone interact. energy: -1.093 local terms energy: -553.621306 where: bonds (distance) C4'-P energy: -115.108 bonds (distance) P-C4' energy: -125.653 flat angles C4'-P-C4' energy: -140.858 flat angles P-C4'-P energy: -60.246 tors. eta vs tors. theta energy: -111.756 Dist. restrs. and SS energy: 16.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2710.193047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.193047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.141055 (E_RNA) where: Base-Base interactions energy: -1875.061 where: short stacking energy: -795.634 Base-Backbone interact. energy: -2.869 local terms energy: -839.210371 where: bonds (distance) C4'-P energy: -154.095 bonds (distance) P-C4' energy: -157.106 flat angles C4'-P-C4' energy: -164.003 flat angles P-C4'-P energy: -126.895 tors. eta vs tors. theta energy: -237.112 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2654.465310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.465310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.862540 (E_RNA) where: Base-Base interactions energy: -1799.963 where: short stacking energy: -782.713 Base-Backbone interact. energy: -3.115 local terms energy: -852.784756 where: bonds (distance) C4'-P energy: -165.713 bonds (distance) P-C4' energy: -154.700 flat angles C4'-P-C4' energy: -175.266 flat angles P-C4'-P energy: -119.269 tors. eta vs tors. theta energy: -237.836 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: 69 Temperature: 1.000000 Total energy: -2496.835251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.835251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.618341 (E_RNA) where: Base-Base interactions energy: -1724.573 where: short stacking energy: -713.786 Base-Backbone interact. energy: 0.893 local terms energy: -781.938448 where: bonds (distance) C4'-P energy: -138.017 bonds (distance) P-C4' energy: -162.165 flat angles C4'-P-C4' energy: -173.285 flat angles P-C4'-P energy: -97.962 tors. eta vs tors. theta energy: -210.509 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2344.285466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.285466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.530623 (E_RNA) where: Base-Base interactions energy: -1598.573 where: short stacking energy: -688.651 Base-Backbone interact. energy: -1.129 local terms energy: -751.828641 where: bonds (distance) C4'-P energy: -148.707 bonds (distance) P-C4' energy: -147.516 flat angles C4'-P-C4' energy: -167.406 flat angles P-C4'-P energy: -99.838 tors. eta vs tors. theta energy: -188.362 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -2355.030018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.030018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.108972 (E_RNA) where: Base-Base interactions energy: -1614.068 where: short stacking energy: -665.967 Base-Backbone interact. energy: -0.699 local terms energy: -748.342047 where: bonds (distance) C4'-P energy: -137.693 bonds (distance) P-C4' energy: -156.695 flat angles C4'-P-C4' energy: -156.412 flat angles P-C4'-P energy: -97.815 tors. eta vs tors. theta energy: -199.728 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -2206.827036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.827036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.358185 (E_RNA) where: Base-Base interactions energy: -1551.362 where: short stacking energy: -640.941 Base-Backbone interact. energy: -2.721 local terms energy: -666.275181 where: bonds (distance) C4'-P energy: -110.330 bonds (distance) P-C4' energy: -115.374 flat angles C4'-P-C4' energy: -168.563 flat angles P-C4'-P energy: -87.901 tors. eta vs tors. theta energy: -184.107 Dist. restrs. and SS energy: 13.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1992.185225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.185225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.672827 (E_RNA) where: Base-Base interactions energy: -1339.578 where: short stacking energy: -547.918 Base-Backbone interact. energy: -3.462 local terms energy: -664.633441 where: bonds (distance) C4'-P energy: -143.961 bonds (distance) P-C4' energy: -128.595 flat angles C4'-P-C4' energy: -162.566 flat angles P-C4'-P energy: -93.072 tors. eta vs tors. theta energy: -136.439 Dist. restrs. and SS energy: 15.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1875.360570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.360570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.018123 (E_RNA) where: Base-Base interactions energy: -1279.473 where: short stacking energy: -504.155 Base-Backbone interact. energy: 2.283 local terms energy: -611.827866 where: bonds (distance) C4'-P energy: -116.692 bonds (distance) P-C4' energy: -139.297 flat angles C4'-P-C4' energy: -138.822 flat angles P-C4'-P energy: -84.618 tors. eta vs tors. theta energy: -132.399 Dist. restrs. and SS energy: 13.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1810.807546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.807546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.917378 (E_RNA) where: Base-Base interactions energy: -1251.364 where: short stacking energy: -481.964 Base-Backbone interact. energy: 5.672 local terms energy: -574.224943 where: bonds (distance) C4'-P energy: -118.988 bonds (distance) P-C4' energy: -128.217 flat angles C4'-P-C4' energy: -117.834 flat angles P-C4'-P energy: -80.579 tors. eta vs tors. theta energy: -128.607 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1677.938286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.938286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.317077 (E_RNA) where: Base-Base interactions energy: -1128.561 where: short stacking energy: -469.747 Base-Backbone interact. energy: 0.233 local terms energy: -577.989180 where: bonds (distance) C4'-P energy: -119.360 bonds (distance) P-C4' energy: -117.817 flat angles C4'-P-C4' energy: -131.737 flat angles P-C4'-P energy: -99.649 tors. eta vs tors. theta energy: -109.425 Dist. restrs. and SS energy: 28.379 (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: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2716.628576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.628576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.324541 (E_RNA) where: Base-Base interactions energy: -1903.203 where: short stacking energy: -797.468 Base-Backbone interact. energy: 1.270 local terms energy: -821.391759 where: bonds (distance) C4'-P energy: -150.561 bonds (distance) P-C4' energy: -149.401 flat angles C4'-P-C4' energy: -170.269 flat angles P-C4'-P energy: -112.158 tors. eta vs tors. theta energy: -239.002 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2624.349647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.349647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.057833 (E_RNA) where: Base-Base interactions energy: -1790.304 where: short stacking energy: -765.990 Base-Backbone interact. energy: -2.518 local terms energy: -834.235603 where: bonds (distance) C4'-P energy: -148.386 bonds (distance) P-C4' energy: -152.726 flat angles C4'-P-C4' energy: -172.203 flat angles P-C4'-P energy: -124.142 tors. eta vs tors. theta energy: -236.778 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: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2481.405638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.405638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.928454 (E_RNA) where: Base-Base interactions energy: -1720.687 where: short stacking energy: -688.246 Base-Backbone interact. energy: -6.500 local terms energy: -762.741461 where: bonds (distance) C4'-P energy: -141.740 bonds (distance) P-C4' energy: -140.679 flat angles C4'-P-C4' energy: -171.299 flat angles P-C4'-P energy: -102.410 tors. eta vs tors. theta energy: -206.615 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2357.991076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.991076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.015448 (E_RNA) where: Base-Base interactions energy: -1622.331 where: short stacking energy: -678.070 Base-Backbone interact. energy: -1.849 local terms energy: -742.835565 where: bonds (distance) C4'-P energy: -140.898 bonds (distance) P-C4' energy: -143.100 flat angles C4'-P-C4' energy: -167.770 flat angles P-C4'-P energy: -86.870 tors. eta vs tors. theta energy: -204.199 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2263.953086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.953086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.587924 (E_RNA) where: Base-Base interactions energy: -1569.804 where: short stacking energy: -623.119 Base-Backbone interact. energy: 7.013 local terms energy: -712.796520 where: bonds (distance) C4'-P energy: -142.514 bonds (distance) P-C4' energy: -148.144 flat angles C4'-P-C4' energy: -158.851 flat angles P-C4'-P energy: -89.446 tors. eta vs tors. theta energy: -173.842 Dist. restrs. and SS energy: 11.635 (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: 70 Temperature: 1.150000 Total energy: -2181.515415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.515415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.470772 (E_RNA) where: Base-Base interactions energy: -1489.177 where: short stacking energy: -590.693 Base-Backbone interact. energy: -4.201 local terms energy: -703.092597 where: bonds (distance) C4'-P energy: -127.288 bonds (distance) P-C4' energy: -141.387 flat angles C4'-P-C4' energy: -164.943 flat angles P-C4'-P energy: -101.352 tors. eta vs tors. theta energy: -168.122 Dist. restrs. and SS energy: 14.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1987.945707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.945707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.408894 (E_RNA) where: Base-Base interactions energy: -1374.958 where: short stacking energy: -541.232 Base-Backbone interact. energy: 0.613 local terms energy: -629.064738 where: bonds (distance) C4'-P energy: -122.942 bonds (distance) P-C4' energy: -138.643 flat angles C4'-P-C4' energy: -126.630 flat angles P-C4'-P energy: -101.235 tors. eta vs tors. theta energy: -139.615 Dist. restrs. and SS energy: 15.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1908.651746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.651746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.714518 (E_RNA) where: Base-Base interactions energy: -1278.897 where: short stacking energy: -533.685 Base-Backbone interact. energy: -0.687 local terms energy: -644.130492 where: bonds (distance) C4'-P energy: -115.761 bonds (distance) P-C4' energy: -140.274 flat angles C4'-P-C4' energy: -143.376 flat angles P-C4'-P energy: -105.498 tors. eta vs tors. theta energy: -139.220 Dist. restrs. and SS energy: 15.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1799.438866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.438866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.145969 (E_RNA) where: Base-Base interactions energy: -1237.238 where: short stacking energy: -455.537 Base-Backbone interact. energy: 2.008 local terms energy: -569.916325 where: bonds (distance) C4'-P energy: -139.422 bonds (distance) P-C4' energy: -112.723 flat angles C4'-P-C4' energy: -126.937 flat angles P-C4'-P energy: -80.129 tors. eta vs tors. theta energy: -110.705 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: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1651.195145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.195145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.004254 (E_RNA) where: Base-Base interactions energy: -1151.959 where: short stacking energy: -460.935 Base-Backbone interact. energy: -3.531 local terms energy: -520.514306 where: bonds (distance) C4'-P energy: -106.419 bonds (distance) P-C4' energy: -117.133 flat angles C4'-P-C4' energy: -136.997 flat angles P-C4'-P energy: -73.918 tors. eta vs tors. theta energy: -86.046 Dist. restrs. and SS energy: 24.809 (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: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2705.709528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.709528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.088202 (E_RNA) where: Base-Base interactions energy: -1865.468 where: short stacking energy: -761.906 Base-Backbone interact. energy: -5.299 local terms energy: -840.320948 where: bonds (distance) C4'-P energy: -151.985 bonds (distance) P-C4' energy: -158.627 flat angles C4'-P-C4' energy: -180.745 flat angles P-C4'-P energy: -113.021 tors. eta vs tors. theta energy: -235.943 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2656.253805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.253805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.892338 (E_RNA) where: Base-Base interactions energy: -1828.121 where: short stacking energy: -772.772 Base-Backbone interact. energy: -4.080 local terms energy: -825.691220 where: bonds (distance) C4'-P energy: -149.097 bonds (distance) P-C4' energy: -154.062 flat angles C4'-P-C4' energy: -155.275 flat angles P-C4'-P energy: -122.333 tors. eta vs tors. theta energy: -244.924 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: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2458.524842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.524842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.718082 (E_RNA) where: Base-Base interactions energy: -1696.168 where: short stacking energy: -699.117 Base-Backbone interact. energy: -6.617 local terms energy: -765.932724 where: bonds (distance) C4'-P energy: -144.477 bonds (distance) P-C4' energy: -146.019 flat angles C4'-P-C4' energy: -176.753 flat angles P-C4'-P energy: -92.364 tors. eta vs tors. theta energy: -206.319 Dist. restrs. and SS energy: 10.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2388.036950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.036950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.984488 (E_RNA) where: Base-Base interactions energy: -1680.891 where: short stacking energy: -688.556 Base-Backbone interact. energy: -1.009 local terms energy: -713.085173 where: bonds (distance) C4'-P energy: -124.399 bonds (distance) P-C4' energy: -141.229 flat angles C4'-P-C4' energy: -147.773 flat angles P-C4'-P energy: -92.125 tors. eta vs tors. theta energy: -207.559 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2291.531865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.531865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.958806 (E_RNA) where: Base-Base interactions energy: -1579.972 where: short stacking energy: -640.742 Base-Backbone interact. energy: -0.420 local terms energy: -723.567274 where: bonds (distance) C4'-P energy: -136.062 bonds (distance) P-C4' energy: -152.462 flat angles C4'-P-C4' energy: -149.291 flat angles P-C4'-P energy: -101.089 tors. eta vs tors. theta energy: -184.664 Dist. restrs. and SS energy: 12.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -2183.505888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.505888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.727085 (E_RNA) where: Base-Base interactions energy: -1515.899 where: short stacking energy: -628.452 Base-Backbone interact. energy: -1.763 local terms energy: -675.064934 where: bonds (distance) C4'-P energy: -117.858 bonds (distance) P-C4' energy: -136.166 flat angles C4'-P-C4' energy: -151.313 flat angles P-C4'-P energy: -91.670 tors. eta vs tors. theta energy: -178.058 Dist. restrs. and SS energy: 9.221 (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: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1975.708384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.708384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.745167 (E_RNA) where: Base-Base interactions energy: -1355.384 where: short stacking energy: -559.533 Base-Backbone interact. energy: -6.127 local terms energy: -625.233880 where: bonds (distance) C4'-P energy: -117.235 bonds (distance) P-C4' energy: -113.503 flat angles C4'-P-C4' energy: -146.459 flat angles P-C4'-P energy: -103.247 tors. eta vs tors. theta energy: -144.790 Dist. restrs. and SS energy: 11.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1916.986960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.986960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.768774 (E_RNA) where: Base-Base interactions energy: -1348.572 where: short stacking energy: -540.133 Base-Backbone interact. energy: 7.465 local terms energy: -587.661699 where: bonds (distance) C4'-P energy: -106.693 bonds (distance) P-C4' energy: -130.640 flat angles C4'-P-C4' energy: -143.964 flat angles P-C4'-P energy: -84.050 tors. eta vs tors. theta energy: -122.315 Dist. restrs. and SS energy: 11.782 (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: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1769.891696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.891696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.288281 (E_RNA) where: Base-Base interactions energy: -1214.825 where: short stacking energy: -505.965 Base-Backbone interact. energy: 0.258 local terms energy: -571.720778 where: bonds (distance) C4'-P energy: -114.598 bonds (distance) P-C4' energy: -128.165 flat angles C4'-P-C4' energy: -131.383 flat angles P-C4'-P energy: -77.096 tors. eta vs tors. theta energy: -120.478 Dist. restrs. and SS energy: 16.397 (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: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1663.849029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.849029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.426392 (E_RNA) where: Base-Base interactions energy: -1115.776 where: short stacking energy: -465.869 Base-Backbone interact. energy: 7.731 local terms energy: -576.381988 where: bonds (distance) C4'-P energy: -128.805 bonds (distance) P-C4' energy: -126.273 flat angles C4'-P-C4' energy: -126.154 flat angles P-C4'-P energy: -82.464 tors. eta vs tors. theta energy: -112.686 Dist. restrs. and SS energy: 20.577 (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: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2680.028478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.028478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.169935 (E_RNA) where: Base-Base interactions energy: -1863.488 where: short stacking energy: -795.140 Base-Backbone interact. energy: -2.649 local terms energy: -820.033440 where: bonds (distance) C4'-P energy: -158.479 bonds (distance) P-C4' energy: -170.297 flat angles C4'-P-C4' energy: -160.729 flat angles P-C4'-P energy: -109.093 tors. eta vs tors. theta energy: -221.436 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2653.237478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.237478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.788223 (E_RNA) where: Base-Base interactions energy: -1811.023 where: short stacking energy: -772.012 Base-Backbone interact. energy: -2.040 local terms energy: -841.725549 where: bonds (distance) C4'-P energy: -157.042 bonds (distance) P-C4' energy: -151.497 flat angles C4'-P-C4' energy: -169.968 flat angles P-C4'-P energy: -125.376 tors. eta vs tors. theta energy: -237.842 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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2513.978784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.978784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.013382 (E_RNA) where: Base-Base interactions energy: -1719.715 where: short stacking energy: -715.688 Base-Backbone interact. energy: -1.150 local terms energy: -799.147934 where: bonds (distance) C4'-P energy: -156.733 bonds (distance) P-C4' energy: -146.155 flat angles C4'-P-C4' energy: -171.403 flat angles P-C4'-P energy: -108.501 tors. eta vs tors. theta energy: -216.356 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2393.591740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.591740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.721325 (E_RNA) where: Base-Base interactions energy: -1647.323 where: short stacking energy: -698.590 Base-Backbone interact. energy: 1.327 local terms energy: -756.725038 where: bonds (distance) C4'-P energy: -149.715 bonds (distance) P-C4' energy: -130.992 flat angles C4'-P-C4' energy: -171.542 flat angles P-C4'-P energy: -96.324 tors. eta vs tors. theta energy: -208.152 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2273.241389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.241389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.895652 (E_RNA) where: Base-Base interactions energy: -1557.263 where: short stacking energy: -621.220 Base-Backbone interact. energy: -2.195 local terms energy: -727.438006 where: bonds (distance) C4'-P energy: -133.779 bonds (distance) P-C4' energy: -153.514 flat angles C4'-P-C4' energy: -148.480 flat angles P-C4'-P energy: -121.496 tors. eta vs tors. theta energy: -170.170 Dist. restrs. and SS energy: 13.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2165.730140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.730140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.202986 (E_RNA) where: Base-Base interactions energy: -1477.283 where: short stacking energy: -621.191 Base-Backbone interact. energy: -3.712 local terms energy: -699.208327 where: bonds (distance) C4'-P energy: -145.955 bonds (distance) P-C4' energy: -139.752 flat angles C4'-P-C4' energy: -144.583 flat angles P-C4'-P energy: -100.230 tors. eta vs tors. theta energy: -168.689 Dist. restrs. and SS energy: 14.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1952.557796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.557796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.405069 (E_RNA) where: Base-Base interactions energy: -1341.365 where: short stacking energy: -551.002 Base-Backbone interact. energy: 0.250 local terms energy: -629.290122 where: bonds (distance) C4'-P energy: -119.761 bonds (distance) P-C4' energy: -120.541 flat angles C4'-P-C4' energy: -150.002 flat angles P-C4'-P energy: -106.517 tors. eta vs tors. theta energy: -132.469 Dist. restrs. and SS energy: 17.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1895.966393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.966393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.479435 (E_RNA) where: Base-Base interactions energy: -1327.046 where: short stacking energy: -528.883 Base-Backbone interact. energy: -3.210 local terms energy: -579.223284 where: bonds (distance) C4'-P energy: -102.276 bonds (distance) P-C4' energy: -121.506 flat angles C4'-P-C4' energy: -130.450 flat angles P-C4'-P energy: -91.941 tors. eta vs tors. theta energy: -133.050 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: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1778.365099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.365099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.835154 (E_RNA) where: Base-Base interactions energy: -1201.981 where: short stacking energy: -474.864 Base-Backbone interact. energy: -0.276 local terms energy: -590.578072 where: bonds (distance) C4'-P energy: -128.946 bonds (distance) P-C4' energy: -128.739 flat angles C4'-P-C4' energy: -143.303 flat angles P-C4'-P energy: -78.089 tors. eta vs tors. theta energy: -111.500 Dist. restrs. and SS energy: 14.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1634.666649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.666649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.843394 (E_RNA) where: Base-Base interactions energy: -1099.397 where: short stacking energy: -441.025 Base-Backbone interact. energy: 1.059 local terms energy: -554.505909 where: bonds (distance) C4'-P energy: -112.941 bonds (distance) P-C4' energy: -141.040 flat angles C4'-P-C4' energy: -120.344 flat angles P-C4'-P energy: -64.714 tors. eta vs tors. theta energy: -115.467 Dist. restrs. and SS energy: 18.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2668.316502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.316502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.574538 (E_RNA) where: Base-Base interactions energy: -1812.588 where: short stacking energy: -764.204 Base-Backbone interact. energy: -5.078 local terms energy: -855.908670 where: bonds (distance) C4'-P energy: -155.433 bonds (distance) P-C4' energy: -158.496 flat angles C4'-P-C4' energy: -186.835 flat angles P-C4'-P energy: -125.397 tors. eta vs tors. theta energy: -229.747 Dist. restrs. and SS energy: 5.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2660.535578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.535578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.439941 (E_RNA) where: Base-Base interactions energy: -1849.727 where: short stacking energy: -804.219 Base-Backbone interact. energy: -1.239 local terms energy: -811.474510 where: bonds (distance) C4'-P energy: -128.834 bonds (distance) P-C4' energy: -158.540 flat angles C4'-P-C4' energy: -178.926 flat angles P-C4'-P energy: -105.670 tors. eta vs tors. theta energy: -239.505 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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2514.049181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.049181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.421587 (E_RNA) where: Base-Base interactions energy: -1708.491 where: short stacking energy: -744.675 Base-Backbone interact. energy: -5.059 local terms energy: -811.871928 where: bonds (distance) C4'-P energy: -147.224 bonds (distance) P-C4' energy: -135.056 flat angles C4'-P-C4' energy: -179.161 flat angles P-C4'-P energy: -120.685 tors. eta vs tors. theta energy: -229.746 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2410.968008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.968008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.838786 (E_RNA) where: Base-Base interactions energy: -1655.323 where: short stacking energy: -670.863 Base-Backbone interact. energy: 2.211 local terms energy: -768.727263 where: bonds (distance) C4'-P energy: -142.911 bonds (distance) P-C4' energy: -141.908 flat angles C4'-P-C4' energy: -160.146 flat angles P-C4'-P energy: -113.194 tors. eta vs tors. theta energy: -210.568 Dist. restrs. and SS energy: 10.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2259.167080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.167080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.943347 (E_RNA) where: Base-Base interactions energy: -1531.210 where: short stacking energy: -634.857 Base-Backbone interact. energy: 3.014 local terms energy: -743.747017 where: bonds (distance) C4'-P energy: -152.526 bonds (distance) P-C4' energy: -156.964 flat angles C4'-P-C4' energy: -151.764 flat angles P-C4'-P energy: -103.852 tors. eta vs tors. theta energy: -178.640 Dist. restrs. and SS energy: 12.776 (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: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2187.854523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.854523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.888693 (E_RNA) where: Base-Base interactions energy: -1504.397 where: short stacking energy: -617.047 Base-Backbone interact. energy: -1.432 local terms energy: -701.059917 where: bonds (distance) C4'-P energy: -134.786 bonds (distance) P-C4' energy: -140.116 flat angles C4'-P-C4' energy: -152.119 flat angles P-C4'-P energy: -95.019 tors. eta vs tors. theta energy: -179.019 Dist. restrs. and SS energy: 19.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1975.253068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.253068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.252015 (E_RNA) where: Base-Base interactions energy: -1347.351 where: short stacking energy: -542.991 Base-Backbone interact. energy: 4.718 local terms energy: -644.619439 where: bonds (distance) C4'-P energy: -117.388 bonds (distance) P-C4' energy: -144.596 flat angles C4'-P-C4' energy: -150.170 flat angles P-C4'-P energy: -95.986 tors. eta vs tors. theta energy: -136.479 Dist. restrs. and SS energy: 11.999 (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: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1969.915339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.915339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.839670 (E_RNA) where: Base-Base interactions energy: -1364.628 where: short stacking energy: -559.654 Base-Backbone interact. energy: -2.330 local terms energy: -616.881786 where: bonds (distance) C4'-P energy: -119.492 bonds (distance) P-C4' energy: -130.144 flat angles C4'-P-C4' energy: -150.130 flat angles P-C4'-P energy: -66.299 tors. eta vs tors. theta energy: -150.818 Dist. restrs. and SS energy: 13.924 (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: 73 Temperature: 1.300000 Total energy: -1857.793437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.793437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.965022 (E_RNA) where: Base-Base interactions energy: -1287.986 where: short stacking energy: -521.878 Base-Backbone interact. energy: 3.206 local terms energy: -577.185576 where: bonds (distance) C4'-P energy: -113.141 bonds (distance) P-C4' energy: -118.487 flat angles C4'-P-C4' energy: -138.235 flat angles P-C4'-P energy: -86.633 tors. eta vs tors. theta energy: -120.689 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: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1674.210639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.210639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.629522 (E_RNA) where: Base-Base interactions energy: -1167.173 where: short stacking energy: -463.277 Base-Backbone interact. energy: -3.583 local terms energy: -517.873684 where: bonds (distance) C4'-P energy: -120.587 bonds (distance) P-C4' energy: -118.189 flat angles C4'-P-C4' energy: -99.941 flat angles P-C4'-P energy: -73.026 tors. eta vs tors. theta energy: -106.131 Dist. restrs. and SS energy: 14.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2685.837978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.837978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.943991 (E_RNA) where: Base-Base interactions energy: -1830.530 where: short stacking energy: -767.176 Base-Backbone interact. energy: 1.361 local terms energy: -860.775515 where: bonds (distance) C4'-P energy: -166.921 bonds (distance) P-C4' energy: -157.455 flat angles C4'-P-C4' energy: -184.778 flat angles P-C4'-P energy: -117.378 tors. eta vs tors. theta energy: -234.244 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2655.397585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.397585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.741631 (E_RNA) where: Base-Base interactions energy: -1824.509 where: short stacking energy: -796.479 Base-Backbone interact. energy: -5.265 local terms energy: -827.967427 where: bonds (distance) C4'-P energy: -143.462 bonds (distance) P-C4' energy: -144.842 flat angles C4'-P-C4' energy: -180.312 flat angles P-C4'-P energy: -108.726 tors. eta vs tors. theta energy: -250.625 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: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2454.278783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.278783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.106985 (E_RNA) where: Base-Base interactions energy: -1644.381 where: short stacking energy: -704.656 Base-Backbone interact. energy: -1.496 local terms energy: -813.229968 where: bonds (distance) C4'-P energy: -150.521 bonds (distance) P-C4' energy: -152.868 flat angles C4'-P-C4' energy: -171.444 flat angles P-C4'-P energy: -133.777 tors. eta vs tors. theta energy: -204.619 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2385.778568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.778568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.098556 (E_RNA) where: Base-Base interactions energy: -1623.857 where: short stacking energy: -712.538 Base-Backbone interact. energy: -1.023 local terms energy: -772.218913 where: bonds (distance) C4'-P energy: -137.293 bonds (distance) P-C4' energy: -148.223 flat angles C4'-P-C4' energy: -157.862 flat angles P-C4'-P energy: -103.095 tors. eta vs tors. theta energy: -225.746 Dist. restrs. and SS energy: 11.320 (S_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: 74 Temperature: 1.100000 Total energy: -2316.923347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.923347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.432545 (E_RNA) where: Base-Base interactions energy: -1617.742 where: short stacking energy: -664.565 Base-Backbone interact. energy: -1.376 local terms energy: -712.313866 where: bonds (distance) C4'-P energy: -133.361 bonds (distance) P-C4' energy: -141.540 flat angles C4'-P-C4' energy: -160.791 flat angles P-C4'-P energy: -83.224 tors. eta vs tors. theta energy: -193.398 Dist. restrs. and SS energy: 14.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -2209.553914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.553914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.684275 (E_RNA) where: Base-Base interactions energy: -1546.072 where: short stacking energy: -612.840 Base-Backbone interact. energy: -3.178 local terms energy: -671.434292 where: bonds (distance) C4'-P energy: -124.820 bonds (distance) P-C4' energy: -134.868 flat angles C4'-P-C4' energy: -155.363 flat angles P-C4'-P energy: -84.644 tors. eta vs tors. theta energy: -171.740 Dist. restrs. and SS energy: 11.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -2065.667324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.667324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.179620 (E_RNA) where: Base-Base interactions energy: -1401.592 where: short stacking energy: -564.739 Base-Backbone interact. energy: 5.628 local terms energy: -681.214987 where: bonds (distance) C4'-P energy: -143.404 bonds (distance) P-C4' energy: -142.682 flat angles C4'-P-C4' energy: -140.201 flat angles P-C4'-P energy: -94.684 tors. eta vs tors. theta energy: -160.244 Dist. restrs. and SS energy: 11.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1915.465132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.465132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.910343 (E_RNA) where: Base-Base interactions energy: -1309.026 where: short stacking energy: -508.606 Base-Backbone interact. energy: 1.146 local terms energy: -626.030118 where: bonds (distance) C4'-P energy: -121.534 bonds (distance) P-C4' energy: -137.963 flat angles C4'-P-C4' energy: -135.803 flat angles P-C4'-P energy: -92.347 tors. eta vs tors. theta energy: -138.383 Dist. restrs. and SS energy: 18.445 (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: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1832.283504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.283504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.033102 (E_RNA) where: Base-Base interactions energy: -1251.667 where: short stacking energy: -517.804 Base-Backbone interact. energy: -2.557 local terms energy: -590.808962 where: bonds (distance) C4'-P energy: -133.926 bonds (distance) P-C4' energy: -115.934 flat angles C4'-P-C4' energy: -147.327 flat angles P-C4'-P energy: -67.504 tors. eta vs tors. theta energy: -126.119 Dist. restrs. and SS energy: 12.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1591.100701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.100701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.170649 (E_RNA) where: Base-Base interactions energy: -1065.937 where: short stacking energy: -434.934 Base-Backbone interact. energy: 2.077 local terms energy: -548.311255 where: bonds (distance) C4'-P energy: -130.723 bonds (distance) P-C4' energy: -122.389 flat angles C4'-P-C4' energy: -131.423 flat angles P-C4'-P energy: -62.469 tors. eta vs tors. theta energy: -101.308 Dist. restrs. and SS energy: 21.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2678.817043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.817043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.157915 (E_RNA) where: Base-Base interactions energy: -1829.831 where: short stacking energy: -801.570 Base-Backbone interact. energy: -2.672 local terms energy: -851.654540 where: bonds (distance) C4'-P energy: -167.063 bonds (distance) P-C4' energy: -164.491 flat angles C4'-P-C4' energy: -180.760 flat angles P-C4'-P energy: -108.821 tors. eta vs tors. theta energy: -230.520 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2659.522365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.522365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.997046 (E_RNA) where: Base-Base interactions energy: -1805.595 where: short stacking energy: -776.072 Base-Backbone interact. energy: -4.910 local terms energy: -850.492408 where: bonds (distance) C4'-P energy: -160.205 bonds (distance) P-C4' energy: -161.148 flat angles C4'-P-C4' energy: -167.737 flat angles P-C4'-P energy: -114.330 tors. eta vs tors. theta energy: -247.073 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2516.148759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.148759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.942303 (E_RNA) where: Base-Base interactions energy: -1723.159 where: short stacking energy: -765.816 Base-Backbone interact. energy: -1.546 local terms energy: -806.237615 where: bonds (distance) C4'-P energy: -148.596 bonds (distance) P-C4' energy: -146.554 flat angles C4'-P-C4' energy: -179.118 flat angles P-C4'-P energy: -108.850 tors. eta vs tors. theta energy: -223.120 Dist. restrs. and SS energy: 14.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2393.628981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.628981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.695710 (E_RNA) where: Base-Base interactions energy: -1638.697 where: short stacking energy: -686.915 Base-Backbone interact. energy: 5.272 local terms energy: -769.269896 where: bonds (distance) C4'-P energy: -125.712 bonds (distance) P-C4' energy: -157.564 flat angles C4'-P-C4' energy: -173.185 flat angles P-C4'-P energy: -105.429 tors. eta vs tors. theta energy: -207.381 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2311.217728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.217728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.475989 (E_RNA) where: Base-Base interactions energy: -1590.206 where: short stacking energy: -663.764 Base-Backbone interact. energy: -1.089 local terms energy: -734.181140 where: bonds (distance) C4'-P energy: -138.050 bonds (distance) P-C4' energy: -130.579 flat angles C4'-P-C4' energy: -156.894 flat angles P-C4'-P energy: -107.319 tors. eta vs tors. theta energy: -201.339 Dist. restrs. and SS energy: 14.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2190.448132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.448132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.111619 (E_RNA) where: Base-Base interactions energy: -1503.168 where: short stacking energy: -624.325 Base-Backbone interact. energy: 2.283 local terms energy: -702.227370 where: bonds (distance) C4'-P energy: -136.225 bonds (distance) P-C4' energy: -147.367 flat angles C4'-P-C4' energy: -153.277 flat angles P-C4'-P energy: -90.554 tors. eta vs tors. theta energy: -174.804 Dist. restrs. and SS energy: 12.663 (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: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1992.446170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.446170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.221933 (E_RNA) where: Base-Base interactions energy: -1387.530 where: short stacking energy: -552.674 Base-Backbone interact. energy: 0.670 local terms energy: -614.361728 where: bonds (distance) C4'-P energy: -128.593 bonds (distance) P-C4' energy: -141.756 flat angles C4'-P-C4' energy: -140.787 flat angles P-C4'-P energy: -60.633 tors. eta vs tors. theta energy: -142.593 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1932.026615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.026615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.660258 (E_RNA) where: Base-Base interactions energy: -1339.175 where: short stacking energy: -543.377 Base-Backbone interact. energy: -1.740 local terms energy: -607.745552 where: bonds (distance) C4'-P energy: -131.408 bonds (distance) P-C4' energy: -117.677 flat angles C4'-P-C4' energy: -139.961 flat angles P-C4'-P energy: -86.016 tors. eta vs tors. theta energy: -132.684 Dist. restrs. and SS energy: 16.634 (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: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1789.832698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.832698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.852891 (E_RNA) where: Base-Base interactions energy: -1251.969 where: short stacking energy: -492.161 Base-Backbone interact. energy: -1.789 local terms energy: -548.095224 where: bonds (distance) C4'-P energy: -108.108 bonds (distance) P-C4' energy: -105.683 flat angles C4'-P-C4' energy: -139.338 flat angles P-C4'-P energy: -80.941 tors. eta vs tors. theta energy: -114.025 Dist. restrs. and SS energy: 12.020 (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: 75 Temperature: 1.350000 Total energy: -1577.475741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.475741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.158742 (E_RNA) where: Base-Base interactions energy: -1105.190 where: short stacking energy: -453.831 Base-Backbone interact. energy: -1.634 local terms energy: -500.334261 where: bonds (distance) C4'-P energy: -114.252 bonds (distance) P-C4' energy: -97.131 flat angles C4'-P-C4' energy: -138.083 flat angles P-C4'-P energy: -61.484 tors. eta vs tors. theta energy: -89.384 Dist. restrs. and SS energy: 29.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2730.598374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.598374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.709356 (E_RNA) where: Base-Base interactions energy: -1861.588 where: short stacking energy: -805.348 Base-Backbone interact. energy: -4.420 local terms energy: -867.701669 where: bonds (distance) C4'-P energy: -158.071 bonds (distance) P-C4' energy: -166.374 flat angles C4'-P-C4' energy: -184.090 flat angles P-C4'-P energy: -111.811 tors. eta vs tors. theta energy: -247.355 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: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2602.716309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.716309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.192850 (E_RNA) where: Base-Base interactions energy: -1795.561 where: short stacking energy: -747.453 Base-Backbone interact. energy: 0.780 local terms energy: -811.410982 where: bonds (distance) C4'-P energy: -144.314 bonds (distance) P-C4' energy: -149.990 flat angles C4'-P-C4' energy: -174.611 flat angles P-C4'-P energy: -121.226 tors. eta vs tors. theta energy: -221.270 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2511.982049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.982049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.268535 (E_RNA) where: Base-Base interactions energy: -1706.106 where: short stacking energy: -736.273 Base-Backbone interact. energy: -2.954 local terms energy: -808.207828 where: bonds (distance) C4'-P energy: -153.931 bonds (distance) P-C4' energy: -150.284 flat angles C4'-P-C4' energy: -176.227 flat angles P-C4'-P energy: -105.767 tors. eta vs tors. theta energy: -221.998 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2400.118877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.118877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.551231 (E_RNA) where: Base-Base interactions energy: -1622.978 where: short stacking energy: -698.049 Base-Backbone interact. energy: -2.147 local terms energy: -781.426394 where: bonds (distance) C4'-P energy: -147.070 bonds (distance) P-C4' energy: -147.577 flat angles C4'-P-C4' energy: -176.890 flat angles P-C4'-P energy: -103.645 tors. eta vs tors. theta energy: -206.244 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2258.639962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.639962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.708792 (E_RNA) where: Base-Base interactions energy: -1536.073 where: short stacking energy: -606.387 Base-Backbone interact. energy: 3.313 local terms energy: -739.949419 where: bonds (distance) C4'-P energy: -156.217 bonds (distance) P-C4' energy: -153.262 flat angles C4'-P-C4' energy: -142.279 flat angles P-C4'-P energy: -98.074 tors. eta vs tors. theta energy: -190.118 Dist. restrs. and SS energy: 14.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2242.794548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.794548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.390437 (E_RNA) where: Base-Base interactions energy: -1534.277 where: short stacking energy: -624.164 Base-Backbone interact. energy: 3.509 local terms energy: -720.622530 where: bonds (distance) C4'-P energy: -140.833 bonds (distance) P-C4' energy: -135.255 flat angles C4'-P-C4' energy: -163.794 flat angles P-C4'-P energy: -97.784 tors. eta vs tors. theta energy: -182.957 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1975.898858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.898858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.116323 (E_RNA) where: Base-Base interactions energy: -1395.838 where: short stacking energy: -579.386 Base-Backbone interact. energy: 5.618 local terms energy: -592.896808 where: bonds (distance) C4'-P energy: -137.440 bonds (distance) P-C4' energy: -102.678 flat angles C4'-P-C4' energy: -132.593 flat angles P-C4'-P energy: -71.964 tors. eta vs tors. theta energy: -148.222 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1848.923478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.923478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.354861 (E_RNA) where: Base-Base interactions energy: -1262.621 where: short stacking energy: -506.932 Base-Backbone interact. energy: 0.729 local terms energy: -602.462415 where: bonds (distance) C4'-P energy: -130.099 bonds (distance) P-C4' energy: -127.330 flat angles C4'-P-C4' energy: -150.602 flat angles P-C4'-P energy: -51.939 tors. eta vs tors. theta energy: -142.493 Dist. restrs. and SS energy: 15.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1793.464289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.464289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.828573 (E_RNA) where: Base-Base interactions energy: -1258.580 where: short stacking energy: -530.330 Base-Backbone interact. energy: 0.019 local terms energy: -543.267074 where: bonds (distance) C4'-P energy: -101.890 bonds (distance) P-C4' energy: -103.329 flat angles C4'-P-C4' energy: -141.527 flat angles P-C4'-P energy: -78.444 tors. eta vs tors. theta energy: -118.077 Dist. restrs. and SS energy: 8.364 (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: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1638.512602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.512602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.388192 (E_RNA) where: Base-Base interactions energy: -1124.994 where: short stacking energy: -456.960 Base-Backbone interact. energy: 0.817 local terms energy: -535.210627 where: bonds (distance) C4'-P energy: -101.094 bonds (distance) P-C4' energy: -119.250 flat angles C4'-P-C4' energy: -128.576 flat angles P-C4'-P energy: -81.573 tors. eta vs tors. theta energy: -104.718 Dist. restrs. and SS energy: 20.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2751.612485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.612485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.972331 (E_RNA) where: Base-Base interactions energy: -1885.235 where: short stacking energy: -827.406 Base-Backbone interact. energy: -3.168 local terms energy: -864.569264 where: bonds (distance) C4'-P energy: -146.940 bonds (distance) P-C4' energy: -153.691 flat angles C4'-P-C4' energy: -179.997 flat angles P-C4'-P energy: -130.415 tors. eta vs tors. theta energy: -253.526 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: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2613.104201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.104201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.290720 (E_RNA) where: Base-Base interactions energy: -1796.732 where: short stacking energy: -753.726 Base-Backbone interact. energy: 0.650 local terms energy: -822.208511 where: bonds (distance) C4'-P energy: -143.399 bonds (distance) P-C4' energy: -162.638 flat angles C4'-P-C4' energy: -170.901 flat angles P-C4'-P energy: -112.037 tors. eta vs tors. theta energy: -233.234 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2538.816484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.816484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.587898 (E_RNA) where: Base-Base interactions energy: -1701.830 where: short stacking energy: -724.613 Base-Backbone interact. energy: -0.178 local terms energy: -839.579545 where: bonds (distance) C4'-P energy: -157.557 bonds (distance) P-C4' energy: -164.745 flat angles C4'-P-C4' energy: -162.726 flat angles P-C4'-P energy: -136.982 tors. eta vs tors. theta energy: -217.570 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: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2392.137632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.137632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.991056 (E_RNA) where: Base-Base interactions energy: -1638.659 where: short stacking energy: -653.170 Base-Backbone interact. energy: -1.622 local terms energy: -756.710378 where: bonds (distance) C4'-P energy: -148.560 bonds (distance) P-C4' energy: -143.889 flat angles C4'-P-C4' energy: -156.916 flat angles P-C4'-P energy: -108.848 tors. eta vs tors. theta energy: -198.497 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2277.975760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.975760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.382940 (E_RNA) where: Base-Base interactions energy: -1569.592 where: short stacking energy: -640.983 Base-Backbone interact. energy: -5.382 local terms energy: -726.409108 where: bonds (distance) C4'-P energy: -132.702 bonds (distance) P-C4' energy: -151.233 flat angles C4'-P-C4' energy: -154.320 flat angles P-C4'-P energy: -112.142 tors. eta vs tors. theta energy: -176.012 Dist. restrs. and SS energy: 23.407 (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: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -2253.756115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.756115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.289241 (E_RNA) where: Base-Base interactions energy: -1550.829 where: short stacking energy: -648.598 Base-Backbone interact. energy: -4.524 local terms energy: -710.935975 where: bonds (distance) C4'-P energy: -152.234 bonds (distance) P-C4' energy: -150.702 flat angles C4'-P-C4' energy: -136.889 flat angles P-C4'-P energy: -94.116 tors. eta vs tors. theta energy: -176.995 Dist. restrs. and SS energy: 12.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1994.119704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.119704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.555136 (E_RNA) where: Base-Base interactions energy: -1357.106 where: short stacking energy: -551.691 Base-Backbone interact. energy: -4.199 local terms energy: -648.249434 where: bonds (distance) C4'-P energy: -147.015 bonds (distance) P-C4' energy: -122.402 flat angles C4'-P-C4' energy: -146.410 flat angles P-C4'-P energy: -97.948 tors. eta vs tors. theta energy: -134.474 Dist. restrs. and SS energy: 15.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1865.680427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.680427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.913595 (E_RNA) where: Base-Base interactions energy: -1319.631 where: short stacking energy: -528.957 Base-Backbone interact. energy: 0.882 local terms energy: -558.164938 where: bonds (distance) C4'-P energy: -109.168 bonds (distance) P-C4' energy: -114.553 flat angles C4'-P-C4' energy: -127.461 flat angles P-C4'-P energy: -88.759 tors. eta vs tors. theta energy: -118.224 Dist. restrs. and SS energy: 11.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1799.358498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.358498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.538912 (E_RNA) where: Base-Base interactions energy: -1188.269 where: short stacking energy: -480.515 Base-Backbone interact. energy: -1.293 local terms energy: -623.976306 where: bonds (distance) C4'-P energy: -118.311 bonds (distance) P-C4' energy: -153.976 flat angles C4'-P-C4' energy: -140.897 flat angles P-C4'-P energy: -93.348 tors. eta vs tors. theta energy: -117.445 Dist. restrs. and SS energy: 14.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1691.334364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.334364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.265218 (E_RNA) where: Base-Base interactions energy: -1177.769 where: short stacking energy: -475.423 Base-Backbone interact. energy: 5.950 local terms energy: -535.446263 where: bonds (distance) C4'-P energy: -106.771 bonds (distance) P-C4' energy: -132.129 flat angles C4'-P-C4' energy: -115.477 flat angles P-C4'-P energy: -84.693 tors. eta vs tors. theta energy: -96.376 Dist. restrs. and SS energy: 15.931 (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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2726.794347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.794347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.319360 (E_RNA) where: Base-Base interactions energy: -1853.456 where: short stacking energy: -814.243 Base-Backbone interact. energy: -4.370 local terms energy: -871.493300 where: bonds (distance) C4'-P energy: -145.481 bonds (distance) P-C4' energy: -168.682 flat angles C4'-P-C4' energy: -177.471 flat angles P-C4'-P energy: -113.903 tors. eta vs tors. theta energy: -265.955 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2651.640670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.640670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.106941 (E_RNA) where: Base-Base interactions energy: -1835.182 where: short stacking energy: -772.430 Base-Backbone interact. energy: -4.789 local terms energy: -814.135517 where: bonds (distance) C4'-P energy: -157.448 bonds (distance) P-C4' energy: -143.504 flat angles C4'-P-C4' energy: -185.907 flat angles P-C4'-P energy: -102.550 tors. eta vs tors. theta energy: -224.726 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2528.718081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.718081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.225771 (E_RNA) where: Base-Base interactions energy: -1686.670 where: short stacking energy: -730.839 Base-Backbone interact. energy: -5.346 local terms energy: -843.210293 where: bonds (distance) C4'-P energy: -155.856 bonds (distance) P-C4' energy: -168.934 flat angles C4'-P-C4' energy: -175.707 flat angles P-C4'-P energy: -124.013 tors. eta vs tors. theta energy: -218.700 Dist. restrs. and SS energy: 6.508 (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: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2394.302829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.302829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.609040 (E_RNA) where: Base-Base interactions energy: -1635.830 where: short stacking energy: -684.575 Base-Backbone interact. energy: 0.160 local terms energy: -763.938680 where: bonds (distance) C4'-P energy: -131.749 bonds (distance) P-C4' energy: -156.382 flat angles C4'-P-C4' energy: -163.985 flat angles P-C4'-P energy: -99.677 tors. eta vs tors. theta energy: -212.146 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -2279.143289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.143289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.640572 (E_RNA) where: Base-Base interactions energy: -1561.853 where: short stacking energy: -634.099 Base-Backbone interact. energy: -2.411 local terms energy: -732.376616 where: bonds (distance) C4'-P energy: -141.360 bonds (distance) P-C4' energy: -152.999 flat angles C4'-P-C4' energy: -155.106 flat angles P-C4'-P energy: -102.283 tors. eta vs tors. theta energy: -180.629 Dist. restrs. and SS energy: 17.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2187.451348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.451348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.061985 (E_RNA) where: Base-Base interactions energy: -1509.417 where: short stacking energy: -640.433 Base-Backbone interact. energy: -1.995 local terms energy: -687.650416 where: bonds (distance) C4'-P energy: -143.848 bonds (distance) P-C4' energy: -115.680 flat angles C4'-P-C4' energy: -152.231 flat angles P-C4'-P energy: -89.568 tors. eta vs tors. theta energy: -186.323 Dist. restrs. and SS energy: 11.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1967.291368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.291368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.929600 (E_RNA) where: Base-Base interactions energy: -1352.130 where: short stacking energy: -546.199 Base-Backbone interact. energy: -4.631 local terms energy: -624.168420 where: bonds (distance) C4'-P energy: -113.732 bonds (distance) P-C4' energy: -120.066 flat angles C4'-P-C4' energy: -149.243 flat angles P-C4'-P energy: -95.139 tors. eta vs tors. theta energy: -145.988 Dist. restrs. and SS energy: 13.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1871.253147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.253147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.214445 (E_RNA) where: Base-Base interactions energy: -1266.492 where: short stacking energy: -511.555 Base-Backbone interact. energy: -0.654 local terms energy: -617.068404 where: bonds (distance) C4'-P energy: -124.932 bonds (distance) P-C4' energy: -132.155 flat angles C4'-P-C4' energy: -134.358 flat angles P-C4'-P energy: -90.639 tors. eta vs tors. theta energy: -134.984 Dist. restrs. and SS energy: 12.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1862.846087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.846087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.198472 (E_RNA) where: Base-Base interactions energy: -1249.935 where: short stacking energy: -503.797 Base-Backbone interact. energy: -2.566 local terms energy: -619.697395 where: bonds (distance) C4'-P energy: -118.911 bonds (distance) P-C4' energy: -140.945 flat angles C4'-P-C4' energy: -132.276 flat angles P-C4'-P energy: -80.310 tors. eta vs tors. theta energy: -147.256 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1660.502348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.502348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.378794 (E_RNA) where: Base-Base interactions energy: -1116.772 where: short stacking energy: -434.244 Base-Backbone interact. energy: 3.926 local terms energy: -569.533239 where: bonds (distance) C4'-P energy: -133.332 bonds (distance) P-C4' energy: -137.372 flat angles C4'-P-C4' energy: -138.240 flat angles P-C4'-P energy: -55.070 tors. eta vs tors. theta energy: -105.519 Dist. restrs. and SS energy: 21.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2726.867054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.867054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.498836 (E_RNA) where: Base-Base interactions energy: -1826.891 where: short stacking energy: -814.406 Base-Backbone interact. energy: -4.343 local terms energy: -897.264571 where: bonds (distance) C4'-P energy: -161.634 bonds (distance) P-C4' energy: -167.621 flat angles C4'-P-C4' energy: -191.924 flat angles P-C4'-P energy: -121.421 tors. eta vs tors. theta energy: -254.665 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2625.693965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.693965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.468664 (E_RNA) where: Base-Base interactions energy: -1815.249 where: short stacking energy: -755.885 Base-Backbone interact. energy: 3.948 local terms energy: -818.167014 where: bonds (distance) C4'-P energy: -166.104 bonds (distance) P-C4' energy: -150.015 flat angles C4'-P-C4' energy: -172.721 flat angles P-C4'-P energy: -99.647 tors. eta vs tors. theta energy: -229.680 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2506.802734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.802734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.613500 (E_RNA) where: Base-Base interactions energy: -1698.599 where: short stacking energy: -736.162 Base-Backbone interact. energy: -4.059 local terms energy: -810.955228 where: bonds (distance) C4'-P energy: -146.466 bonds (distance) P-C4' energy: -154.591 flat angles C4'-P-C4' energy: -182.980 flat angles P-C4'-P energy: -108.408 tors. eta vs tors. theta energy: -218.510 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2416.400460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.400460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.028082 (E_RNA) where: Base-Base interactions energy: -1652.891 where: short stacking energy: -693.003 Base-Backbone interact. energy: -3.197 local terms energy: -765.940000 where: bonds (distance) C4'-P energy: -134.574 bonds (distance) P-C4' energy: -152.319 flat angles C4'-P-C4' energy: -168.265 flat angles P-C4'-P energy: -105.412 tors. eta vs tors. theta energy: -205.370 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2356.382650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.382650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.329738 (E_RNA) where: Base-Base interactions energy: -1602.896 where: short stacking energy: -662.399 Base-Backbone interact. energy: -1.635 local terms energy: -763.799254 where: bonds (distance) C4'-P energy: -147.266 bonds (distance) P-C4' energy: -152.071 flat angles C4'-P-C4' energy: -166.556 flat angles P-C4'-P energy: -101.649 tors. eta vs tors. theta energy: -196.258 Dist. restrs. and SS energy: 11.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2251.290754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.290754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.633727 (E_RNA) where: Base-Base interactions energy: -1557.225 where: short stacking energy: -667.069 Base-Backbone interact. energy: -1.775 local terms energy: -705.633649 where: bonds (distance) C4'-P energy: -146.549 bonds (distance) P-C4' energy: -120.464 flat angles C4'-P-C4' energy: -147.941 flat angles P-C4'-P energy: -108.514 tors. eta vs tors. theta energy: -182.166 Dist. restrs. and SS energy: 13.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1972.469183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.469183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.907014 (E_RNA) where: Base-Base interactions energy: -1330.192 where: short stacking energy: -539.827 Base-Backbone interact. energy: -2.089 local terms energy: -651.626383 where: bonds (distance) C4'-P energy: -145.252 bonds (distance) P-C4' energy: -119.433 flat angles C4'-P-C4' energy: -149.656 flat angles P-C4'-P energy: -84.548 tors. eta vs tors. theta energy: -152.738 Dist. restrs. and SS energy: 11.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1865.838664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.838664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.918642 (E_RNA) where: Base-Base interactions energy: -1299.541 where: short stacking energy: -535.389 Base-Backbone interact. energy: -1.250 local terms energy: -585.126976 where: bonds (distance) C4'-P energy: -119.559 bonds (distance) P-C4' energy: -116.352 flat angles C4'-P-C4' energy: -130.656 flat angles P-C4'-P energy: -79.165 tors. eta vs tors. theta energy: -139.396 Dist. restrs. and SS energy: 20.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1852.172701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.172701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.169412 (E_RNA) where: Base-Base interactions energy: -1270.710 where: short stacking energy: -523.927 Base-Backbone interact. energy: -3.180 local terms energy: -589.279395 where: bonds (distance) C4'-P energy: -121.952 bonds (distance) P-C4' energy: -144.467 flat angles C4'-P-C4' energy: -123.385 flat angles P-C4'-P energy: -73.307 tors. eta vs tors. theta energy: -126.168 Dist. restrs. and SS energy: 10.997 (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: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1632.584997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.584997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.623591 (E_RNA) where: Base-Base interactions energy: -1106.180 where: short stacking energy: -437.522 Base-Backbone interact. energy: 1.229 local terms energy: -548.672364 where: bonds (distance) C4'-P energy: -126.581 bonds (distance) P-C4' energy: -116.095 flat angles C4'-P-C4' energy: -133.836 flat angles P-C4'-P energy: -64.908 tors. eta vs tors. theta energy: -107.253 Dist. restrs. and SS energy: 21.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2754.903799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.903799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.858139 (E_RNA) where: Base-Base interactions energy: -1882.472 where: short stacking energy: -833.334 Base-Backbone interact. energy: -3.127 local terms energy: -871.259640 where: bonds (distance) C4'-P energy: -156.667 bonds (distance) P-C4' energy: -155.540 flat angles C4'-P-C4' energy: -173.121 flat angles P-C4'-P energy: -137.422 tors. eta vs tors. theta energy: -248.510 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: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2598.193653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.193653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.751620 (E_RNA) where: Base-Base interactions energy: -1779.420 where: short stacking energy: -755.454 Base-Backbone interact. energy: -3.841 local terms energy: -820.490638 where: bonds (distance) C4'-P energy: -155.523 bonds (distance) P-C4' energy: -155.956 flat angles C4'-P-C4' energy: -170.062 flat angles P-C4'-P energy: -112.048 tors. eta vs tors. theta energy: -226.902 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: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2503.172867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.172867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.066050 (E_RNA) where: Base-Base interactions energy: -1713.721 where: short stacking energy: -705.776 Base-Backbone interact. energy: 1.696 local terms energy: -795.040945 where: bonds (distance) C4'-P energy: -148.580 bonds (distance) P-C4' energy: -158.891 flat angles C4'-P-C4' energy: -163.126 flat angles P-C4'-P energy: -106.810 tors. eta vs tors. theta energy: -217.634 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: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2380.300685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.300685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.420183 (E_RNA) where: Base-Base interactions energy: -1622.717 where: short stacking energy: -675.676 Base-Backbone interact. energy: -2.065 local terms energy: -764.638349 where: bonds (distance) C4'-P energy: -147.000 bonds (distance) P-C4' energy: -155.083 flat angles C4'-P-C4' energy: -155.315 flat angles P-C4'-P energy: -111.315 tors. eta vs tors. theta energy: -195.925 Dist. restrs. and SS energy: 9.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2316.972227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.972227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.652765 (E_RNA) where: Base-Base interactions energy: -1599.983 where: short stacking energy: -639.543 Base-Backbone interact. energy: -3.451 local terms energy: -727.218937 where: bonds (distance) C4'-P energy: -131.663 bonds (distance) P-C4' energy: -133.432 flat angles C4'-P-C4' energy: -158.270 flat angles P-C4'-P energy: -100.561 tors. eta vs tors. theta energy: -203.293 Dist. restrs. and SS energy: 13.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2267.695545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.695545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.758208 (E_RNA) where: Base-Base interactions energy: -1559.767 where: short stacking energy: -655.535 Base-Backbone interact. energy: 0.693 local terms energy: -728.683901 where: bonds (distance) C4'-P energy: -129.384 bonds (distance) P-C4' energy: -148.808 flat angles C4'-P-C4' energy: -155.818 flat angles P-C4'-P energy: -98.055 tors. eta vs tors. theta energy: -196.619 Dist. restrs. and SS energy: 20.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1987.240834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.240834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.442856 (E_RNA) where: Base-Base interactions energy: -1364.159 where: short stacking energy: -566.396 Base-Backbone interact. energy: -0.526 local terms energy: -640.757919 where: bonds (distance) C4'-P energy: -130.274 bonds (distance) P-C4' energy: -137.733 flat angles C4'-P-C4' energy: -134.756 flat angles P-C4'-P energy: -80.132 tors. eta vs tors. theta energy: -157.863 Dist. restrs. and SS energy: 18.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1835.293049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.293049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.377529 (E_RNA) where: Base-Base interactions energy: -1283.806 where: short stacking energy: -518.983 Base-Backbone interact. energy: 4.356 local terms energy: -566.927318 where: bonds (distance) C4'-P energy: -122.896 bonds (distance) P-C4' energy: -112.150 flat angles C4'-P-C4' energy: -126.033 flat angles P-C4'-P energy: -83.343 tors. eta vs tors. theta energy: -122.506 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1836.401095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.401095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.288197 (E_RNA) where: Base-Base interactions energy: -1271.428 where: short stacking energy: -503.164 Base-Backbone interact. energy: 6.565 local terms energy: -585.424622 where: bonds (distance) C4'-P energy: -129.491 bonds (distance) P-C4' energy: -120.693 flat angles C4'-P-C4' energy: -126.113 flat angles P-C4'-P energy: -75.615 tors. eta vs tors. theta energy: -133.513 Dist. restrs. and SS energy: 13.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1684.783782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.783782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.378353 (E_RNA) where: Base-Base interactions energy: -1174.038 where: short stacking energy: -497.303 Base-Backbone interact. energy: -2.940 local terms energy: -536.401168 where: bonds (distance) C4'-P energy: -96.492 bonds (distance) P-C4' energy: -119.920 flat angles C4'-P-C4' energy: -131.802 flat angles P-C4'-P energy: -71.485 tors. eta vs tors. theta energy: -116.703 Dist. restrs. and SS energy: 28.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2732.640884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.640884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.210003 (E_RNA) where: Base-Base interactions energy: -1858.103 where: short stacking energy: -816.246 Base-Backbone interact. energy: -1.515 local terms energy: -874.592128 where: bonds (distance) C4'-P energy: -168.257 bonds (distance) P-C4' energy: -158.816 flat angles C4'-P-C4' energy: -176.014 flat angles P-C4'-P energy: -123.734 tors. eta vs tors. theta energy: -247.771 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: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2631.156267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.156267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.210973 (E_RNA) where: Base-Base interactions energy: -1804.372 where: short stacking energy: -768.683 Base-Backbone interact. energy: -3.444 local terms energy: -828.395635 where: bonds (distance) C4'-P energy: -166.999 bonds (distance) P-C4' energy: -157.218 flat angles C4'-P-C4' energy: -168.955 flat angles P-C4'-P energy: -115.420 tors. eta vs tors. theta energy: -219.804 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2524.136088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.136088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.783329 (E_RNA) where: Base-Base interactions energy: -1750.155 where: short stacking energy: -734.137 Base-Backbone interact. energy: 2.609 local terms energy: -783.236710 where: bonds (distance) C4'-P energy: -144.557 bonds (distance) P-C4' energy: -146.765 flat angles C4'-P-C4' energy: -163.124 flat angles P-C4'-P energy: -116.570 tors. eta vs tors. theta energy: -212.220 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2392.205018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.205018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.503129 (E_RNA) where: Base-Base interactions energy: -1661.398 where: short stacking energy: -713.649 Base-Backbone interact. energy: 7.302 local terms energy: -756.407385 where: bonds (distance) C4'-P energy: -149.127 bonds (distance) P-C4' energy: -131.203 flat angles C4'-P-C4' energy: -168.060 flat angles P-C4'-P energy: -104.493 tors. eta vs tors. theta energy: -203.524 Dist. restrs. and SS energy: 18.298 (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: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2298.884816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.884816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.383980 (E_RNA) where: Base-Base interactions energy: -1583.801 where: short stacking energy: -639.035 Base-Backbone interact. energy: 0.317 local terms energy: -724.900280 where: bonds (distance) C4'-P energy: -137.946 bonds (distance) P-C4' energy: -142.471 flat angles C4'-P-C4' energy: -149.695 flat angles P-C4'-P energy: -99.762 tors. eta vs tors. theta energy: -195.027 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -2242.161104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.161104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.167572 (E_RNA) where: Base-Base interactions energy: -1538.383 where: short stacking energy: -654.741 Base-Backbone interact. energy: 2.550 local terms energy: -725.334394 where: bonds (distance) C4'-P energy: -144.374 bonds (distance) P-C4' energy: -145.583 flat angles C4'-P-C4' energy: -146.892 flat angles P-C4'-P energy: -100.454 tors. eta vs tors. theta energy: -188.031 Dist. restrs. and SS energy: 19.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1993.580478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.580478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.766903 (E_RNA) where: Base-Base interactions energy: -1380.933 where: short stacking energy: -546.103 Base-Backbone interact. energy: -5.769 local terms energy: -611.065374 where: bonds (distance) C4'-P energy: -109.458 bonds (distance) P-C4' energy: -124.427 flat angles C4'-P-C4' energy: -151.720 flat angles P-C4'-P energy: -83.514 tors. eta vs tors. theta energy: -141.947 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1882.541523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.541523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.738736 (E_RNA) where: Base-Base interactions energy: -1294.478 where: short stacking energy: -540.338 Base-Backbone interact. energy: -2.209 local terms energy: -590.050874 where: bonds (distance) C4'-P energy: -140.946 bonds (distance) P-C4' energy: -108.489 flat angles C4'-P-C4' energy: -140.180 flat angles P-C4'-P energy: -64.590 tors. eta vs tors. theta energy: -135.845 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1739.644772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.644772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.373734 (E_RNA) where: Base-Base interactions energy: -1224.654 where: short stacking energy: -526.847 Base-Backbone interact. energy: 0.264 local terms energy: -532.983832 where: bonds (distance) C4'-P energy: -100.392 bonds (distance) P-C4' energy: -120.806 flat angles C4'-P-C4' energy: -128.220 flat angles P-C4'-P energy: -67.122 tors. eta vs tors. theta energy: -116.443 Dist. restrs. and SS energy: 17.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1647.677434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.677434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.975044 (E_RNA) where: Base-Base interactions energy: -1152.257 where: short stacking energy: -441.523 Base-Backbone interact. energy: 2.321 local terms energy: -517.039603 where: bonds (distance) C4'-P energy: -100.871 bonds (distance) P-C4' energy: -135.436 flat angles C4'-P-C4' energy: -109.285 flat angles P-C4'-P energy: -61.071 tors. eta vs tors. theta energy: -110.377 Dist. restrs. and SS energy: 19.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2719.729908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.729908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.494446 (E_RNA) where: Base-Base interactions energy: -1861.599 where: short stacking energy: -815.086 Base-Backbone interact. energy: 0.394 local terms energy: -860.289334 where: bonds (distance) C4'-P energy: -150.148 bonds (distance) P-C4' energy: -160.083 flat angles C4'-P-C4' energy: -174.293 flat angles P-C4'-P energy: -122.622 tors. eta vs tors. theta energy: -253.144 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2614.153900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.153900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.754286 (E_RNA) where: Base-Base interactions energy: -1794.482 where: short stacking energy: -775.565 Base-Backbone interact. energy: -1.585 local terms energy: -822.687876 where: bonds (distance) C4'-P energy: -159.950 bonds (distance) P-C4' energy: -150.654 flat angles C4'-P-C4' energy: -178.249 flat angles P-C4'-P energy: -110.209 tors. eta vs tors. theta energy: -223.626 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2521.330781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.330781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.366654 (E_RNA) where: Base-Base interactions energy: -1750.202 where: short stacking energy: -715.275 Base-Backbone interact. energy: -0.016 local terms energy: -776.148666 where: bonds (distance) C4'-P energy: -147.908 bonds (distance) P-C4' energy: -151.933 flat angles C4'-P-C4' energy: -150.052 flat angles P-C4'-P energy: -118.679 tors. eta vs tors. theta energy: -207.576 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2378.152752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.152752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.698943 (E_RNA) where: Base-Base interactions energy: -1660.663 where: short stacking energy: -685.092 Base-Backbone interact. energy: -4.201 local terms energy: -723.834519 where: bonds (distance) C4'-P energy: -129.400 bonds (distance) P-C4' energy: -141.857 flat angles C4'-P-C4' energy: -157.234 flat angles P-C4'-P energy: -100.036 tors. eta vs tors. theta energy: -195.308 Dist. restrs. and SS energy: 10.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -2331.088791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.088791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.065842 (E_RNA) where: Base-Base interactions energy: -1569.816 where: short stacking energy: -677.294 Base-Backbone interact. energy: -1.753 local terms energy: -768.496762 where: bonds (distance) C4'-P energy: -138.379 bonds (distance) P-C4' energy: -157.366 flat angles C4'-P-C4' energy: -169.880 flat angles P-C4'-P energy: -108.838 tors. eta vs tors. theta energy: -194.035 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -2190.683418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.683418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.169975 (E_RNA) where: Base-Base interactions energy: -1529.866 where: short stacking energy: -641.858 Base-Backbone interact. energy: -1.758 local terms energy: -673.546284 where: bonds (distance) C4'-P energy: -131.328 bonds (distance) P-C4' energy: -129.794 flat angles C4'-P-C4' energy: -142.661 flat angles P-C4'-P energy: -95.532 tors. eta vs tors. theta energy: -174.231 Dist. restrs. and SS energy: 14.487 (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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1971.424350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.424350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.401210 (E_RNA) where: Base-Base interactions energy: -1340.689 where: short stacking energy: -503.902 Base-Backbone interact. energy: -2.150 local terms energy: -634.562542 where: bonds (distance) C4'-P energy: -123.901 bonds (distance) P-C4' energy: -138.599 flat angles C4'-P-C4' energy: -148.808 flat angles P-C4'-P energy: -83.541 tors. eta vs tors. theta energy: -139.714 Dist. restrs. and SS energy: 5.977 (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: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1934.305008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.305008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.098898 (E_RNA) where: Base-Base interactions energy: -1327.540 where: short stacking energy: -540.033 Base-Backbone interact. energy: 1.310 local terms energy: -610.868930 where: bonds (distance) C4'-P energy: -120.970 bonds (distance) P-C4' energy: -141.471 flat angles C4'-P-C4' energy: -126.190 flat angles P-C4'-P energy: -86.324 tors. eta vs tors. theta energy: -135.914 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: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1817.299648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.299648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.009206 (E_RNA) where: Base-Base interactions energy: -1234.389 where: short stacking energy: -509.132 Base-Backbone interact. energy: -0.362 local terms energy: -598.258101 where: bonds (distance) C4'-P energy: -99.299 bonds (distance) P-C4' energy: -137.762 flat angles C4'-P-C4' energy: -131.070 flat angles P-C4'-P energy: -94.259 tors. eta vs tors. theta energy: -135.868 Dist. restrs. and SS energy: 15.710 (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: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1701.060247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.060247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.991415 (E_RNA) where: Base-Base interactions energy: -1142.183 where: short stacking energy: -468.114 Base-Backbone interact. energy: -1.214 local terms energy: -579.594545 where: bonds (distance) C4'-P energy: -125.101 bonds (distance) P-C4' energy: -123.829 flat angles C4'-P-C4' energy: -135.331 flat angles P-C4'-P energy: -78.229 tors. eta vs tors. theta energy: -117.105 Dist. restrs. and SS energy: 21.931 (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: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2707.723646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.723646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.994457 (E_RNA) where: Base-Base interactions energy: -1846.396 where: short stacking energy: -774.356 Base-Backbone interact. energy: -2.732 local terms energy: -860.865959 where: bonds (distance) C4'-P energy: -150.963 bonds (distance) P-C4' energy: -156.011 flat angles C4'-P-C4' energy: -182.812 flat angles P-C4'-P energy: -133.636 tors. eta vs tors. theta energy: -237.444 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2630.064218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.064218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.220908 (E_RNA) where: Base-Base interactions energy: -1814.522 where: short stacking energy: -764.234 Base-Backbone interact. energy: -2.082 local terms energy: -818.617628 where: bonds (distance) C4'-P energy: -151.210 bonds (distance) P-C4' energy: -140.505 flat angles C4'-P-C4' energy: -177.540 flat angles P-C4'-P energy: -118.145 tors. eta vs tors. theta energy: -231.218 Dist. restrs. and SS energy: 5.157 (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: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2499.037809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.037809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.771058 (E_RNA) where: Base-Base interactions energy: -1719.713 where: short stacking energy: -728.333 Base-Backbone interact. energy: 5.828 local terms energy: -788.886494 where: bonds (distance) C4'-P energy: -149.546 bonds (distance) P-C4' energy: -154.275 flat angles C4'-P-C4' energy: -158.901 flat angles P-C4'-P energy: -109.654 tors. eta vs tors. theta energy: -216.511 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2396.686221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.686221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.283652 (E_RNA) where: Base-Base interactions energy: -1629.946 where: short stacking energy: -699.065 Base-Backbone interact. energy: 3.377 local terms energy: -777.715165 where: bonds (distance) C4'-P energy: -142.372 bonds (distance) P-C4' energy: -134.630 flat angles C4'-P-C4' energy: -173.539 flat angles P-C4'-P energy: -111.968 tors. eta vs tors. theta energy: -215.207 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2321.522592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.522592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.527468 (E_RNA) where: Base-Base interactions energy: -1587.920 where: short stacking energy: -654.047 Base-Backbone interact. energy: -5.491 local terms energy: -740.116377 where: bonds (distance) C4'-P energy: -131.416 bonds (distance) P-C4' energy: -144.480 flat angles C4'-P-C4' energy: -162.710 flat angles P-C4'-P energy: -103.741 tors. eta vs tors. theta energy: -197.768 Dist. restrs. and SS energy: 12.005 (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: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -2198.500511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.500511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.057007 (E_RNA) where: Base-Base interactions energy: -1486.758 where: short stacking energy: -599.019 Base-Backbone interact. energy: -2.704 local terms energy: -723.595131 where: bonds (distance) C4'-P energy: -142.819 bonds (distance) P-C4' energy: -137.059 flat angles C4'-P-C4' energy: -162.766 flat angles P-C4'-P energy: -108.583 tors. eta vs tors. theta energy: -172.368 Dist. restrs. and SS energy: 14.556 (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: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1984.551786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.551786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.301374 (E_RNA) where: Base-Base interactions energy: -1357.869 where: short stacking energy: -547.120 Base-Backbone interact. energy: 5.175 local terms energy: -635.606847 where: bonds (distance) C4'-P energy: -128.505 bonds (distance) P-C4' energy: -127.118 flat angles C4'-P-C4' energy: -143.553 flat angles P-C4'-P energy: -91.837 tors. eta vs tors. theta energy: -144.594 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: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -2059.267518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.267518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.351591 (E_RNA) where: Base-Base interactions energy: -1412.930 where: short stacking energy: -602.648 Base-Backbone interact. energy: 5.126 local terms energy: -657.547208 where: bonds (distance) C4'-P energy: -123.255 bonds (distance) P-C4' energy: -112.558 flat angles C4'-P-C4' energy: -146.657 flat angles P-C4'-P energy: -99.833 tors. eta vs tors. theta energy: -175.244 Dist. restrs. and SS energy: 6.084 (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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1774.574062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.574062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.340277 (E_RNA) where: Base-Base interactions energy: -1189.256 where: short stacking energy: -471.948 Base-Backbone interact. energy: -1.281 local terms energy: -597.803810 where: bonds (distance) C4'-P energy: -110.826 bonds (distance) P-C4' energy: -132.843 flat angles C4'-P-C4' energy: -153.700 flat angles P-C4'-P energy: -87.874 tors. eta vs tors. theta energy: -112.562 Dist. restrs. and SS energy: 13.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1669.933581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.933581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.432280 (E_RNA) where: Base-Base interactions energy: -1121.386 where: short stacking energy: -483.292 Base-Backbone interact. energy: -0.041 local terms energy: -570.005374 where: bonds (distance) C4'-P energy: -132.734 bonds (distance) P-C4' energy: -117.267 flat angles C4'-P-C4' energy: -116.578 flat angles P-C4'-P energy: -83.015 tors. eta vs tors. theta energy: -120.411 Dist. restrs. and SS energy: 21.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2686.314341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.314341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.477238 (E_RNA) where: Base-Base interactions energy: -1834.083 where: short stacking energy: -800.374 Base-Backbone interact. energy: -0.472 local terms energy: -854.922954 where: bonds (distance) C4'-P energy: -156.996 bonds (distance) P-C4' energy: -147.096 flat angles C4'-P-C4' energy: -178.635 flat angles P-C4'-P energy: -126.844 tors. eta vs tors. theta energy: -245.352 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2596.155442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.155442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.621222 (E_RNA) where: Base-Base interactions energy: -1775.800 where: short stacking energy: -734.038 Base-Backbone interact. energy: 1.538 local terms energy: -827.359834 where: bonds (distance) C4'-P energy: -162.248 bonds (distance) P-C4' energy: -147.828 flat angles C4'-P-C4' energy: -179.215 flat angles P-C4'-P energy: -118.135 tors. eta vs tors. theta energy: -219.935 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2492.197143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.197143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.382005 (E_RNA) where: Base-Base interactions energy: -1717.653 where: short stacking energy: -747.823 Base-Backbone interact. energy: -2.398 local terms energy: -780.330834 where: bonds (distance) C4'-P energy: -135.048 bonds (distance) P-C4' energy: -146.061 flat angles C4'-P-C4' energy: -167.253 flat angles P-C4'-P energy: -107.648 tors. eta vs tors. theta energy: -224.320 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2423.108044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.108044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.247355 (E_RNA) where: Base-Base interactions energy: -1651.367 where: short stacking energy: -719.546 Base-Backbone interact. energy: -3.202 local terms energy: -776.678121 where: bonds (distance) C4'-P energy: -136.474 bonds (distance) P-C4' energy: -141.206 flat angles C4'-P-C4' energy: -166.345 flat angles P-C4'-P energy: -125.852 tors. eta vs tors. theta energy: -206.801 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -2318.884919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.884919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.482444 (E_RNA) where: Base-Base interactions energy: -1607.019 where: short stacking energy: -652.363 Base-Backbone interact. energy: -1.471 local terms energy: -721.992950 where: bonds (distance) C4'-P energy: -146.589 bonds (distance) P-C4' energy: -149.444 flat angles C4'-P-C4' energy: -137.744 flat angles P-C4'-P energy: -94.144 tors. eta vs tors. theta energy: -194.073 Dist. restrs. and SS energy: 11.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -2203.218768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.218768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.269040 (E_RNA) where: Base-Base interactions energy: -1514.351 where: short stacking energy: -631.236 Base-Backbone interact. energy: -0.735 local terms energy: -703.183125 where: bonds (distance) C4'-P energy: -130.605 bonds (distance) P-C4' energy: -141.957 flat angles C4'-P-C4' energy: -161.704 flat angles P-C4'-P energy: -86.742 tors. eta vs tors. theta energy: -182.175 Dist. restrs. and SS energy: 15.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -2045.412637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.412637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.111276 (E_RNA) where: Base-Base interactions energy: -1356.876 where: short stacking energy: -558.115 Base-Backbone interact. energy: 0.585 local terms energy: -692.820574 where: bonds (distance) C4'-P energy: -133.926 bonds (distance) P-C4' energy: -146.617 flat angles C4'-P-C4' energy: -142.673 flat angles P-C4'-P energy: -116.408 tors. eta vs tors. theta energy: -153.196 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1886.632487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.632487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.596795 (E_RNA) where: Base-Base interactions energy: -1311.741 where: short stacking energy: -499.338 Base-Backbone interact. energy: -3.403 local terms energy: -592.453176 where: bonds (distance) C4'-P energy: -116.770 bonds (distance) P-C4' energy: -118.650 flat angles C4'-P-C4' energy: -139.216 flat angles P-C4'-P energy: -89.066 tors. eta vs tors. theta energy: -128.752 Dist. restrs. and SS energy: 20.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1805.523362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.523362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.546396 (E_RNA) where: Base-Base interactions energy: -1251.597 where: short stacking energy: -489.712 Base-Backbone interact. energy: -0.427 local terms energy: -567.521764 where: bonds (distance) C4'-P energy: -132.613 bonds (distance) P-C4' energy: -122.951 flat angles C4'-P-C4' energy: -128.465 flat angles P-C4'-P energy: -70.565 tors. eta vs tors. theta energy: -112.928 Dist. restrs. and SS energy: 14.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1662.128847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.128847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.135821 (E_RNA) where: Base-Base interactions energy: -1124.208 where: short stacking energy: -476.668 Base-Backbone interact. energy: -1.260 local terms energy: -556.667023 where: bonds (distance) C4'-P energy: -124.299 bonds (distance) P-C4' energy: -110.870 flat angles C4'-P-C4' energy: -135.015 flat angles P-C4'-P energy: -72.110 tors. eta vs tors. theta energy: -114.372 Dist. restrs. and SS energy: 20.007 (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: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2695.339065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.339065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.957637 (E_RNA) where: Base-Base interactions energy: -1853.256 where: short stacking energy: -803.140 Base-Backbone interact. energy: 2.872 local terms energy: -847.573584 where: bonds (distance) C4'-P energy: -165.739 bonds (distance) P-C4' energy: -150.290 flat angles C4'-P-C4' energy: -176.528 flat angles P-C4'-P energy: -124.195 tors. eta vs tors. theta energy: -230.821 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: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2599.068817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.068817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.679165 (E_RNA) where: Base-Base interactions energy: -1818.840 where: short stacking energy: -745.118 Base-Backbone interact. energy: -5.433 local terms energy: -780.406245 where: bonds (distance) C4'-P energy: -148.355 bonds (distance) P-C4' energy: -148.200 flat angles C4'-P-C4' energy: -161.218 flat angles P-C4'-P energy: -107.047 tors. eta vs tors. theta energy: -215.585 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2520.444394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.444394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.122871 (E_RNA) where: Base-Base interactions energy: -1729.688 where: short stacking energy: -747.092 Base-Backbone interact. energy: -2.221 local terms energy: -795.213320 where: bonds (distance) C4'-P energy: -154.075 bonds (distance) P-C4' energy: -157.570 flat angles C4'-P-C4' energy: -163.120 flat angles P-C4'-P energy: -101.273 tors. eta vs tors. theta energy: -219.176 Dist. restrs. and SS energy: 6.678 (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: 85 Temperature: 1.050000 Total energy: -2376.017385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.017385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.801856 (E_RNA) where: Base-Base interactions energy: -1640.074 where: short stacking energy: -708.953 Base-Backbone interact. energy: 0.323 local terms energy: -742.050714 where: bonds (distance) C4'-P energy: -144.057 bonds (distance) P-C4' energy: -150.895 flat angles C4'-P-C4' energy: -154.717 flat angles P-C4'-P energy: -92.646 tors. eta vs tors. theta energy: -199.736 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -2286.270841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.270841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.570676 (E_RNA) where: Base-Base interactions energy: -1588.111 where: short stacking energy: -653.190 Base-Backbone interact. energy: 1.058 local terms energy: -718.517786 where: bonds (distance) C4'-P energy: -138.545 bonds (distance) P-C4' energy: -148.576 flat angles C4'-P-C4' energy: -148.442 flat angles P-C4'-P energy: -92.595 tors. eta vs tors. theta energy: -190.360 Dist. restrs. and SS energy: 19.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2207.507600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.507600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.764106 (E_RNA) where: Base-Base interactions energy: -1536.615 where: short stacking energy: -656.543 Base-Backbone interact. energy: -1.414 local terms energy: -680.734685 where: bonds (distance) C4'-P energy: -132.968 bonds (distance) P-C4' energy: -131.212 flat angles C4'-P-C4' energy: -147.856 flat angles P-C4'-P energy: -86.360 tors. eta vs tors. theta energy: -182.339 Dist. restrs. and SS energy: 11.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -2054.284615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.284615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.225464 (E_RNA) where: Base-Base interactions energy: -1405.640 where: short stacking energy: -582.464 Base-Backbone interact. energy: 0.377 local terms energy: -652.962659 where: bonds (distance) C4'-P energy: -125.937 bonds (distance) P-C4' energy: -140.166 flat angles C4'-P-C4' energy: -146.762 flat angles P-C4'-P energy: -88.320 tors. eta vs tors. theta energy: -151.778 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1897.295814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.295814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.623378 (E_RNA) where: Base-Base interactions energy: -1289.798 where: short stacking energy: -514.672 Base-Backbone interact. energy: -2.472 local terms energy: -619.353614 where: bonds (distance) C4'-P energy: -131.256 bonds (distance) P-C4' energy: -124.375 flat angles C4'-P-C4' energy: -127.202 flat angles P-C4'-P energy: -91.036 tors. eta vs tors. theta energy: -145.485 Dist. restrs. and SS energy: 14.328 (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: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1812.953135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.953135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.022432 (E_RNA) where: Base-Base interactions energy: -1275.479 where: short stacking energy: -540.221 Base-Backbone interact. energy: -2.658 local terms energy: -552.886157 where: bonds (distance) C4'-P energy: -91.230 bonds (distance) P-C4' energy: -120.133 flat angles C4'-P-C4' energy: -133.414 flat angles P-C4'-P energy: -81.712 tors. eta vs tors. theta energy: -126.397 Dist. restrs. and SS energy: 18.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1693.507122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.507122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.946966 (E_RNA) where: Base-Base interactions energy: -1165.602 where: short stacking energy: -475.696 Base-Backbone interact. energy: -2.507 local terms energy: -553.838077 where: bonds (distance) C4'-P energy: -120.401 bonds (distance) P-C4' energy: -118.483 flat angles C4'-P-C4' energy: -118.572 flat angles P-C4'-P energy: -76.226 tors. eta vs tors. theta energy: -120.155 Dist. restrs. and SS energy: 28.440 (S_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: 86 Temperature: 0.900000 Total energy: -2734.741991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.741991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.666733 (E_RNA) where: Base-Base interactions energy: -1860.438 where: short stacking energy: -822.237 Base-Backbone interact. energy: 1.978 local terms energy: -878.206673 where: bonds (distance) C4'-P energy: -156.340 bonds (distance) P-C4' energy: -167.284 flat angles C4'-P-C4' energy: -182.798 flat angles P-C4'-P energy: -130.397 tors. eta vs tors. theta energy: -241.388 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: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2615.936772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.936772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.065169 (E_RNA) where: Base-Base interactions energy: -1821.938 where: short stacking energy: -770.321 Base-Backbone interact. energy: -3.815 local terms energy: -795.312422 where: bonds (distance) C4'-P energy: -153.653 bonds (distance) P-C4' energy: -153.841 flat angles C4'-P-C4' energy: -173.544 flat angles P-C4'-P energy: -94.902 tors. eta vs tors. theta energy: -219.373 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2498.325428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.325428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.631191 (E_RNA) where: Base-Base interactions energy: -1727.747 where: short stacking energy: -746.045 Base-Backbone interact. energy: 2.197 local terms energy: -779.081012 where: bonds (distance) C4'-P energy: -151.782 bonds (distance) P-C4' energy: -139.781 flat angles C4'-P-C4' energy: -160.745 flat angles P-C4'-P energy: -106.995 tors. eta vs tors. theta energy: -219.778 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2391.415542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.415542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.445258 (E_RNA) where: Base-Base interactions energy: -1629.432 where: short stacking energy: -682.001 Base-Backbone interact. energy: -0.001 local terms energy: -766.012199 where: bonds (distance) C4'-P energy: -158.613 bonds (distance) P-C4' energy: -144.805 flat angles C4'-P-C4' energy: -170.994 flat angles P-C4'-P energy: -98.655 tors. eta vs tors. theta energy: -192.946 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -2326.886976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.886976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.210302 (E_RNA) where: Base-Base interactions energy: -1607.625 where: short stacking energy: -674.884 Base-Backbone interact. energy: -2.087 local terms energy: -728.498359 where: bonds (distance) C4'-P energy: -139.439 bonds (distance) P-C4' energy: -144.505 flat angles C4'-P-C4' energy: -149.241 flat angles P-C4'-P energy: -94.907 tors. eta vs tors. theta energy: -200.405 Dist. restrs. and SS energy: 11.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2207.270191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.270191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.179038 (E_RNA) where: Base-Base interactions energy: -1523.213 where: short stacking energy: -629.000 Base-Backbone interact. energy: -2.766 local terms energy: -692.199385 where: bonds (distance) C4'-P energy: -123.864 bonds (distance) P-C4' energy: -131.538 flat angles C4'-P-C4' energy: -154.657 flat angles P-C4'-P energy: -100.505 tors. eta vs tors. theta energy: -181.635 Dist. restrs. and SS energy: 10.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -2058.076199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.076199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.077349 (E_RNA) where: Base-Base interactions energy: -1424.721 where: short stacking energy: -589.515 Base-Backbone interact. energy: 1.367 local terms energy: -640.722518 where: bonds (distance) C4'-P energy: -131.781 bonds (distance) P-C4' energy: -144.735 flat angles C4'-P-C4' energy: -139.648 flat angles P-C4'-P energy: -72.684 tors. eta vs tors. theta energy: -151.874 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1914.962314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.962314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.315693 (E_RNA) where: Base-Base interactions energy: -1328.332 where: short stacking energy: -540.998 Base-Backbone interact. energy: 2.228 local terms energy: -597.211391 where: bonds (distance) C4'-P energy: -137.817 bonds (distance) P-C4' energy: -115.417 flat angles C4'-P-C4' energy: -137.005 flat angles P-C4'-P energy: -87.898 tors. eta vs tors. theta energy: -119.074 Dist. restrs. and SS energy: 8.353 (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: 86 Temperature: 1.300000 Total energy: -1767.700201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.700201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.517696 (E_RNA) where: Base-Base interactions energy: -1190.471 where: short stacking energy: -518.281 Base-Backbone interact. energy: 2.848 local terms energy: -592.895217 where: bonds (distance) C4'-P energy: -101.917 bonds (distance) P-C4' energy: -130.564 flat angles C4'-P-C4' energy: -137.922 flat angles P-C4'-P energy: -83.642 tors. eta vs tors. theta energy: -138.851 Dist. restrs. and SS energy: 12.817 (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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1695.573685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.573685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.179315 (E_RNA) where: Base-Base interactions energy: -1157.393 where: short stacking energy: -463.228 Base-Backbone interact. energy: -0.056 local terms energy: -552.730652 where: bonds (distance) C4'-P energy: -98.549 bonds (distance) P-C4' energy: -126.895 flat angles C4'-P-C4' energy: -141.920 flat angles P-C4'-P energy: -74.438 tors. eta vs tors. theta energy: -110.929 Dist. restrs. and SS energy: 14.606 (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: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2685.465608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.465608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.747130 (E_RNA) where: Base-Base interactions energy: -1860.752 where: short stacking energy: -805.418 Base-Backbone interact. energy: 6.310 local terms energy: -832.305473 where: bonds (distance) C4'-P energy: -150.919 bonds (distance) P-C4' energy: -161.455 flat angles C4'-P-C4' energy: -168.205 flat angles P-C4'-P energy: -114.983 tors. eta vs tors. theta energy: -236.743 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2597.159785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.159785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.127588 (E_RNA) where: Base-Base interactions energy: -1792.655 where: short stacking energy: -755.647 Base-Backbone interact. energy: 2.380 local terms energy: -811.853180 where: bonds (distance) C4'-P energy: -141.026 bonds (distance) P-C4' energy: -155.177 flat angles C4'-P-C4' energy: -186.873 flat angles P-C4'-P energy: -105.806 tors. eta vs tors. theta energy: -222.971 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2533.075154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.075154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.726864 (E_RNA) where: Base-Base interactions energy: -1734.951 where: short stacking energy: -733.385 Base-Backbone interact. energy: -3.812 local terms energy: -800.963692 where: bonds (distance) C4'-P energy: -148.747 bonds (distance) P-C4' energy: -148.055 flat angles C4'-P-C4' energy: -181.138 flat angles P-C4'-P energy: -105.444 tors. eta vs tors. theta energy: -217.579 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2383.873428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.873428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.496026 (E_RNA) where: Base-Base interactions energy: -1639.180 where: short stacking energy: -671.150 Base-Backbone interact. energy: -0.700 local terms energy: -749.615974 where: bonds (distance) C4'-P energy: -146.352 bonds (distance) P-C4' energy: -143.748 flat angles C4'-P-C4' energy: -164.219 flat angles P-C4'-P energy: -92.098 tors. eta vs tors. theta energy: -203.200 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -2298.613996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.613996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.527672 (E_RNA) where: Base-Base interactions energy: -1571.302 where: short stacking energy: -644.285 Base-Backbone interact. energy: 0.848 local terms energy: -744.073355 where: bonds (distance) C4'-P energy: -146.041 bonds (distance) P-C4' energy: -142.437 flat angles C4'-P-C4' energy: -150.556 flat angles P-C4'-P energy: -109.926 tors. eta vs tors. theta energy: -195.113 Dist. restrs. and SS energy: 15.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2198.290943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.290943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.495541 (E_RNA) where: Base-Base interactions energy: -1520.733 where: short stacking energy: -610.471 Base-Backbone interact. energy: -2.879 local terms energy: -690.883218 where: bonds (distance) C4'-P energy: -127.759 bonds (distance) P-C4' energy: -143.419 flat angles C4'-P-C4' energy: -141.576 flat angles P-C4'-P energy: -95.550 tors. eta vs tors. theta energy: -182.580 Dist. restrs. and SS energy: 16.205 (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: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -2107.164080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.164080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.270025 (E_RNA) where: Base-Base interactions energy: -1429.197 where: short stacking energy: -578.752 Base-Backbone interact. energy: -2.746 local terms energy: -678.327544 where: bonds (distance) C4'-P energy: -132.867 bonds (distance) P-C4' energy: -134.284 flat angles C4'-P-C4' energy: -144.291 flat angles P-C4'-P energy: -103.623 tors. eta vs tors. theta energy: -163.261 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1873.329414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.329414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.716144 (E_RNA) where: Base-Base interactions energy: -1299.800 where: short stacking energy: -506.860 Base-Backbone interact. energy: 8.983 local terms energy: -592.898865 where: bonds (distance) C4'-P energy: -131.069 bonds (distance) P-C4' energy: -129.768 flat angles C4'-P-C4' energy: -125.630 flat angles P-C4'-P energy: -82.387 tors. eta vs tors. theta energy: -124.044 Dist. restrs. and SS energy: 10.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1795.250688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.250688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.415773 (E_RNA) where: Base-Base interactions energy: -1253.193 where: short stacking energy: -493.005 Base-Backbone interact. energy: 1.296 local terms energy: -552.518913 where: bonds (distance) C4'-P energy: -100.116 bonds (distance) P-C4' energy: -132.385 flat angles C4'-P-C4' energy: -116.072 flat angles P-C4'-P energy: -85.028 tors. eta vs tors. theta energy: -118.917 Dist. restrs. and SS energy: 9.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1687.974057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.974057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.969013 (E_RNA) where: Base-Base interactions energy: -1158.395 where: short stacking energy: -481.215 Base-Backbone interact. energy: 4.566 local terms energy: -559.140285 where: bonds (distance) C4'-P energy: -127.889 bonds (distance) P-C4' energy: -133.371 flat angles C4'-P-C4' energy: -119.632 flat angles P-C4'-P energy: -76.558 tors. eta vs tors. theta energy: -101.690 Dist. restrs. and SS energy: 24.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2677.145086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.145086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.967373 (E_RNA) where: Base-Base interactions energy: -1818.576 where: short stacking energy: -771.685 Base-Backbone interact. energy: 1.648 local terms energy: -861.039431 where: bonds (distance) C4'-P energy: -167.799 bonds (distance) P-C4' energy: -157.367 flat angles C4'-P-C4' energy: -172.028 flat angles P-C4'-P energy: -125.898 tors. eta vs tors. theta energy: -237.948 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2597.091146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.091146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.832096 (E_RNA) where: Base-Base interactions energy: -1820.414 where: short stacking energy: -752.578 Base-Backbone interact. energy: -2.216 local terms energy: -780.202773 where: bonds (distance) C4'-P energy: -133.408 bonds (distance) P-C4' energy: -161.890 flat angles C4'-P-C4' energy: -157.463 flat angles P-C4'-P energy: -103.433 tors. eta vs tors. theta energy: -224.009 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2531.180420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.180420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.008987 (E_RNA) where: Base-Base interactions energy: -1712.404 where: short stacking energy: -748.518 Base-Backbone interact. energy: 0.467 local terms energy: -827.071835 where: bonds (distance) C4'-P energy: -150.449 bonds (distance) P-C4' energy: -138.013 flat angles C4'-P-C4' energy: -181.685 flat angles P-C4'-P energy: -118.896 tors. eta vs tors. theta energy: -238.029 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: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2339.027390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.027390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.577302 (E_RNA) where: Base-Base interactions energy: -1617.922 where: short stacking energy: -695.611 Base-Backbone interact. energy: -0.802 local terms energy: -729.852811 where: bonds (distance) C4'-P energy: -127.236 bonds (distance) P-C4' energy: -133.543 flat angles C4'-P-C4' energy: -165.451 flat angles P-C4'-P energy: -101.744 tors. eta vs tors. theta energy: -201.879 Dist. restrs. and SS energy: 9.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2303.135226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.135226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.719217 (E_RNA) where: Base-Base interactions energy: -1600.340 where: short stacking energy: -650.264 Base-Backbone interact. energy: 0.666 local terms energy: -717.044639 where: bonds (distance) C4'-P energy: -137.494 bonds (distance) P-C4' energy: -144.156 flat angles C4'-P-C4' energy: -153.485 flat angles P-C4'-P energy: -92.680 tors. eta vs tors. theta energy: -189.230 Dist. restrs. and SS energy: 13.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -2163.221218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.221218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.506218 (E_RNA) where: Base-Base interactions energy: -1488.024 where: short stacking energy: -597.738 Base-Backbone interact. energy: -4.713 local terms energy: -684.769429 where: bonds (distance) C4'-P energy: -134.190 bonds (distance) P-C4' energy: -128.302 flat angles C4'-P-C4' energy: -162.581 flat angles P-C4'-P energy: -83.520 tors. eta vs tors. theta energy: -176.176 Dist. restrs. and SS energy: 14.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -2037.003165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.003165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.973589 (E_RNA) where: Base-Base interactions energy: -1366.313 where: short stacking energy: -560.735 Base-Backbone interact. energy: -1.490 local terms energy: -673.171374 where: bonds (distance) C4'-P energy: -125.279 bonds (distance) P-C4' energy: -155.798 flat angles C4'-P-C4' energy: -137.050 flat angles P-C4'-P energy: -98.608 tors. eta vs tors. theta energy: -156.436 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1920.625253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.625253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.519445 (E_RNA) where: Base-Base interactions energy: -1308.861 where: short stacking energy: -525.208 Base-Backbone interact. energy: 10.137 local terms energy: -629.796081 where: bonds (distance) C4'-P energy: -132.431 bonds (distance) P-C4' energy: -137.375 flat angles C4'-P-C4' energy: -140.814 flat angles P-C4'-P energy: -88.714 tors. eta vs tors. theta energy: -130.461 Dist. restrs. and SS energy: 7.894 (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: 88 Temperature: 1.300000 Total energy: -1879.052652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.052652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.402454 (E_RNA) where: Base-Base interactions energy: -1264.391 where: short stacking energy: -515.130 Base-Backbone interact. energy: 2.670 local terms energy: -629.681303 where: bonds (distance) C4'-P energy: -129.463 bonds (distance) P-C4' energy: -135.851 flat angles C4'-P-C4' energy: -145.393 flat angles P-C4'-P energy: -90.480 tors. eta vs tors. theta energy: -128.494 Dist. restrs. and SS energy: 12.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1657.867154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.867154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.060189 (E_RNA) where: Base-Base interactions energy: -1126.847 where: short stacking energy: -440.972 Base-Backbone interact. energy: 4.315 local terms energy: -548.528100 where: bonds (distance) C4'-P energy: -114.331 bonds (distance) P-C4' energy: -110.452 flat angles C4'-P-C4' energy: -141.821 flat angles P-C4'-P energy: -82.642 tors. eta vs tors. theta energy: -99.283 Dist. restrs. and SS energy: 13.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2700.927879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.927879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.488232 (E_RNA) where: Base-Base interactions energy: -1827.142 where: short stacking energy: -805.256 Base-Backbone interact. energy: -2.256 local terms energy: -873.089549 where: bonds (distance) C4'-P energy: -151.629 bonds (distance) P-C4' energy: -175.888 flat angles C4'-P-C4' energy: -174.143 flat angles P-C4'-P energy: -128.609 tors. eta vs tors. theta energy: -242.820 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: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2607.500209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.500209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.900063 (E_RNA) where: Base-Base interactions energy: -1806.196 where: short stacking energy: -781.171 Base-Backbone interact. energy: -3.575 local terms energy: -804.129059 where: bonds (distance) C4'-P energy: -149.483 bonds (distance) P-C4' energy: -146.243 flat angles C4'-P-C4' energy: -169.762 flat angles P-C4'-P energy: -118.723 tors. eta vs tors. theta energy: -219.919 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2566.185906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.185906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.904241 (E_RNA) where: Base-Base interactions energy: -1772.689 where: short stacking energy: -761.798 Base-Backbone interact. energy: -3.944 local terms energy: -792.271315 where: bonds (distance) C4'-P energy: -129.988 bonds (distance) P-C4' energy: -141.782 flat angles C4'-P-C4' energy: -175.133 flat angles P-C4'-P energy: -116.751 tors. eta vs tors. theta energy: -228.617 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2339.036002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.036002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.198237 (E_RNA) where: Base-Base interactions energy: -1611.798 where: short stacking energy: -655.842 Base-Backbone interact. energy: -4.599 local terms energy: -733.801047 where: bonds (distance) C4'-P energy: -139.434 bonds (distance) P-C4' energy: -143.074 flat angles C4'-P-C4' energy: -166.451 flat angles P-C4'-P energy: -101.478 tors. eta vs tors. theta energy: -183.363 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: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2294.259019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.259019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.055616 (E_RNA) where: Base-Base interactions energy: -1568.229 where: short stacking energy: -658.809 Base-Backbone interact. energy: -1.878 local terms energy: -731.949471 where: bonds (distance) C4'-P energy: -145.523 bonds (distance) P-C4' energy: -133.293 flat angles C4'-P-C4' energy: -156.664 flat angles P-C4'-P energy: -106.508 tors. eta vs tors. theta energy: -189.961 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -2089.530034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.530034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.147999 (E_RNA) where: Base-Base interactions energy: -1439.393 where: short stacking energy: -598.901 Base-Backbone interact. energy: -3.869 local terms energy: -650.886455 where: bonds (distance) C4'-P energy: -133.835 bonds (distance) P-C4' energy: -127.568 flat angles C4'-P-C4' energy: -145.615 flat angles P-C4'-P energy: -91.174 tors. eta vs tors. theta energy: -152.694 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -2085.060251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.060251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.343897 (E_RNA) where: Base-Base interactions energy: -1422.061 where: short stacking energy: -571.121 Base-Backbone interact. energy: 0.742 local terms energy: -673.024530 where: bonds (distance) C4'-P energy: -128.871 bonds (distance) P-C4' energy: -137.413 flat angles C4'-P-C4' energy: -147.224 flat angles P-C4'-P energy: -109.542 tors. eta vs tors. theta energy: -149.975 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1930.320106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.320106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.277458 (E_RNA) where: Base-Base interactions energy: -1363.406 where: short stacking energy: -559.711 Base-Backbone interact. energy: 2.284 local terms energy: -578.155032 where: bonds (distance) C4'-P energy: -99.487 bonds (distance) P-C4' energy: -128.683 flat angles C4'-P-C4' energy: -139.176 flat angles P-C4'-P energy: -80.046 tors. eta vs tors. theta energy: -130.762 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1813.519999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.519999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.081464 (E_RNA) where: Base-Base interactions energy: -1252.970 where: short stacking energy: -528.708 Base-Backbone interact. energy: 0.103 local terms energy: -569.214469 where: bonds (distance) C4'-P energy: -119.130 bonds (distance) P-C4' energy: -115.699 flat angles C4'-P-C4' energy: -135.420 flat angles P-C4'-P energy: -73.629 tors. eta vs tors. theta energy: -125.336 Dist. restrs. and SS energy: 8.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1698.099141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.099141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.851407 (E_RNA) where: Base-Base interactions energy: -1171.672 where: short stacking energy: -473.934 Base-Backbone interact. energy: 5.640 local terms energy: -546.820066 where: bonds (distance) C4'-P energy: -117.293 bonds (distance) P-C4' energy: -115.670 flat angles C4'-P-C4' energy: -139.180 flat angles P-C4'-P energy: -52.645 tors. eta vs tors. theta energy: -122.031 Dist. restrs. and SS energy: 14.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2706.923465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.923465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.623989 (E_RNA) where: Base-Base interactions energy: -1827.309 where: short stacking energy: -790.533 Base-Backbone interact. energy: -4.526 local terms energy: -877.789134 where: bonds (distance) C4'-P energy: -165.186 bonds (distance) P-C4' energy: -158.414 flat angles C4'-P-C4' energy: -184.730 flat angles P-C4'-P energy: -118.047 tors. eta vs tors. theta energy: -251.412 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2576.874047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.874047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.408252 (E_RNA) where: Base-Base interactions energy: -1766.289 where: short stacking energy: -735.489 Base-Backbone interact. energy: -1.870 local terms energy: -812.249228 where: bonds (distance) C4'-P energy: -154.910 bonds (distance) P-C4' energy: -135.274 flat angles C4'-P-C4' energy: -177.868 flat angles P-C4'-P energy: -129.879 tors. eta vs tors. theta energy: -214.318 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2528.425454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.425454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.649754 (E_RNA) where: Base-Base interactions energy: -1739.971 where: short stacking energy: -713.311 Base-Backbone interact. energy: -1.809 local terms energy: -789.870251 where: bonds (distance) C4'-P energy: -155.553 bonds (distance) P-C4' energy: -144.608 flat angles C4'-P-C4' energy: -168.652 flat angles P-C4'-P energy: -112.304 tors. eta vs tors. theta energy: -208.753 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: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2348.908144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.908144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.048445 (E_RNA) where: Base-Base interactions energy: -1625.820 where: short stacking energy: -681.445 Base-Backbone interact. energy: -5.861 local terms energy: -735.366703 where: bonds (distance) C4'-P energy: -143.079 bonds (distance) P-C4' energy: -158.100 flat angles C4'-P-C4' energy: -160.814 flat angles P-C4'-P energy: -84.623 tors. eta vs tors. theta energy: -188.751 Dist. restrs. and SS energy: 18.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2300.209787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.209787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.596880 (E_RNA) where: Base-Base interactions energy: -1555.658 where: short stacking energy: -648.869 Base-Backbone interact. energy: -3.139 local terms energy: -755.799284 where: bonds (distance) C4'-P energy: -137.835 bonds (distance) P-C4' energy: -145.749 flat angles C4'-P-C4' energy: -168.421 flat angles P-C4'-P energy: -105.473 tors. eta vs tors. theta energy: -198.322 Dist. restrs. and SS energy: 14.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2133.060849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.060849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.514013 (E_RNA) where: Base-Base interactions energy: -1484.929 where: short stacking energy: -592.237 Base-Backbone interact. energy: 4.704 local terms energy: -659.289514 where: bonds (distance) C4'-P energy: -139.096 bonds (distance) P-C4' energy: -146.249 flat angles C4'-P-C4' energy: -135.414 flat angles P-C4'-P energy: -83.566 tors. eta vs tors. theta energy: -154.964 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -2093.800709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.800709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.752229 (E_RNA) where: Base-Base interactions energy: -1454.378 where: short stacking energy: -596.063 Base-Backbone interact. energy: -2.036 local terms energy: -651.338092 where: bonds (distance) C4'-P energy: -132.101 bonds (distance) P-C4' energy: -136.936 flat angles C4'-P-C4' energy: -126.394 flat angles P-C4'-P energy: -87.103 tors. eta vs tors. theta energy: -168.804 Dist. restrs. and SS energy: 13.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1914.332456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.332456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.705730 (E_RNA) where: Base-Base interactions energy: -1304.371 where: short stacking energy: -530.164 Base-Backbone interact. energy: 0.766 local terms energy: -619.101134 where: bonds (distance) C4'-P energy: -128.825 bonds (distance) P-C4' energy: -121.546 flat angles C4'-P-C4' energy: -150.565 flat angles P-C4'-P energy: -81.180 tors. eta vs tors. theta energy: -136.984 Dist. restrs. and SS energy: 8.373 (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: 90 Temperature: 1.300000 Total energy: -1831.257120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.257120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.924892 (E_RNA) where: Base-Base interactions energy: -1241.157 where: short stacking energy: -498.709 Base-Backbone interact. energy: -4.205 local terms energy: -597.562882 where: bonds (distance) C4'-P energy: -110.674 bonds (distance) P-C4' energy: -137.214 flat angles C4'-P-C4' energy: -138.930 flat angles P-C4'-P energy: -94.862 tors. eta vs tors. theta energy: -115.883 Dist. restrs. and SS energy: 11.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1686.131250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.131250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.846445 (E_RNA) where: Base-Base interactions energy: -1140.010 where: short stacking energy: -464.400 Base-Backbone interact. energy: -0.045 local terms energy: -573.791124 where: bonds (distance) C4'-P energy: -130.362 bonds (distance) P-C4' energy: -144.834 flat angles C4'-P-C4' energy: -136.393 flat angles P-C4'-P energy: -61.244 tors. eta vs tors. theta energy: -100.959 Dist. restrs. and SS energy: 27.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2709.337593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.337593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.234496 (E_RNA) where: Base-Base interactions energy: -1876.505 where: short stacking energy: -812.435 Base-Backbone interact. energy: -4.070 local terms energy: -830.659951 where: bonds (distance) C4'-P energy: -160.288 bonds (distance) P-C4' energy: -130.272 flat angles C4'-P-C4' energy: -177.033 flat angles P-C4'-P energy: -124.103 tors. eta vs tors. theta energy: -238.965 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2593.540002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.540002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.257386 (E_RNA) where: Base-Base interactions energy: -1782.300 where: short stacking energy: -761.277 Base-Backbone interact. energy: 3.138 local terms energy: -821.094963 where: bonds (distance) C4'-P energy: -156.589 bonds (distance) P-C4' energy: -161.449 flat angles C4'-P-C4' energy: -168.552 flat angles P-C4'-P energy: -111.973 tors. eta vs tors. theta energy: -222.532 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2567.768068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.768068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.711669 (E_RNA) where: Base-Base interactions energy: -1790.209 where: short stacking energy: -773.313 Base-Backbone interact. energy: 1.243 local terms energy: -783.745525 where: bonds (distance) C4'-P energy: -135.293 bonds (distance) P-C4' energy: -147.190 flat angles C4'-P-C4' energy: -168.206 flat angles P-C4'-P energy: -112.012 tors. eta vs tors. theta energy: -221.044 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2357.789719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.789719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.117957 (E_RNA) where: Base-Base interactions energy: -1623.732 where: short stacking energy: -641.716 Base-Backbone interact. energy: -2.142 local terms energy: -743.243408 where: bonds (distance) C4'-P energy: -155.637 bonds (distance) P-C4' energy: -149.652 flat angles C4'-P-C4' energy: -155.342 flat angles P-C4'-P energy: -107.958 tors. eta vs tors. theta energy: -174.654 Dist. restrs. and SS energy: 11.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2300.586509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.586509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.762321 (E_RNA) where: Base-Base interactions energy: -1601.829 where: short stacking energy: -636.356 Base-Backbone interact. energy: -1.717 local terms energy: -705.216043 where: bonds (distance) C4'-P energy: -130.385 bonds (distance) P-C4' energy: -145.732 flat angles C4'-P-C4' energy: -155.283 flat angles P-C4'-P energy: -86.883 tors. eta vs tors. theta energy: -186.933 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -2169.132730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.132730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.103709 (E_RNA) where: Base-Base interactions energy: -1498.203 where: short stacking energy: -595.396 Base-Backbone interact. energy: -3.311 local terms energy: -669.589020 where: bonds (distance) C4'-P energy: -121.561 bonds (distance) P-C4' energy: -143.544 flat angles C4'-P-C4' energy: -146.205 flat angles P-C4'-P energy: -94.103 tors. eta vs tors. theta energy: -164.175 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -2071.820650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.820650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.497308 (E_RNA) where: Base-Base interactions energy: -1448.087 where: short stacking energy: -562.360 Base-Backbone interact. energy: -3.922 local terms energy: -628.489225 where: bonds (distance) C4'-P energy: -116.672 bonds (distance) P-C4' energy: -129.759 flat angles C4'-P-C4' energy: -125.290 flat angles P-C4'-P energy: -87.555 tors. eta vs tors. theta energy: -169.213 Dist. restrs. and SS energy: 8.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1928.626341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.626341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.957085 (E_RNA) where: Base-Base interactions energy: -1339.755 where: short stacking energy: -523.972 Base-Backbone interact. energy: 0.959 local terms energy: -598.160911 where: bonds (distance) C4'-P energy: -118.301 bonds (distance) P-C4' energy: -137.263 flat angles C4'-P-C4' energy: -129.272 flat angles P-C4'-P energy: -73.286 tors. eta vs tors. theta energy: -140.039 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1849.257841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.257841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.483927 (E_RNA) where: Base-Base interactions energy: -1254.472 where: short stacking energy: -514.484 Base-Backbone interact. energy: 2.236 local terms energy: -607.248324 where: bonds (distance) C4'-P energy: -141.441 bonds (distance) P-C4' energy: -125.603 flat angles C4'-P-C4' energy: -148.149 flat angles P-C4'-P energy: -65.761 tors. eta vs tors. theta energy: -126.294 Dist. restrs. and SS energy: 10.226 (S_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: 91 Temperature: 1.350000 Total energy: -1668.877060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.877060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.461301 (E_RNA) where: Base-Base interactions energy: -1134.280 where: short stacking energy: -475.011 Base-Backbone interact. energy: -2.416 local terms energy: -560.764890 where: bonds (distance) C4'-P energy: -118.479 bonds (distance) P-C4' energy: -118.054 flat angles C4'-P-C4' energy: -131.333 flat angles P-C4'-P energy: -82.972 tors. eta vs tors. theta energy: -109.928 Dist. restrs. and SS energy: 28.584 (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: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2717.921545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.921545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.094697 (E_RNA) where: Base-Base interactions energy: -1880.930 where: short stacking energy: -797.881 Base-Backbone interact. energy: -3.951 local terms energy: -834.213368 where: bonds (distance) C4'-P energy: -148.309 bonds (distance) P-C4' energy: -157.831 flat angles C4'-P-C4' energy: -167.267 flat angles P-C4'-P energy: -130.239 tors. eta vs tors. theta energy: -230.568 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2590.093989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.093989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.318449 (E_RNA) where: Base-Base interactions energy: -1772.502 where: short stacking energy: -735.261 Base-Backbone interact. energy: -5.252 local terms energy: -817.564315 where: bonds (distance) C4'-P energy: -163.548 bonds (distance) P-C4' energy: -157.680 flat angles C4'-P-C4' energy: -168.788 flat angles P-C4'-P energy: -113.881 tors. eta vs tors. theta energy: -213.668 Dist. restrs. and SS energy: 5.224 (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: 92 Temperature: 1.000000 Total energy: -2553.874618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.874618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.301290 (E_RNA) where: Base-Base interactions energy: -1719.041 where: short stacking energy: -740.063 Base-Backbone interact. energy: -3.101 local terms energy: -839.159209 where: bonds (distance) C4'-P energy: -150.302 bonds (distance) P-C4' energy: -160.625 flat angles C4'-P-C4' energy: -178.179 flat angles P-C4'-P energy: -124.569 tors. eta vs tors. theta energy: -225.485 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2395.667103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.667103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.115163 (E_RNA) where: Base-Base interactions energy: -1676.146 where: short stacking energy: -679.842 Base-Backbone interact. energy: 2.512 local terms energy: -736.481325 where: bonds (distance) C4'-P energy: -128.269 bonds (distance) P-C4' energy: -142.324 flat angles C4'-P-C4' energy: -163.104 flat angles P-C4'-P energy: -108.684 tors. eta vs tors. theta energy: -194.100 Dist. restrs. and SS energy: 14.448 (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: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2267.594875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.594875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.910079 (E_RNA) where: Base-Base interactions energy: -1546.313 where: short stacking energy: -653.132 Base-Backbone interact. energy: -2.999 local terms energy: -725.598142 where: bonds (distance) C4'-P energy: -148.269 bonds (distance) P-C4' energy: -140.460 flat angles C4'-P-C4' energy: -158.113 flat angles P-C4'-P energy: -84.673 tors. eta vs tors. theta energy: -194.084 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2164.260894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.260894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.131008 (E_RNA) where: Base-Base interactions energy: -1485.658 where: short stacking energy: -619.893 Base-Backbone interact. energy: -2.336 local terms energy: -680.137049 where: bonds (distance) C4'-P energy: -138.600 bonds (distance) P-C4' energy: -137.766 flat angles C4'-P-C4' energy: -158.605 flat angles P-C4'-P energy: -84.608 tors. eta vs tors. theta energy: -160.558 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -2129.804739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.804739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.156225 (E_RNA) where: Base-Base interactions energy: -1471.661 where: short stacking energy: -601.490 Base-Backbone interact. energy: -0.257 local terms energy: -673.237967 where: bonds (distance) C4'-P energy: -145.990 bonds (distance) P-C4' energy: -129.826 flat angles C4'-P-C4' energy: -155.347 flat angles P-C4'-P energy: -79.647 tors. eta vs tors. theta energy: -162.428 Dist. restrs. and SS energy: 15.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1880.390868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.390868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.574090 (E_RNA) where: Base-Base interactions energy: -1288.651 where: short stacking energy: -522.755 Base-Backbone interact. energy: -1.847 local terms energy: -611.075617 where: bonds (distance) C4'-P energy: -121.689 bonds (distance) P-C4' energy: -139.429 flat angles C4'-P-C4' energy: -132.476 flat angles P-C4'-P energy: -76.969 tors. eta vs tors. theta energy: -140.512 Dist. restrs. and SS energy: 21.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1912.411184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.411184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.008429 (E_RNA) where: Base-Base interactions energy: -1302.054 where: short stacking energy: -558.871 Base-Backbone interact. energy: 2.564 local terms energy: -625.518893 where: bonds (distance) C4'-P energy: -139.449 bonds (distance) P-C4' energy: -120.543 flat angles C4'-P-C4' energy: -133.098 flat angles P-C4'-P energy: -87.761 tors. eta vs tors. theta energy: -144.668 Dist. restrs. and SS energy: 12.597 (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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1664.602245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.602245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.894365 (E_RNA) where: Base-Base interactions energy: -1145.658 where: short stacking energy: -441.349 Base-Backbone interact. energy: 9.135 local terms energy: -541.371005 where: bonds (distance) C4'-P energy: -133.397 bonds (distance) P-C4' energy: -125.759 flat angles C4'-P-C4' energy: -124.154 flat angles P-C4'-P energy: -56.747 tors. eta vs tors. theta energy: -101.313 Dist. restrs. and SS energy: 13.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2680.631548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.631548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.578995 (E_RNA) where: Base-Base interactions energy: -1839.550 where: short stacking energy: -806.247 Base-Backbone interact. energy: 0.496 local terms energy: -844.524882 where: bonds (distance) C4'-P energy: -162.818 bonds (distance) P-C4' energy: -154.206 flat angles C4'-P-C4' energy: -169.573 flat angles P-C4'-P energy: -125.300 tors. eta vs tors. theta energy: -232.627 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2602.552822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.552822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.399625 (E_RNA) where: Base-Base interactions energy: -1798.407 where: short stacking energy: -747.126 Base-Backbone interact. energy: -1.422 local terms energy: -808.571412 where: bonds (distance) C4'-P energy: -147.702 bonds (distance) P-C4' energy: -153.430 flat angles C4'-P-C4' energy: -182.308 flat angles P-C4'-P energy: -108.209 tors. eta vs tors. theta energy: -216.923 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2531.312375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.312375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.175982 (E_RNA) where: Base-Base interactions energy: -1709.804 where: short stacking energy: -718.932 Base-Backbone interact. energy: -4.333 local terms energy: -821.039300 where: bonds (distance) C4'-P energy: -171.983 bonds (distance) P-C4' energy: -153.769 flat angles C4'-P-C4' energy: -175.309 flat angles P-C4'-P energy: -115.613 tors. eta vs tors. theta energy: -204.365 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2319.269454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.269454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.751200 (E_RNA) where: Base-Base interactions energy: -1635.299 where: short stacking energy: -644.154 Base-Backbone interact. energy: -2.371 local terms energy: -692.081301 where: bonds (distance) C4'-P energy: -143.628 bonds (distance) P-C4' energy: -129.692 flat angles C4'-P-C4' energy: -152.614 flat angles P-C4'-P energy: -93.117 tors. eta vs tors. theta energy: -173.030 Dist. restrs. and SS energy: 10.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2277.975564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.975564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.069584 (E_RNA) where: Base-Base interactions energy: -1550.342 where: short stacking energy: -617.105 Base-Backbone interact. energy: -1.886 local terms energy: -732.842064 where: bonds (distance) C4'-P energy: -143.014 bonds (distance) P-C4' energy: -143.272 flat angles C4'-P-C4' energy: -159.686 flat angles P-C4'-P energy: -105.323 tors. eta vs tors. theta energy: -181.546 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -2206.281836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.281836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.567858 (E_RNA) where: Base-Base interactions energy: -1514.661 where: short stacking energy: -596.133 Base-Backbone interact. energy: 0.556 local terms energy: -695.462995 where: bonds (distance) C4'-P energy: -132.910 bonds (distance) P-C4' energy: -139.583 flat angles C4'-P-C4' energy: -156.114 flat angles P-C4'-P energy: -93.019 tors. eta vs tors. theta energy: -173.836 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -2165.315672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.315672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.600021 (E_RNA) where: Base-Base interactions energy: -1449.789 where: short stacking energy: -592.434 Base-Backbone interact. energy: -4.657 local terms energy: -718.153976 where: bonds (distance) C4'-P energy: -126.168 bonds (distance) P-C4' energy: -149.366 flat angles C4'-P-C4' energy: -159.315 flat angles P-C4'-P energy: -106.520 tors. eta vs tors. theta energy: -176.785 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1905.183213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.183213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.913782 (E_RNA) where: Base-Base interactions energy: -1319.326 where: short stacking energy: -520.309 Base-Backbone interact. energy: 1.632 local terms energy: -605.220289 where: bonds (distance) C4'-P energy: -117.480 bonds (distance) P-C4' energy: -139.878 flat angles C4'-P-C4' energy: -137.396 flat angles P-C4'-P energy: -80.818 tors. eta vs tors. theta energy: -129.647 Dist. restrs. and SS energy: 17.731 (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: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1841.011797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.011797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.357364 (E_RNA) where: Base-Base interactions energy: -1277.974 where: short stacking energy: -532.512 Base-Backbone interact. energy: -4.479 local terms energy: -569.904215 where: bonds (distance) C4'-P energy: -110.946 bonds (distance) P-C4' energy: -105.878 flat angles C4'-P-C4' energy: -129.758 flat angles P-C4'-P energy: -84.933 tors. eta vs tors. theta energy: -138.389 Dist. restrs. and SS energy: 11.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1631.761612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.761612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.546739 (E_RNA) where: Base-Base interactions energy: -1114.210 where: short stacking energy: -445.717 Base-Backbone interact. energy: -1.838 local terms energy: -539.498135 where: bonds (distance) C4'-P energy: -104.525 bonds (distance) P-C4' energy: -135.218 flat angles C4'-P-C4' energy: -139.776 flat angles P-C4'-P energy: -63.907 tors. eta vs tors. theta energy: -96.072 Dist. restrs. and SS energy: 23.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2682.294498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.294498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.465629 (E_RNA) where: Base-Base interactions energy: -1848.878 where: short stacking energy: -801.595 Base-Backbone interact. energy: 0.331 local terms energy: -835.918037 where: bonds (distance) C4'-P energy: -159.286 bonds (distance) P-C4' energy: -157.460 flat angles C4'-P-C4' energy: -178.295 flat angles P-C4'-P energy: -115.627 tors. eta vs tors. theta energy: -225.250 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2622.244410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.244410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.314533 (E_RNA) where: Base-Base interactions energy: -1777.389 where: short stacking energy: -739.448 Base-Backbone interact. energy: -5.205 local terms energy: -841.719914 where: bonds (distance) C4'-P energy: -136.215 bonds (distance) P-C4' energy: -177.031 flat angles C4'-P-C4' energy: -185.966 flat angles P-C4'-P energy: -124.889 tors. eta vs tors. theta energy: -217.619 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2519.517086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.517086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.153322 (E_RNA) where: Base-Base interactions energy: -1720.440 where: short stacking energy: -723.442 Base-Backbone interact. energy: -3.024 local terms energy: -798.689244 where: bonds (distance) C4'-P energy: -138.469 bonds (distance) P-C4' energy: -143.518 flat angles C4'-P-C4' energy: -190.153 flat angles P-C4'-P energy: -113.093 tors. eta vs tors. theta energy: -213.457 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2400.133759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.133759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.424500 (E_RNA) where: Base-Base interactions energy: -1648.805 where: short stacking energy: -674.685 Base-Backbone interact. energy: -2.444 local terms energy: -759.175401 where: bonds (distance) C4'-P energy: -123.644 bonds (distance) P-C4' energy: -155.213 flat angles C4'-P-C4' energy: -165.404 flat angles P-C4'-P energy: -113.298 tors. eta vs tors. theta energy: -201.616 Dist. restrs. and SS energy: 10.291 (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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -2315.087438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.087438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.605301 (E_RNA) where: Base-Base interactions energy: -1581.299 where: short stacking energy: -654.903 Base-Backbone interact. energy: -3.342 local terms energy: -737.964446 where: bonds (distance) C4'-P energy: -135.676 bonds (distance) P-C4' energy: -122.200 flat angles C4'-P-C4' energy: -171.334 flat angles P-C4'-P energy: -112.314 tors. eta vs tors. theta energy: -196.441 Dist. restrs. and SS energy: 7.518 (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: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2239.842507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.842507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.236922 (E_RNA) where: Base-Base interactions energy: -1523.781 where: short stacking energy: -625.612 Base-Backbone interact. energy: -3.433 local terms energy: -716.023231 where: bonds (distance) C4'-P energy: -135.810 bonds (distance) P-C4' energy: -139.395 flat angles C4'-P-C4' energy: -148.124 flat angles P-C4'-P energy: -110.366 tors. eta vs tors. theta energy: -182.328 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -2158.828440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.828440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.854287 (E_RNA) where: Base-Base interactions energy: -1500.987 where: short stacking energy: -586.862 Base-Backbone interact. energy: -5.860 local terms energy: -661.007457 where: bonds (distance) C4'-P energy: -115.451 bonds (distance) P-C4' energy: -135.607 flat angles C4'-P-C4' energy: -142.842 flat angles P-C4'-P energy: -90.800 tors. eta vs tors. theta energy: -176.308 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1866.627763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.627763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.887089 (E_RNA) where: Base-Base interactions energy: -1275.559 where: short stacking energy: -521.108 Base-Backbone interact. energy: -3.859 local terms energy: -601.469027 where: bonds (distance) C4'-P energy: -137.438 bonds (distance) P-C4' energy: -103.654 flat angles C4'-P-C4' energy: -136.531 flat angles P-C4'-P energy: -101.170 tors. eta vs tors. theta energy: -122.675 Dist. restrs. and SS energy: 14.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1870.193818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.193818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.104968 (E_RNA) where: Base-Base interactions energy: -1286.432 where: short stacking energy: -512.749 Base-Backbone interact. energy: -2.919 local terms energy: -589.753936 where: bonds (distance) C4'-P energy: -121.507 bonds (distance) P-C4' energy: -129.005 flat angles C4'-P-C4' energy: -132.713 flat angles P-C4'-P energy: -75.337 tors. eta vs tors. theta energy: -131.192 Dist. restrs. and SS energy: 8.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1673.937537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.937537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.432197 (E_RNA) where: Base-Base interactions energy: -1130.773 where: short stacking energy: -430.177 Base-Backbone interact. energy: -0.781 local terms energy: -552.877825 where: bonds (distance) C4'-P energy: -119.955 bonds (distance) P-C4' energy: -121.626 flat angles C4'-P-C4' energy: -120.666 flat angles P-C4'-P energy: -84.535 tors. eta vs tors. theta energy: -106.096 Dist. restrs. and SS energy: 10.495 (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: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2684.331988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.331988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.187719 (E_RNA) where: Base-Base interactions energy: -1839.479 where: short stacking energy: -783.728 Base-Backbone interact. energy: -2.312 local terms energy: -844.397286 where: bonds (distance) C4'-P energy: -155.051 bonds (distance) P-C4' energy: -159.178 flat angles C4'-P-C4' energy: -188.108 flat angles P-C4'-P energy: -108.853 tors. eta vs tors. theta energy: -233.207 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2603.817335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.817335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.712731 (E_RNA) where: Base-Base interactions energy: -1804.572 where: short stacking energy: -767.866 Base-Backbone interact. energy: -1.927 local terms energy: -801.213576 where: bonds (distance) C4'-P energy: -141.458 bonds (distance) P-C4' energy: -164.416 flat angles C4'-P-C4' energy: -167.252 flat angles P-C4'-P energy: -98.025 tors. eta vs tors. theta energy: -230.063 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: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2512.953802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.953802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.009067 (E_RNA) where: Base-Base interactions energy: -1743.614 where: short stacking energy: -714.783 Base-Backbone interact. energy: -3.440 local terms energy: -770.954758 where: bonds (distance) C4'-P energy: -160.791 bonds (distance) P-C4' energy: -139.289 flat angles C4'-P-C4' energy: -160.481 flat angles P-C4'-P energy: -111.642 tors. eta vs tors. theta energy: -198.752 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2393.767932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.767932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.408615 (E_RNA) where: Base-Base interactions energy: -1643.171 where: short stacking energy: -675.458 Base-Backbone interact. energy: -1.402 local terms energy: -760.835715 where: bonds (distance) C4'-P energy: -145.737 bonds (distance) P-C4' energy: -139.669 flat angles C4'-P-C4' energy: -161.084 flat angles P-C4'-P energy: -115.808 tors. eta vs tors. theta energy: -198.537 Dist. restrs. and SS energy: 11.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2320.164993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.164993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.452338 (E_RNA) where: Base-Base interactions energy: -1574.838 where: short stacking energy: -646.649 Base-Backbone interact. energy: -5.547 local terms energy: -755.067209 where: bonds (distance) C4'-P energy: -131.710 bonds (distance) P-C4' energy: -161.633 flat angles C4'-P-C4' energy: -181.038 flat angles P-C4'-P energy: -87.917 tors. eta vs tors. theta energy: -192.769 Dist. restrs. and SS energy: 15.287 (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: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -2210.606800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.606800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.144977 (E_RNA) where: Base-Base interactions energy: -1526.394 where: short stacking energy: -645.196 Base-Backbone interact. energy: 0.095 local terms energy: -686.845751 where: bonds (distance) C4'-P energy: -119.514 bonds (distance) P-C4' energy: -127.046 flat angles C4'-P-C4' energy: -160.808 flat angles P-C4'-P energy: -95.398 tors. eta vs tors. theta energy: -184.081 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -2093.418164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.418164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.262560 (E_RNA) where: Base-Base interactions energy: -1453.610 where: short stacking energy: -579.794 Base-Backbone interact. energy: -3.062 local terms energy: -647.589751 where: bonds (distance) C4'-P energy: -125.241 bonds (distance) P-C4' energy: -117.158 flat angles C4'-P-C4' energy: -143.606 flat angles P-C4'-P energy: -97.709 tors. eta vs tors. theta energy: -163.875 Dist. restrs. and SS energy: 10.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1880.114597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.114597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.087765 (E_RNA) where: Base-Base interactions energy: -1283.999 where: short stacking energy: -516.620 Base-Backbone interact. energy: -1.913 local terms energy: -604.175960 where: bonds (distance) C4'-P energy: -106.433 bonds (distance) P-C4' energy: -117.926 flat angles C4'-P-C4' energy: -147.647 flat angles P-C4'-P energy: -88.950 tors. eta vs tors. theta energy: -143.220 Dist. restrs. and SS energy: 9.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1854.293773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.293773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.500197 (E_RNA) where: Base-Base interactions energy: -1295.608 where: short stacking energy: -534.132 Base-Backbone interact. energy: -4.338 local terms energy: -566.554154 where: bonds (distance) C4'-P energy: -116.674 bonds (distance) P-C4' energy: -113.019 flat angles C4'-P-C4' energy: -133.350 flat angles P-C4'-P energy: -69.113 tors. eta vs tors. theta energy: -134.399 Dist. restrs. and SS energy: 12.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1677.139394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.139394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.338699 (E_RNA) where: Base-Base interactions energy: -1141.834 where: short stacking energy: -483.950 Base-Backbone interact. energy: -1.010 local terms energy: -555.495216 where: bonds (distance) C4'-P energy: -132.803 bonds (distance) P-C4' energy: -124.995 flat angles C4'-P-C4' energy: -129.339 flat angles P-C4'-P energy: -60.409 tors. eta vs tors. theta energy: -107.950 Dist. restrs. and SS energy: 21.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2701.945008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.945008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.348002 (E_RNA) where: Base-Base interactions energy: -1864.790 where: short stacking energy: -798.547 Base-Backbone interact. energy: -3.044 local terms energy: -835.513634 where: bonds (distance) C4'-P energy: -149.329 bonds (distance) P-C4' energy: -152.189 flat angles C4'-P-C4' energy: -184.524 flat angles P-C4'-P energy: -110.022 tors. eta vs tors. theta energy: -239.449 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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2607.827555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.827555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.749737 (E_RNA) where: Base-Base interactions energy: -1775.990 where: short stacking energy: -750.401 Base-Backbone interact. energy: 0.238 local terms energy: -836.997752 where: bonds (distance) C4'-P energy: -159.427 bonds (distance) P-C4' energy: -167.675 flat angles C4'-P-C4' energy: -166.491 flat angles P-C4'-P energy: -114.617 tors. eta vs tors. theta energy: -228.788 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2507.617482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.617482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.311468 (E_RNA) where: Base-Base interactions energy: -1735.666 where: short stacking energy: -727.917 Base-Backbone interact. energy: -5.851 local terms energy: -770.795159 where: bonds (distance) C4'-P energy: -131.702 bonds (distance) P-C4' energy: -162.608 flat angles C4'-P-C4' energy: -167.920 flat angles P-C4'-P energy: -107.106 tors. eta vs tors. theta energy: -201.459 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: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2422.593911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.593911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.043261 (E_RNA) where: Base-Base interactions energy: -1646.183 where: short stacking energy: -686.966 Base-Backbone interact. energy: -0.939 local terms energy: -788.920445 where: bonds (distance) C4'-P energy: -148.627 bonds (distance) P-C4' energy: -155.080 flat angles C4'-P-C4' energy: -170.160 flat angles P-C4'-P energy: -107.690 tors. eta vs tors. theta energy: -207.363 Dist. restrs. and SS energy: 13.449 (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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -2308.065343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.065343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.322000 (E_RNA) where: Base-Base interactions energy: -1569.679 where: short stacking energy: -642.714 Base-Backbone interact. energy: -2.515 local terms energy: -739.128220 where: bonds (distance) C4'-P energy: -142.560 bonds (distance) P-C4' energy: -161.750 flat angles C4'-P-C4' energy: -169.609 flat angles P-C4'-P energy: -80.917 tors. eta vs tors. theta energy: -184.293 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2203.126860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.126860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.639285 (E_RNA) where: Base-Base interactions energy: -1536.154 where: short stacking energy: -620.071 Base-Backbone interact. energy: -0.007 local terms energy: -674.478252 where: bonds (distance) C4'-P energy: -133.705 bonds (distance) P-C4' energy: -134.580 flat angles C4'-P-C4' energy: -132.537 flat angles P-C4'-P energy: -94.185 tors. eta vs tors. theta energy: -179.470 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -2171.057322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.057322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.748542 (E_RNA) where: Base-Base interactions energy: -1481.112 where: short stacking energy: -616.851 Base-Backbone interact. energy: 0.698 local terms energy: -697.335185 where: bonds (distance) C4'-P energy: -129.948 bonds (distance) P-C4' energy: -135.991 flat angles C4'-P-C4' energy: -151.460 flat angles P-C4'-P energy: -93.096 tors. eta vs tors. theta energy: -186.841 Dist. restrs. and SS energy: 6.691 (S_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: 96 Temperature: 1.250000 Total energy: -1890.453676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.453676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.063134 (E_RNA) where: Base-Base interactions energy: -1328.338 where: short stacking energy: -520.853 Base-Backbone interact. energy: 4.164 local terms energy: -578.888795 where: bonds (distance) C4'-P energy: -121.013 bonds (distance) P-C4' energy: -127.935 flat angles C4'-P-C4' energy: -125.333 flat angles P-C4'-P energy: -82.586 tors. eta vs tors. theta energy: -122.022 Dist. restrs. and SS energy: 12.609 (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: 96 Temperature: 1.300000 Total energy: -1825.248393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.248393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.439798 (E_RNA) where: Base-Base interactions energy: -1250.322 where: short stacking energy: -485.394 Base-Backbone interact. energy: 1.160 local terms energy: -588.277436 where: bonds (distance) C4'-P energy: -119.433 bonds (distance) P-C4' energy: -123.366 flat angles C4'-P-C4' energy: -147.301 flat angles P-C4'-P energy: -89.093 tors. eta vs tors. theta energy: -109.084 Dist. restrs. and SS energy: 12.191 (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: 96 Temperature: 1.350000 Total energy: -1750.687219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.687219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.205565 (E_RNA) where: Base-Base interactions energy: -1171.712 where: short stacking energy: -483.368 Base-Backbone interact. energy: 0.321 local terms energy: -598.814660 where: bonds (distance) C4'-P energy: -125.287 bonds (distance) P-C4' energy: -146.654 flat angles C4'-P-C4' energy: -141.470 flat angles P-C4'-P energy: -75.600 tors. eta vs tors. theta energy: -109.804 Dist. restrs. and SS energy: 19.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2683.399338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.399338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.832631 (E_RNA) where: Base-Base interactions energy: -1857.999 where: short stacking energy: -806.469 Base-Backbone interact. energy: -3.860 local terms energy: -822.973937 where: bonds (distance) C4'-P energy: -126.673 bonds (distance) P-C4' energy: -164.497 flat angles C4'-P-C4' energy: -163.037 flat angles P-C4'-P energy: -124.104 tors. eta vs tors. theta energy: -244.663 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: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2644.014920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.014920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.952514 (E_RNA) where: Base-Base interactions energy: -1829.679 where: short stacking energy: -763.197 Base-Backbone interact. energy: 0.718 local terms energy: -818.991224 where: bonds (distance) C4'-P energy: -158.722 bonds (distance) P-C4' energy: -136.872 flat angles C4'-P-C4' energy: -165.110 flat angles P-C4'-P energy: -121.208 tors. eta vs tors. theta energy: -237.079 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2512.119085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.119085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.088202 (E_RNA) where: Base-Base interactions energy: -1709.327 where: short stacking energy: -716.619 Base-Backbone interact. energy: -3.498 local terms energy: -805.263884 where: bonds (distance) C4'-P energy: -149.691 bonds (distance) P-C4' energy: -140.548 flat angles C4'-P-C4' energy: -180.704 flat angles P-C4'-P energy: -121.568 tors. eta vs tors. theta energy: -212.753 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2423.654936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.654936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.311660 (E_RNA) where: Base-Base interactions energy: -1687.682 where: short stacking energy: -701.714 Base-Backbone interact. energy: -2.536 local terms energy: -745.093821 where: bonds (distance) C4'-P energy: -148.708 bonds (distance) P-C4' energy: -138.339 flat angles C4'-P-C4' energy: -167.145 flat angles P-C4'-P energy: -95.342 tors. eta vs tors. theta energy: -195.560 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2305.534052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.534052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.569447 (E_RNA) where: Base-Base interactions energy: -1589.024 where: short stacking energy: -637.449 Base-Backbone interact. energy: 0.689 local terms energy: -719.234184 where: bonds (distance) C4'-P energy: -124.420 bonds (distance) P-C4' energy: -149.303 flat angles C4'-P-C4' energy: -166.714 flat angles P-C4'-P energy: -97.735 tors. eta vs tors. theta energy: -181.061 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: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -2173.930219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.930219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.261158 (E_RNA) where: Base-Base interactions energy: -1476.185 where: short stacking energy: -610.863 Base-Backbone interact. energy: 2.229 local terms energy: -710.304854 where: bonds (distance) C4'-P energy: -142.134 bonds (distance) P-C4' energy: -142.333 flat angles C4'-P-C4' energy: -163.688 flat angles P-C4'-P energy: -87.362 tors. eta vs tors. theta energy: -174.789 Dist. restrs. and SS energy: 10.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -2106.299257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.299257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.445440 (E_RNA) where: Base-Base interactions energy: -1436.377 where: short stacking energy: -592.800 Base-Backbone interact. energy: -2.681 local terms energy: -683.387184 where: bonds (distance) C4'-P energy: -120.482 bonds (distance) P-C4' energy: -143.176 flat angles C4'-P-C4' energy: -151.020 flat angles P-C4'-P energy: -96.734 tors. eta vs tors. theta energy: -171.976 Dist. restrs. and SS energy: 16.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1929.019619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.019619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.137823 (E_RNA) where: Base-Base interactions energy: -1338.175 where: short stacking energy: -553.850 Base-Backbone interact. energy: 1.007 local terms energy: -601.970345 where: bonds (distance) C4'-P energy: -121.787 bonds (distance) P-C4' energy: -143.272 flat angles C4'-P-C4' energy: -146.505 flat angles P-C4'-P energy: -70.421 tors. eta vs tors. theta energy: -119.986 Dist. restrs. and SS energy: 10.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1862.797176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.797176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.796784 (E_RNA) where: Base-Base interactions energy: -1297.001 where: short stacking energy: -508.395 Base-Backbone interact. energy: -0.820 local terms energy: -577.975660 where: bonds (distance) C4'-P energy: -125.401 bonds (distance) P-C4' energy: -125.290 flat angles C4'-P-C4' energy: -129.628 flat angles P-C4'-P energy: -66.076 tors. eta vs tors. theta energy: -131.581 Dist. restrs. and SS energy: 13.000 (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: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1652.522392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.522392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.699592 (E_RNA) where: Base-Base interactions energy: -1094.803 where: short stacking energy: -421.398 Base-Backbone interact. energy: -2.608 local terms energy: -571.288573 where: bonds (distance) C4'-P energy: -136.939 bonds (distance) P-C4' energy: -134.187 flat angles C4'-P-C4' energy: -134.931 flat angles P-C4'-P energy: -86.309 tors. eta vs tors. theta energy: -78.923 Dist. restrs. and SS energy: 16.177 (S_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: 98 Temperature: 0.900000 Total energy: -2714.801154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.801154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.870369 (E_RNA) where: Base-Base interactions energy: -1832.539 where: short stacking energy: -800.560 Base-Backbone interact. energy: -2.942 local terms energy: -882.389891 where: bonds (distance) C4'-P energy: -169.638 bonds (distance) P-C4' energy: -165.455 flat angles C4'-P-C4' energy: -180.197 flat angles P-C4'-P energy: -118.773 tors. eta vs tors. theta energy: -248.327 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2619.902949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.902949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.229927 (E_RNA) where: Base-Base interactions energy: -1800.594 where: short stacking energy: -770.195 Base-Backbone interact. energy: -5.287 local terms energy: -817.348584 where: bonds (distance) C4'-P energy: -153.151 bonds (distance) P-C4' energy: -150.300 flat angles C4'-P-C4' energy: -173.346 flat angles P-C4'-P energy: -121.079 tors. eta vs tors. theta energy: -219.473 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2489.036012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.036012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.559251 (E_RNA) where: Base-Base interactions energy: -1714.617 where: short stacking energy: -713.977 Base-Backbone interact. energy: 2.439 local terms energy: -786.381259 where: bonds (distance) C4'-P energy: -155.584 bonds (distance) P-C4' energy: -132.378 flat angles C4'-P-C4' energy: -163.686 flat angles P-C4'-P energy: -112.500 tors. eta vs tors. theta energy: -222.234 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2415.790748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.790748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.911519 (E_RNA) where: Base-Base interactions energy: -1662.970 where: short stacking energy: -692.720 Base-Backbone interact. energy: 0.431 local terms energy: -756.372209 where: bonds (distance) C4'-P energy: -150.391 bonds (distance) P-C4' energy: -143.741 flat angles C4'-P-C4' energy: -156.555 flat angles P-C4'-P energy: -109.149 tors. eta vs tors. theta energy: -196.536 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -2359.778270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.778270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.143242 (E_RNA) where: Base-Base interactions energy: -1607.834 where: short stacking energy: -677.905 Base-Backbone interact. energy: -2.198 local terms energy: -754.111600 where: bonds (distance) C4'-P energy: -121.328 bonds (distance) P-C4' energy: -136.088 flat angles C4'-P-C4' energy: -159.397 flat angles P-C4'-P energy: -123.458 tors. eta vs tors. theta energy: -213.840 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -2205.900226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.900226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.091278 (E_RNA) where: Base-Base interactions energy: -1526.611 where: short stacking energy: -624.170 Base-Backbone interact. energy: 3.118 local terms energy: -691.598938 where: bonds (distance) C4'-P energy: -121.993 bonds (distance) P-C4' energy: -153.611 flat angles C4'-P-C4' energy: -159.601 flat angles P-C4'-P energy: -91.236 tors. eta vs tors. theta energy: -165.158 Dist. restrs. and SS energy: 9.191 (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: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -2112.354960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.354960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.868343 (E_RNA) where: Base-Base interactions energy: -1444.668 where: short stacking energy: -609.759 Base-Backbone interact. energy: -3.655 local terms energy: -674.545661 where: bonds (distance) C4'-P energy: -126.322 bonds (distance) P-C4' energy: -145.303 flat angles C4'-P-C4' energy: -156.215 flat angles P-C4'-P energy: -87.828 tors. eta vs tors. theta energy: -158.877 Dist. restrs. and SS energy: 10.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1838.851317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.851317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.031239 (E_RNA) where: Base-Base interactions energy: -1257.176 where: short stacking energy: -517.904 Base-Backbone interact. energy: -1.359 local terms energy: -596.496635 where: bonds (distance) C4'-P energy: -128.150 bonds (distance) P-C4' energy: -134.320 flat angles C4'-P-C4' energy: -129.554 flat angles P-C4'-P energy: -89.089 tors. eta vs tors. theta energy: -115.384 Dist. restrs. and SS energy: 16.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1862.771188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.771188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.492969 (E_RNA) where: Base-Base interactions energy: -1295.699 where: short stacking energy: -538.641 Base-Backbone interact. energy: -1.755 local terms energy: -579.039733 where: bonds (distance) C4'-P energy: -113.005 bonds (distance) P-C4' energy: -121.247 flat angles C4'-P-C4' energy: -131.857 flat angles P-C4'-P energy: -76.114 tors. eta vs tors. theta energy: -136.816 Dist. restrs. and SS energy: 13.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1616.203870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.203870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.702529 (E_RNA) where: Base-Base interactions energy: -1113.065 where: short stacking energy: -444.336 Base-Backbone interact. energy: -4.558 local terms energy: -520.079925 where: bonds (distance) C4'-P energy: -88.527 bonds (distance) P-C4' energy: -115.164 flat angles C4'-P-C4' energy: -126.856 flat angles P-C4'-P energy: -86.506 tors. eta vs tors. theta energy: -103.027 Dist. restrs. and SS energy: 21.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2702.328800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.328800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.433659 (E_RNA) where: Base-Base interactions energy: -1840.586 where: short stacking energy: -776.384 Base-Backbone interact. energy: -2.568 local terms energy: -861.279859 where: bonds (distance) C4'-P energy: -159.869 bonds (distance) P-C4' energy: -162.649 flat angles C4'-P-C4' energy: -183.114 flat angles P-C4'-P energy: -115.650 tors. eta vs tors. theta energy: -239.998 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: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2617.036999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.036999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.397391 (E_RNA) where: Base-Base interactions energy: -1760.270 where: short stacking energy: -749.759 Base-Backbone interact. energy: -0.904 local terms energy: -859.223391 where: bonds (distance) C4'-P energy: -165.695 bonds (distance) P-C4' energy: -166.274 flat angles C4'-P-C4' energy: -174.200 flat angles P-C4'-P energy: -121.294 tors. eta vs tors. theta energy: -231.761 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2508.268836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.268836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.278140 (E_RNA) where: Base-Base interactions energy: -1732.122 where: short stacking energy: -735.687 Base-Backbone interact. energy: -5.523 local terms energy: -782.633334 where: bonds (distance) C4'-P energy: -143.010 bonds (distance) P-C4' energy: -150.118 flat angles C4'-P-C4' energy: -166.622 flat angles P-C4'-P energy: -103.636 tors. eta vs tors. theta energy: -219.246 Dist. restrs. and SS energy: 12.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2407.781776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.781776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.183961 (E_RNA) where: Base-Base interactions energy: -1652.343 where: short stacking energy: -676.713 Base-Backbone interact. energy: -0.859 local terms energy: -763.981414 where: bonds (distance) C4'-P energy: -142.122 bonds (distance) P-C4' energy: -152.398 flat angles C4'-P-C4' energy: -160.104 flat angles P-C4'-P energy: -100.696 tors. eta vs tors. theta energy: -208.661 Dist. restrs. and SS energy: 9.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -2310.124013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.124013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.998381 (E_RNA) where: Base-Base interactions energy: -1569.493 where: short stacking energy: -663.328 Base-Backbone interact. energy: -1.723 local terms energy: -741.782481 where: bonds (distance) C4'-P energy: -141.290 bonds (distance) P-C4' energy: -135.697 flat angles C4'-P-C4' energy: -161.371 flat angles P-C4'-P energy: -92.181 tors. eta vs tors. theta energy: -211.244 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: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -2185.249519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.249519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.623154 (E_RNA) where: Base-Base interactions energy: -1535.770 where: short stacking energy: -635.139 Base-Backbone interact. energy: -0.393 local terms energy: -656.460232 where: bonds (distance) C4'-P energy: -128.391 bonds (distance) P-C4' energy: -122.886 flat angles C4'-P-C4' energy: -144.897 flat angles P-C4'-P energy: -83.143 tors. eta vs tors. theta energy: -177.143 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -2071.495569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.495569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.565652 (E_RNA) where: Base-Base interactions energy: -1430.383 where: short stacking energy: -586.091 Base-Backbone interact. energy: -1.846 local terms energy: -648.336727 where: bonds (distance) C4'-P energy: -139.716 bonds (distance) P-C4' energy: -134.816 flat angles C4'-P-C4' energy: -146.340 flat angles P-C4'-P energy: -85.239 tors. eta vs tors. theta energy: -142.225 Dist. restrs. and SS energy: 9.070 (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: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1905.642168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.642168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.330366 (E_RNA) where: Base-Base interactions energy: -1309.811 where: short stacking energy: -564.643 Base-Backbone interact. energy: 2.336 local terms energy: -613.854945 where: bonds (distance) C4'-P energy: -119.962 bonds (distance) P-C4' energy: -129.221 flat angles C4'-P-C4' energy: -127.646 flat angles P-C4'-P energy: -86.801 tors. eta vs tors. theta energy: -150.225 Dist. restrs. and SS energy: 15.688 (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: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1782.881794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.881794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.087971 (E_RNA) where: Base-Base interactions energy: -1228.087 where: short stacking energy: -501.522 Base-Backbone interact. energy: -3.636 local terms energy: -565.364640 where: bonds (distance) C4'-P energy: -107.811 bonds (distance) P-C4' energy: -139.681 flat angles C4'-P-C4' energy: -130.307 flat angles P-C4'-P energy: -79.094 tors. eta vs tors. theta energy: -108.471 Dist. restrs. and SS energy: 14.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1602.879914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.879914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.305026 (E_RNA) where: Base-Base interactions energy: -1081.948 where: short stacking energy: -435.432 Base-Backbone interact. energy: -0.839 local terms energy: -543.518166 where: bonds (distance) C4'-P energy: -110.055 bonds (distance) P-C4' energy: -125.385 flat angles C4'-P-C4' energy: -136.974 flat angles P-C4'-P energy: -78.668 tors. eta vs tors. theta energy: -92.436 Dist. restrs. and SS energy: 23.425 (S_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: 100 Temperature: 0.900000 Total energy: -2692.779750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.779750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.069421 (E_RNA) where: Base-Base interactions energy: -1826.862 where: short stacking energy: -793.382 Base-Backbone interact. energy: -3.610 local terms energy: -863.597032 where: bonds (distance) C4'-P energy: -154.290 bonds (distance) P-C4' energy: -163.467 flat angles C4'-P-C4' energy: -170.486 flat angles P-C4'-P energy: -123.964 tors. eta vs tors. theta energy: -251.389 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2599.177834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.177834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.916644 (E_RNA) where: Base-Base interactions energy: -1809.273 where: short stacking energy: -775.336 Base-Backbone interact. energy: -1.917 local terms energy: -790.726465 where: bonds (distance) C4'-P energy: -137.705 bonds (distance) P-C4' energy: -141.779 flat angles C4'-P-C4' energy: -174.803 flat angles P-C4'-P energy: -117.469 tors. eta vs tors. theta energy: -218.971 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2527.665754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.665754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.478064 (E_RNA) where: Base-Base interactions energy: -1721.881 where: short stacking energy: -745.262 Base-Backbone interact. energy: 0.871 local terms energy: -817.467793 where: bonds (distance) C4'-P energy: -154.552 bonds (distance) P-C4' energy: -160.590 flat angles C4'-P-C4' energy: -168.234 flat angles P-C4'-P energy: -120.376 tors. eta vs tors. theta energy: -213.716 Dist. restrs. and SS energy: 10.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2441.358020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.358020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.363165 (E_RNA) where: Base-Base interactions energy: -1709.383 where: short stacking energy: -685.869 Base-Backbone interact. energy: 0.695 local terms energy: -739.675447 where: bonds (distance) C4'-P energy: -150.977 bonds (distance) P-C4' energy: -125.661 flat angles C4'-P-C4' energy: -147.957 flat angles P-C4'-P energy: -109.038 tors. eta vs tors. theta energy: -206.043 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2306.537229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.537229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.303196 (E_RNA) where: Base-Base interactions energy: -1599.162 where: short stacking energy: -664.054 Base-Backbone interact. energy: -4.892 local terms energy: -709.248546 where: bonds (distance) C4'-P energy: -126.428 bonds (distance) P-C4' energy: -146.544 flat angles C4'-P-C4' energy: -138.001 flat angles P-C4'-P energy: -97.558 tors. eta vs tors. theta energy: -200.717 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2185.228197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.228197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.814370 (E_RNA) where: Base-Base interactions energy: -1499.269 where: short stacking energy: -627.408 Base-Backbone interact. energy: 1.987 local terms energy: -695.532766 where: bonds (distance) C4'-P energy: -130.037 bonds (distance) P-C4' energy: -137.962 flat angles C4'-P-C4' energy: -150.708 flat angles P-C4'-P energy: -95.324 tors. eta vs tors. theta energy: -181.501 Dist. restrs. and SS energy: 7.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -2083.820383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.820383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.071462 (E_RNA) where: Base-Base interactions energy: -1429.838 where: short stacking energy: -587.422 Base-Backbone interact. energy: 0.816 local terms energy: -667.049261 where: bonds (distance) C4'-P energy: -145.822 bonds (distance) P-C4' energy: -118.763 flat angles C4'-P-C4' energy: -136.596 flat angles P-C4'-P energy: -92.912 tors. eta vs tors. theta energy: -172.955 Dist. restrs. and SS energy: 12.251 (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: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1901.577163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.577163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.076173 (E_RNA) where: Base-Base interactions energy: -1313.902 where: short stacking energy: -546.051 Base-Backbone interact. energy: 3.168 local terms energy: -599.341698 where: bonds (distance) C4'-P energy: -130.582 bonds (distance) P-C4' energy: -115.615 flat angles C4'-P-C4' energy: -149.589 flat angles P-C4'-P energy: -80.716 tors. eta vs tors. theta energy: -122.840 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1798.462809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.462809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.264564 (E_RNA) where: Base-Base interactions energy: -1224.870 where: short stacking energy: -488.762 Base-Backbone interact. energy: 6.653 local terms energy: -598.047342 where: bonds (distance) C4'-P energy: -136.372 bonds (distance) P-C4' energy: -116.204 flat angles C4'-P-C4' energy: -136.448 flat angles P-C4'-P energy: -88.482 tors. eta vs tors. theta energy: -120.540 Dist. restrs. and SS energy: 17.802 (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: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1655.380323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.380323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.170571 (E_RNA) where: Base-Base interactions energy: -1164.612 where: short stacking energy: -462.542 Base-Backbone interact. energy: -0.416 local terms energy: -513.142417 where: bonds (distance) C4'-P energy: -99.669 bonds (distance) P-C4' energy: -120.662 flat angles C4'-P-C4' energy: -124.991 flat angles P-C4'-P energy: -63.282 tors. eta vs tors. theta energy: -104.538 Dist. restrs. and SS energy: 22.790 (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: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2719.385201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.385201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.429457 (E_RNA) where: Base-Base interactions energy: -1851.018 where: short stacking energy: -783.434 Base-Backbone interact. energy: 0.678 local terms energy: -870.089606 where: bonds (distance) C4'-P energy: -161.552 bonds (distance) P-C4' energy: -155.163 flat angles C4'-P-C4' energy: -182.880 flat angles P-C4'-P energy: -127.170 tors. eta vs tors. theta energy: -243.325 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2590.915069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.915069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.102608 (E_RNA) where: Base-Base interactions energy: -1784.712 where: short stacking energy: -759.865 Base-Backbone interact. energy: 1.633 local terms energy: -810.024219 where: bonds (distance) C4'-P energy: -153.878 bonds (distance) P-C4' energy: -149.934 flat angles C4'-P-C4' energy: -175.816 flat angles P-C4'-P energy: -100.042 tors. eta vs tors. theta energy: -230.355 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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2493.236703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.236703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.199601 (E_RNA) where: Base-Base interactions energy: -1694.263 where: short stacking energy: -728.949 Base-Backbone interact. energy: 1.573 local terms energy: -817.510345 where: bonds (distance) C4'-P energy: -147.188 bonds (distance) P-C4' energy: -162.402 flat angles C4'-P-C4' energy: -173.813 flat angles P-C4'-P energy: -108.927 tors. eta vs tors. theta energy: -225.180 Dist. restrs. and SS energy: 16.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2428.630435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.630435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.767924 (E_RNA) where: Base-Base interactions energy: -1670.903 where: short stacking energy: -661.044 Base-Backbone interact. energy: -2.750 local terms energy: -760.114668 where: bonds (distance) C4'-P energy: -152.611 bonds (distance) P-C4' energy: -143.818 flat angles C4'-P-C4' energy: -162.180 flat angles P-C4'-P energy: -102.323 tors. eta vs tors. theta energy: -199.183 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: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2289.552734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.552734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.946080 (E_RNA) where: Base-Base interactions energy: -1569.574 where: short stacking energy: -689.723 Base-Backbone interact. energy: -2.397 local terms energy: -720.975475 where: bonds (distance) C4'-P energy: -129.720 bonds (distance) P-C4' energy: -150.402 flat angles C4'-P-C4' energy: -153.353 flat angles P-C4'-P energy: -94.821 tors. eta vs tors. theta energy: -192.679 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2185.895859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.895859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.705976 (E_RNA) where: Base-Base interactions energy: -1511.928 where: short stacking energy: -593.545 Base-Backbone interact. energy: 0.212 local terms energy: -679.989640 where: bonds (distance) C4'-P energy: -136.812 bonds (distance) P-C4' energy: -124.686 flat angles C4'-P-C4' energy: -153.785 flat angles P-C4'-P energy: -92.660 tors. eta vs tors. theta energy: -172.047 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2157.787316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.787316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.150099 (E_RNA) where: Base-Base interactions energy: -1498.763 where: short stacking energy: -610.989 Base-Backbone interact. energy: 1.996 local terms energy: -669.383188 where: bonds (distance) C4'-P energy: -138.994 bonds (distance) P-C4' energy: -136.763 flat angles C4'-P-C4' energy: -142.541 flat angles P-C4'-P energy: -87.218 tors. eta vs tors. theta energy: -163.868 Dist. restrs. and SS energy: 8.363 (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: 101 Temperature: 1.250000 Total energy: -1888.536320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.536320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.214153 (E_RNA) where: Base-Base interactions energy: -1294.290 where: short stacking energy: -526.477 Base-Backbone interact. energy: -0.979 local terms energy: -600.945325 where: bonds (distance) C4'-P energy: -115.214 bonds (distance) P-C4' energy: -131.909 flat angles C4'-P-C4' energy: -118.747 flat angles P-C4'-P energy: -89.647 tors. eta vs tors. theta energy: -145.428 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1784.216722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.216722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.697051 (E_RNA) where: Base-Base interactions energy: -1225.368 where: short stacking energy: -517.235 Base-Backbone interact. energy: 0.132 local terms energy: -575.461324 where: bonds (distance) C4'-P energy: -119.209 bonds (distance) P-C4' energy: -126.459 flat angles C4'-P-C4' energy: -126.542 flat angles P-C4'-P energy: -80.788 tors. eta vs tors. theta energy: -122.463 Dist. restrs. and SS energy: 16.480 (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: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1589.671488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.671488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.023406 (E_RNA) where: Base-Base interactions energy: -1117.739 where: short stacking energy: -454.414 Base-Backbone interact. energy: 4.052 local terms energy: -500.336326 where: bonds (distance) C4'-P energy: -101.180 bonds (distance) P-C4' energy: -110.432 flat angles C4'-P-C4' energy: -139.146 flat angles P-C4'-P energy: -58.540 tors. eta vs tors. theta energy: -91.038 Dist. restrs. and SS energy: 24.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2699.933084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.933084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.656877 (E_RNA) where: Base-Base interactions energy: -1857.032 where: short stacking energy: -780.553 Base-Backbone interact. energy: -0.198 local terms energy: -844.426754 where: bonds (distance) C4'-P energy: -147.928 bonds (distance) P-C4' energy: -153.296 flat angles C4'-P-C4' energy: -185.331 flat angles P-C4'-P energy: -120.331 tors. eta vs tors. theta energy: -237.541 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2616.919996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.919996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.216333 (E_RNA) where: Base-Base interactions energy: -1776.615 where: short stacking energy: -756.660 Base-Backbone interact. energy: -4.845 local terms energy: -839.756047 where: bonds (distance) C4'-P energy: -147.875 bonds (distance) P-C4' energy: -167.707 flat angles C4'-P-C4' energy: -173.761 flat angles P-C4'-P energy: -119.872 tors. eta vs tors. theta energy: -230.541 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: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2512.809592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.809592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.245249 (E_RNA) where: Base-Base interactions energy: -1744.698 where: short stacking energy: -717.612 Base-Backbone interact. energy: -1.715 local terms energy: -785.832715 where: bonds (distance) C4'-P energy: -146.328 bonds (distance) P-C4' energy: -134.491 flat angles C4'-P-C4' energy: -168.661 flat angles P-C4'-P energy: -114.545 tors. eta vs tors. theta energy: -221.808 Dist. restrs. and SS energy: 19.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2433.928496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.928496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.820006 (E_RNA) where: Base-Base interactions energy: -1676.732 where: short stacking energy: -704.093 Base-Backbone interact. energy: -6.592 local terms energy: -756.496397 where: bonds (distance) C4'-P energy: -135.336 bonds (distance) P-C4' energy: -141.903 flat angles C4'-P-C4' energy: -174.538 flat angles P-C4'-P energy: -101.809 tors. eta vs tors. theta energy: -202.911 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2319.705223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.705223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.897577 (E_RNA) where: Base-Base interactions energy: -1595.280 where: short stacking energy: -654.226 Base-Backbone interact. energy: -1.746 local terms energy: -731.871894 where: bonds (distance) C4'-P energy: -132.292 bonds (distance) P-C4' energy: -142.807 flat angles C4'-P-C4' energy: -174.885 flat angles P-C4'-P energy: -90.352 tors. eta vs tors. theta energy: -191.535 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -2232.719074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.719074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.108177 (E_RNA) where: Base-Base interactions energy: -1535.065 where: short stacking energy: -651.140 Base-Backbone interact. energy: -2.001 local terms energy: -700.042017 where: bonds (distance) C4'-P energy: -124.127 bonds (distance) P-C4' energy: -148.654 flat angles C4'-P-C4' energy: -142.122 flat angles P-C4'-P energy: -97.033 tors. eta vs tors. theta energy: -188.105 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2139.730002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.730002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.781800 (E_RNA) where: Base-Base interactions energy: -1483.329 where: short stacking energy: -613.973 Base-Backbone interact. energy: 1.403 local terms energy: -669.855225 where: bonds (distance) C4'-P energy: -136.882 bonds (distance) P-C4' energy: -143.485 flat angles C4'-P-C4' energy: -139.051 flat angles P-C4'-P energy: -70.427 tors. eta vs tors. theta energy: -180.011 Dist. restrs. and SS energy: 12.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1923.354281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.354281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.338194 (E_RNA) where: Base-Base interactions energy: -1303.188 where: short stacking energy: -548.011 Base-Backbone interact. energy: -3.552 local terms energy: -635.598105 where: bonds (distance) C4'-P energy: -108.512 bonds (distance) P-C4' energy: -150.493 flat angles C4'-P-C4' energy: -150.979 flat angles P-C4'-P energy: -99.390 tors. eta vs tors. theta energy: -126.224 Dist. restrs. and SS energy: 18.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1745.934489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.934489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.843538 (E_RNA) where: Base-Base interactions energy: -1199.050 where: short stacking energy: -465.380 Base-Backbone interact. energy: -0.616 local terms energy: -559.178026 where: bonds (distance) C4'-P energy: -115.432 bonds (distance) P-C4' energy: -111.817 flat angles C4'-P-C4' energy: -136.168 flat angles P-C4'-P energy: -88.528 tors. eta vs tors. theta energy: -107.233 Dist. restrs. and SS energy: 12.909 (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: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1620.601838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.601838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.074875 (E_RNA) where: Base-Base interactions energy: -1133.945 where: short stacking energy: -434.966 Base-Backbone interact. energy: 2.254 local terms energy: -508.384168 where: bonds (distance) C4'-P energy: -105.629 bonds (distance) P-C4' energy: -115.693 flat angles C4'-P-C4' energy: -120.142 flat angles P-C4'-P energy: -76.398 tors. eta vs tors. theta energy: -90.522 Dist. restrs. and SS energy: 19.473 (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: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2747.006602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.006602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.152063 (E_RNA) where: Base-Base interactions energy: -1905.299 where: short stacking energy: -796.443 Base-Backbone interact. energy: -2.763 local terms energy: -842.089960 where: bonds (distance) C4'-P energy: -152.915 bonds (distance) P-C4' energy: -150.548 flat angles C4'-P-C4' energy: -172.795 flat angles P-C4'-P energy: -128.573 tors. eta vs tors. theta energy: -237.258 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: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2614.567568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.567568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.020553 (E_RNA) where: Base-Base interactions energy: -1799.684 where: short stacking energy: -771.198 Base-Backbone interact. energy: -4.044 local terms energy: -814.292683 where: bonds (distance) C4'-P energy: -139.170 bonds (distance) P-C4' energy: -150.416 flat angles C4'-P-C4' energy: -185.590 flat angles P-C4'-P energy: -112.274 tors. eta vs tors. theta energy: -226.843 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2522.035170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.035170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.597437 (E_RNA) where: Base-Base interactions energy: -1727.295 where: short stacking energy: -733.617 Base-Backbone interact. energy: -5.098 local terms energy: -802.205009 where: bonds (distance) C4'-P energy: -143.707 bonds (distance) P-C4' energy: -152.399 flat angles C4'-P-C4' energy: -169.826 flat angles P-C4'-P energy: -116.559 tors. eta vs tors. theta energy: -219.714 Dist. restrs. and SS energy: 12.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2424.856552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.856552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.773752 (E_RNA) where: Base-Base interactions energy: -1688.183 where: short stacking energy: -710.529 Base-Backbone interact. energy: 3.219 local terms energy: -747.809367 where: bonds (distance) C4'-P energy: -148.863 bonds (distance) P-C4' energy: -144.015 flat angles C4'-P-C4' energy: -173.208 flat angles P-C4'-P energy: -73.751 tors. eta vs tors. theta energy: -207.973 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2348.640960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.640960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.260013 (E_RNA) where: Base-Base interactions energy: -1604.317 where: short stacking energy: -649.031 Base-Backbone interact. energy: -3.516 local terms energy: -749.426557 where: bonds (distance) C4'-P energy: -145.409 bonds (distance) P-C4' energy: -148.769 flat angles C4'-P-C4' energy: -160.617 flat angles P-C4'-P energy: -106.902 tors. eta vs tors. theta energy: -187.729 Dist. restrs. and SS energy: 8.619 (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: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2219.368714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.368714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.478595 (E_RNA) where: Base-Base interactions energy: -1521.243 where: short stacking energy: -611.068 Base-Backbone interact. energy: 3.155 local terms energy: -709.390404 where: bonds (distance) C4'-P energy: -147.837 bonds (distance) P-C4' energy: -145.052 flat angles C4'-P-C4' energy: -135.883 flat angles P-C4'-P energy: -97.552 tors. eta vs tors. theta energy: -183.067 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -2125.433111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.433111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.666185 (E_RNA) where: Base-Base interactions energy: -1525.483 where: short stacking energy: -617.230 Base-Backbone interact. energy: -4.960 local terms energy: -611.223335 where: bonds (distance) C4'-P energy: -101.994 bonds (distance) P-C4' energy: -123.535 flat angles C4'-P-C4' energy: -128.936 flat angles P-C4'-P energy: -92.804 tors. eta vs tors. theta energy: -163.954 Dist. restrs. and SS energy: 16.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1933.356219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.356219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.479992 (E_RNA) where: Base-Base interactions energy: -1341.347 where: short stacking energy: -561.779 Base-Backbone interact. energy: 5.417 local terms energy: -604.549936 where: bonds (distance) C4'-P energy: -123.940 bonds (distance) P-C4' energy: -140.321 flat angles C4'-P-C4' energy: -136.884 flat angles P-C4'-P energy: -74.141 tors. eta vs tors. theta energy: -129.263 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1792.815180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.815180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.405865 (E_RNA) where: Base-Base interactions energy: -1244.877 where: short stacking energy: -477.833 Base-Backbone interact. energy: 0.776 local terms energy: -562.304288 where: bonds (distance) C4'-P energy: -129.094 bonds (distance) P-C4' energy: -124.416 flat angles C4'-P-C4' energy: -114.743 flat angles P-C4'-P energy: -74.182 tors. eta vs tors. theta energy: -119.870 Dist. restrs. and SS energy: 13.591 (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: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1593.393634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.393634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.825787 (E_RNA) where: Base-Base interactions energy: -1048.251 where: short stacking energy: -414.906 Base-Backbone interact. energy: -0.042 local terms energy: -570.532761 where: bonds (distance) C4'-P energy: -114.710 bonds (distance) P-C4' energy: -119.641 flat angles C4'-P-C4' energy: -139.041 flat angles P-C4'-P energy: -88.969 tors. eta vs tors. theta energy: -108.172 Dist. restrs. and SS energy: 25.432 (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: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2753.345482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.345482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.183503 (E_RNA) where: Base-Base interactions energy: -1903.892 where: short stacking energy: -820.230 Base-Backbone interact. energy: 1.866 local terms energy: -853.158246 where: bonds (distance) C4'-P energy: -151.911 bonds (distance) P-C4' energy: -162.893 flat angles C4'-P-C4' energy: -182.624 flat angles P-C4'-P energy: -118.464 tors. eta vs tors. theta energy: -237.266 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2590.637095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.637095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.209329 (E_RNA) where: Base-Base interactions energy: -1774.664 where: short stacking energy: -772.387 Base-Backbone interact. energy: -0.783 local terms energy: -817.762141 where: bonds (distance) C4'-P energy: -155.609 bonds (distance) P-C4' energy: -157.838 flat angles C4'-P-C4' energy: -175.282 flat angles P-C4'-P energy: -93.237 tors. eta vs tors. theta energy: -235.796 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2529.743166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.743166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.156866 (E_RNA) where: Base-Base interactions energy: -1727.814 where: short stacking energy: -738.168 Base-Backbone interact. energy: -2.547 local terms energy: -814.795952 where: bonds (distance) C4'-P energy: -156.361 bonds (distance) P-C4' energy: -147.746 flat angles C4'-P-C4' energy: -175.165 flat angles P-C4'-P energy: -117.424 tors. eta vs tors. theta energy: -218.099 Dist. restrs. and SS energy: 15.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2417.549438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.549438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.281888 (E_RNA) where: Base-Base interactions energy: -1685.457 where: short stacking energy: -699.272 Base-Backbone interact. energy: 2.443 local terms energy: -740.267029 where: bonds (distance) C4'-P energy: -148.253 bonds (distance) P-C4' energy: -138.271 flat angles C4'-P-C4' energy: -157.864 flat angles P-C4'-P energy: -100.826 tors. eta vs tors. theta energy: -195.053 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2307.497798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.497798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.932966 (E_RNA) where: Base-Base interactions energy: -1553.003 where: short stacking energy: -648.655 Base-Backbone interact. energy: -1.535 local terms energy: -755.394277 where: bonds (distance) C4'-P energy: -157.766 bonds (distance) P-C4' energy: -153.299 flat angles C4'-P-C4' energy: -160.870 flat angles P-C4'-P energy: -110.661 tors. eta vs tors. theta energy: -172.798 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2257.461532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.461532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.691350 (E_RNA) where: Base-Base interactions energy: -1573.692 where: short stacking energy: -638.789 Base-Backbone interact. energy: -3.497 local terms energy: -690.502021 where: bonds (distance) C4'-P energy: -133.752 bonds (distance) P-C4' energy: -128.736 flat angles C4'-P-C4' energy: -161.526 flat angles P-C4'-P energy: -89.567 tors. eta vs tors. theta energy: -176.921 Dist. restrs. and SS energy: 10.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2153.206844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.206844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.178698 (E_RNA) where: Base-Base interactions energy: -1487.250 where: short stacking energy: -615.151 Base-Backbone interact. energy: -1.667 local terms energy: -674.262054 where: bonds (distance) C4'-P energy: -119.996 bonds (distance) P-C4' energy: -133.413 flat angles C4'-P-C4' energy: -140.325 flat angles P-C4'-P energy: -93.497 tors. eta vs tors. theta energy: -187.032 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1827.843880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.843880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.958252 (E_RNA) where: Base-Base interactions energy: -1259.970 where: short stacking energy: -507.550 Base-Backbone interact. energy: -2.964 local terms energy: -580.023550 where: bonds (distance) C4'-P energy: -117.449 bonds (distance) P-C4' energy: -143.173 flat angles C4'-P-C4' energy: -130.540 flat angles P-C4'-P energy: -82.707 tors. eta vs tors. theta energy: -106.155 Dist. restrs. and SS energy: 15.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1790.085223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.085223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.284237 (E_RNA) where: Base-Base interactions energy: -1250.187 where: short stacking energy: -515.126 Base-Backbone interact. energy: -1.640 local terms energy: -552.456743 where: bonds (distance) C4'-P energy: -115.472 bonds (distance) P-C4' energy: -114.290 flat angles C4'-P-C4' energy: -124.552 flat angles P-C4'-P energy: -78.660 tors. eta vs tors. theta energy: -119.482 Dist. restrs. and SS energy: 14.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1607.230742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.230742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.831724 (E_RNA) where: Base-Base interactions energy: -1113.921 where: short stacking energy: -463.430 Base-Backbone interact. energy: -0.444 local terms energy: -519.466004 where: bonds (distance) C4'-P energy: -122.725 bonds (distance) P-C4' energy: -103.857 flat angles C4'-P-C4' energy: -123.798 flat angles P-C4'-P energy: -58.461 tors. eta vs tors. theta energy: -110.625 Dist. restrs. and SS energy: 26.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2733.332368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.332368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.639049 (E_RNA) where: Base-Base interactions energy: -1868.052 where: short stacking energy: -787.781 Base-Backbone interact. energy: -1.849 local terms energy: -865.738249 where: bonds (distance) C4'-P energy: -167.907 bonds (distance) P-C4' energy: -153.842 flat angles C4'-P-C4' energy: -186.695 flat angles P-C4'-P energy: -128.047 tors. eta vs tors. theta energy: -229.248 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: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2612.280090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.280090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.977954 (E_RNA) where: Base-Base interactions energy: -1780.539 where: short stacking energy: -759.822 Base-Backbone interact. energy: -1.771 local terms energy: -831.668387 where: bonds (distance) C4'-P energy: -158.569 bonds (distance) P-C4' energy: -154.837 flat angles C4'-P-C4' energy: -183.060 flat angles P-C4'-P energy: -114.550 tors. eta vs tors. theta energy: -220.652 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: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2501.244753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.244753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.602506 (E_RNA) where: Base-Base interactions energy: -1740.211 where: short stacking energy: -735.192 Base-Backbone interact. energy: -4.863 local terms energy: -771.528287 where: bonds (distance) C4'-P energy: -146.052 bonds (distance) P-C4' energy: -138.718 flat angles C4'-P-C4' energy: -166.773 flat angles P-C4'-P energy: -104.404 tors. eta vs tors. theta energy: -215.581 Dist. restrs. and SS energy: 15.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2448.467771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.467771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.989355 (E_RNA) where: Base-Base interactions energy: -1716.529 where: short stacking energy: -703.380 Base-Backbone interact. energy: 1.953 local terms energy: -741.413820 where: bonds (distance) C4'-P energy: -137.648 bonds (distance) P-C4' energy: -141.990 flat angles C4'-P-C4' energy: -151.369 flat angles P-C4'-P energy: -117.914 tors. eta vs tors. theta energy: -192.493 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2313.244411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.244411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.816769 (E_RNA) where: Base-Base interactions energy: -1608.666 where: short stacking energy: -685.125 Base-Backbone interact. energy: -2.121 local terms energy: -705.029867 where: bonds (distance) C4'-P energy: -132.317 bonds (distance) P-C4' energy: -137.072 flat angles C4'-P-C4' energy: -149.894 flat angles P-C4'-P energy: -92.433 tors. eta vs tors. theta energy: -193.314 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -2234.110277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.110277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.484028 (E_RNA) where: Base-Base interactions energy: -1546.906 where: short stacking energy: -637.684 Base-Backbone interact. energy: 1.973 local terms energy: -697.550809 where: bonds (distance) C4'-P energy: -134.969 bonds (distance) P-C4' energy: -149.747 flat angles C4'-P-C4' energy: -147.399 flat angles P-C4'-P energy: -86.046 tors. eta vs tors. theta energy: -179.389 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -2118.302246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.302246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.134890 (E_RNA) where: Base-Base interactions energy: -1474.132 where: short stacking energy: -570.501 Base-Backbone interact. energy: 3.234 local terms energy: -655.236461 where: bonds (distance) C4'-P energy: -131.692 bonds (distance) P-C4' energy: -117.792 flat angles C4'-P-C4' energy: -147.951 flat angles P-C4'-P energy: -100.759 tors. eta vs tors. theta energy: -157.042 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1771.937438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.937438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.558096 (E_RNA) where: Base-Base interactions energy: -1200.130 where: short stacking energy: -494.907 Base-Backbone interact. energy: -0.250 local terms energy: -584.177682 where: bonds (distance) C4'-P energy: -136.997 bonds (distance) P-C4' energy: -136.987 flat angles C4'-P-C4' energy: -126.233 flat angles P-C4'-P energy: -72.212 tors. eta vs tors. theta energy: -111.749 Dist. restrs. and SS energy: 12.621 (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: 105 Temperature: 1.300000 Total energy: -1791.713727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.713727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.820531 (E_RNA) where: Base-Base interactions energy: -1218.078 where: short stacking energy: -476.470 Base-Backbone interact. energy: 4.600 local terms energy: -592.342521 where: bonds (distance) C4'-P energy: -130.559 bonds (distance) P-C4' energy: -124.159 flat angles C4'-P-C4' energy: -121.186 flat angles P-C4'-P energy: -92.335 tors. eta vs tors. theta energy: -124.104 Dist. restrs. and SS energy: 14.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1601.354560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.354560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.590706 (E_RNA) where: Base-Base interactions energy: -1088.698 where: short stacking energy: -434.928 Base-Backbone interact. energy: -2.851 local terms energy: -539.041427 where: bonds (distance) C4'-P energy: -124.202 bonds (distance) P-C4' energy: -121.446 flat angles C4'-P-C4' energy: -128.155 flat angles P-C4'-P energy: -74.102 tors. eta vs tors. theta energy: -91.136 Dist. restrs. and SS energy: 29.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2727.863139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.863139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.536488 (E_RNA) where: Base-Base interactions energy: -1867.267 where: short stacking energy: -811.007 Base-Backbone interact. energy: -0.276 local terms energy: -861.993451 where: bonds (distance) C4'-P energy: -148.685 bonds (distance) P-C4' energy: -151.511 flat angles C4'-P-C4' energy: -188.643 flat angles P-C4'-P energy: -125.934 tors. eta vs tors. theta energy: -247.221 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2616.250637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.250637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.640278 (E_RNA) where: Base-Base interactions energy: -1799.824 where: short stacking energy: -763.577 Base-Backbone interact. energy: -2.483 local terms energy: -816.333493 where: bonds (distance) C4'-P energy: -141.848 bonds (distance) P-C4' energy: -161.971 flat angles C4'-P-C4' energy: -159.520 flat angles P-C4'-P energy: -130.913 tors. eta vs tors. theta energy: -222.081 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2556.253379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.253379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.375416 (E_RNA) where: Base-Base interactions energy: -1785.425 where: short stacking energy: -755.362 Base-Backbone interact. energy: -6.113 local terms energy: -780.837668 where: bonds (distance) C4'-P energy: -134.185 bonds (distance) P-C4' energy: -164.431 flat angles C4'-P-C4' energy: -165.855 flat angles P-C4'-P energy: -91.296 tors. eta vs tors. theta energy: -225.071 Dist. restrs. and SS energy: 16.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2424.540762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.540762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.546089 (E_RNA) where: Base-Base interactions energy: -1691.493 where: short stacking energy: -662.003 Base-Backbone interact. energy: -1.803 local terms energy: -734.250121 where: bonds (distance) C4'-P energy: -131.036 bonds (distance) P-C4' energy: -161.496 flat angles C4'-P-C4' energy: -156.878 flat angles P-C4'-P energy: -104.760 tors. eta vs tors. theta energy: -180.081 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2307.142000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.142000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.302938 (E_RNA) where: Base-Base interactions energy: -1605.716 where: short stacking energy: -673.093 Base-Backbone interact. energy: -4.210 local terms energy: -700.377163 where: bonds (distance) C4'-P energy: -129.889 bonds (distance) P-C4' energy: -129.848 flat angles C4'-P-C4' energy: -163.003 flat angles P-C4'-P energy: -80.253 tors. eta vs tors. theta energy: -197.385 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: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2258.204933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.204933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.308314 (E_RNA) where: Base-Base interactions energy: -1512.976 where: short stacking energy: -641.577 Base-Backbone interact. energy: 1.278 local terms energy: -752.610313 where: bonds (distance) C4'-P energy: -149.678 bonds (distance) P-C4' energy: -140.959 flat angles C4'-P-C4' energy: -164.727 flat angles P-C4'-P energy: -104.837 tors. eta vs tors. theta energy: -192.410 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -2125.969120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.969120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.734127 (E_RNA) where: Base-Base interactions energy: -1462.391 where: short stacking energy: -567.080 Base-Backbone interact. energy: -0.486 local terms energy: -676.857184 where: bonds (distance) C4'-P energy: -139.398 bonds (distance) P-C4' energy: -130.701 flat angles C4'-P-C4' energy: -156.232 flat angles P-C4'-P energy: -95.351 tors. eta vs tors. theta energy: -155.175 Dist. restrs. and SS energy: 13.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1822.774660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.774660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.526927 (E_RNA) where: Base-Base interactions energy: -1237.407 where: short stacking energy: -496.642 Base-Backbone interact. energy: 0.098 local terms energy: -599.217934 where: bonds (distance) C4'-P energy: -126.188 bonds (distance) P-C4' energy: -133.652 flat angles C4'-P-C4' energy: -124.588 flat angles P-C4'-P energy: -84.356 tors. eta vs tors. theta energy: -130.434 Dist. restrs. and SS energy: 13.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1764.364662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.364662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.212481 (E_RNA) where: Base-Base interactions energy: -1199.675 where: short stacking energy: -476.397 Base-Backbone interact. energy: 2.357 local terms energy: -583.894258 where: bonds (distance) C4'-P energy: -133.090 bonds (distance) P-C4' energy: -116.218 flat angles C4'-P-C4' energy: -139.173 flat angles P-C4'-P energy: -89.861 tors. eta vs tors. theta energy: -105.552 Dist. restrs. and SS energy: 16.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1664.623811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.623811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.887815 (E_RNA) where: Base-Base interactions energy: -1160.370 where: short stacking energy: -448.860 Base-Backbone interact. energy: -4.432 local terms energy: -523.085062 where: bonds (distance) C4'-P energy: -102.345 bonds (distance) P-C4' energy: -123.216 flat angles C4'-P-C4' energy: -121.720 flat angles P-C4'-P energy: -71.571 tors. eta vs tors. theta energy: -104.234 Dist. restrs. and SS energy: 23.264 (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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2735.272603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.272603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.250111 (E_RNA) where: Base-Base interactions energy: -1870.984 where: short stacking energy: -820.482 Base-Backbone interact. energy: -3.859 local terms energy: -862.406873 where: bonds (distance) C4'-P energy: -147.517 bonds (distance) P-C4' energy: -163.651 flat angles C4'-P-C4' energy: -181.130 flat angles P-C4'-P energy: -129.088 tors. eta vs tors. theta energy: -241.021 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: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2614.800225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.800225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.660498 (E_RNA) where: Base-Base interactions energy: -1808.811 where: short stacking energy: -770.759 Base-Backbone interact. energy: -1.660 local terms energy: -808.189265 where: bonds (distance) C4'-P energy: -158.543 bonds (distance) P-C4' energy: -140.478 flat angles C4'-P-C4' energy: -178.969 flat angles P-C4'-P energy: -103.343 tors. eta vs tors. theta energy: -226.857 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2546.891907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.891907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.584474 (E_RNA) where: Base-Base interactions energy: -1782.205 where: short stacking energy: -746.992 Base-Backbone interact. energy: 0.726 local terms energy: -782.105262 where: bonds (distance) C4'-P energy: -132.685 bonds (distance) P-C4' energy: -143.527 flat angles C4'-P-C4' energy: -167.797 flat angles P-C4'-P energy: -116.582 tors. eta vs tors. theta energy: -221.515 Dist. restrs. and SS energy: 16.693 (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: 107 Temperature: 1.050000 Total energy: -2399.881061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.881061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.978664 (E_RNA) where: Base-Base interactions energy: -1646.444 where: short stacking energy: -724.615 Base-Backbone interact. energy: 0.893 local terms energy: -756.427044 where: bonds (distance) C4'-P energy: -140.753 bonds (distance) P-C4' energy: -131.884 flat angles C4'-P-C4' energy: -162.521 flat angles P-C4'-P energy: -120.027 tors. eta vs tors. theta energy: -201.242 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -2331.737897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.737897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.580740 (E_RNA) where: Base-Base interactions energy: -1605.493 where: short stacking energy: -666.281 Base-Backbone interact. energy: -5.458 local terms energy: -725.629686 where: bonds (distance) C4'-P energy: -136.973 bonds (distance) P-C4' energy: -144.329 flat angles C4'-P-C4' energy: -156.080 flat angles P-C4'-P energy: -102.357 tors. eta vs tors. theta energy: -185.891 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -2262.708311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.708311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.592169 (E_RNA) where: Base-Base interactions energy: -1529.684 where: short stacking energy: -646.610 Base-Backbone interact. energy: 4.250 local terms energy: -745.157278 where: bonds (distance) C4'-P energy: -148.564 bonds (distance) P-C4' energy: -157.481 flat angles C4'-P-C4' energy: -155.248 flat angles P-C4'-P energy: -95.817 tors. eta vs tors. theta energy: -188.048 Dist. restrs. and SS energy: 7.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -2069.339926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.339926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.710995 (E_RNA) where: Base-Base interactions energy: -1417.460 where: short stacking energy: -564.617 Base-Backbone interact. energy: -1.543 local terms energy: -656.707319 where: bonds (distance) C4'-P energy: -118.463 bonds (distance) P-C4' energy: -139.857 flat angles C4'-P-C4' energy: -138.291 flat angles P-C4'-P energy: -102.557 tors. eta vs tors. theta energy: -157.539 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1918.196739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.196739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.016891 (E_RNA) where: Base-Base interactions energy: -1336.825 where: short stacking energy: -507.783 Base-Backbone interact. energy: 3.872 local terms energy: -594.063508 where: bonds (distance) C4'-P energy: -112.504 bonds (distance) P-C4' energy: -150.888 flat angles C4'-P-C4' energy: -143.803 flat angles P-C4'-P energy: -72.464 tors. eta vs tors. theta energy: -114.404 Dist. restrs. and SS energy: 8.820 (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: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1722.474009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.474009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.901855 (E_RNA) where: Base-Base interactions energy: -1175.653 where: short stacking energy: -488.613 Base-Backbone interact. energy: -0.473 local terms energy: -570.775715 where: bonds (distance) C4'-P energy: -110.622 bonds (distance) P-C4' energy: -136.333 flat angles C4'-P-C4' energy: -132.830 flat angles P-C4'-P energy: -70.037 tors. eta vs tors. theta energy: -120.953 Dist. restrs. and SS energy: 24.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1613.343714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.343714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.241520 (E_RNA) where: Base-Base interactions energy: -1082.545 where: short stacking energy: -419.819 Base-Backbone interact. energy: 0.624 local terms energy: -547.319553 where: bonds (distance) C4'-P energy: -119.742 bonds (distance) P-C4' energy: -138.701 flat angles C4'-P-C4' energy: -130.522 flat angles P-C4'-P energy: -72.073 tors. eta vs tors. theta energy: -86.281 Dist. restrs. and SS energy: 15.898 (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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2708.242874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.242874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.554623 (E_RNA) where: Base-Base interactions energy: -1834.605 where: short stacking energy: -790.044 Base-Backbone interact. energy: -4.678 local terms energy: -870.272281 where: bonds (distance) C4'-P energy: -164.155 bonds (distance) P-C4' energy: -157.316 flat angles C4'-P-C4' energy: -187.926 flat angles P-C4'-P energy: -124.513 tors. eta vs tors. theta energy: -236.363 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: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2600.149234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.149234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.533119 (E_RNA) where: Base-Base interactions energy: -1793.585 where: short stacking energy: -778.743 Base-Backbone interact. energy: 1.467 local terms energy: -811.414919 where: bonds (distance) C4'-P energy: -144.909 bonds (distance) P-C4' energy: -164.513 flat angles C4'-P-C4' energy: -167.613 flat angles P-C4'-P energy: -112.671 tors. eta vs tors. theta energy: -221.710 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: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2545.173251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.173251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.685682 (E_RNA) where: Base-Base interactions energy: -1779.253 where: short stacking energy: -742.975 Base-Backbone interact. energy: -2.019 local terms energy: -779.413514 where: bonds (distance) C4'-P energy: -122.474 bonds (distance) P-C4' energy: -145.194 flat angles C4'-P-C4' energy: -182.363 flat angles P-C4'-P energy: -111.429 tors. eta vs tors. theta energy: -217.954 Dist. restrs. and SS energy: 15.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2409.763474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.763474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.845139 (E_RNA) where: Base-Base interactions energy: -1663.122 where: short stacking energy: -705.547 Base-Backbone interact. energy: -0.860 local terms energy: -748.863142 where: bonds (distance) C4'-P energy: -139.882 bonds (distance) P-C4' energy: -137.063 flat angles C4'-P-C4' energy: -163.675 flat angles P-C4'-P energy: -101.644 tors. eta vs tors. theta energy: -206.600 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2319.459579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.459579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.300706 (E_RNA) where: Base-Base interactions energy: -1605.034 where: short stacking energy: -654.688 Base-Backbone interact. energy: -3.716 local terms energy: -716.550516 where: bonds (distance) C4'-P energy: -132.483 bonds (distance) P-C4' energy: -162.562 flat angles C4'-P-C4' energy: -152.347 flat angles P-C4'-P energy: -97.772 tors. eta vs tors. theta energy: -171.387 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2282.883729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.883729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.685173 (E_RNA) where: Base-Base interactions energy: -1593.797 where: short stacking energy: -654.428 Base-Backbone interact. energy: 3.332 local terms energy: -698.220065 where: bonds (distance) C4'-P energy: -134.448 bonds (distance) P-C4' energy: -135.203 flat angles C4'-P-C4' energy: -159.814 flat angles P-C4'-P energy: -85.091 tors. eta vs tors. theta energy: -183.665 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -2046.409144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.409144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.191721 (E_RNA) where: Base-Base interactions energy: -1424.355 where: short stacking energy: -562.538 Base-Backbone interact. energy: -0.650 local terms energy: -632.187013 where: bonds (distance) C4'-P energy: -127.166 bonds (distance) P-C4' energy: -146.897 flat angles C4'-P-C4' energy: -131.087 flat angles P-C4'-P energy: -83.429 tors. eta vs tors. theta energy: -143.608 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1917.224430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.224430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.599120 (E_RNA) where: Base-Base interactions energy: -1343.935 where: short stacking energy: -543.539 Base-Backbone interact. energy: 10.390 local terms energy: -593.054257 where: bonds (distance) C4'-P energy: -110.882 bonds (distance) P-C4' energy: -115.736 flat angles C4'-P-C4' energy: -132.024 flat angles P-C4'-P energy: -93.303 tors. eta vs tors. theta energy: -141.109 Dist. restrs. and SS energy: 9.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1743.168905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.168905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.223861 (E_RNA) where: Base-Base interactions energy: -1188.803 where: short stacking energy: -475.471 Base-Backbone interact. energy: 0.809 local terms energy: -567.229597 where: bonds (distance) C4'-P energy: -101.352 bonds (distance) P-C4' energy: -122.750 flat angles C4'-P-C4' energy: -142.928 flat angles P-C4'-P energy: -78.659 tors. eta vs tors. theta energy: -121.540 Dist. restrs. and SS energy: 12.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1598.712546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.712546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.492817 (E_RNA) where: Base-Base interactions energy: -1113.145 where: short stacking energy: -435.841 Base-Backbone interact. energy: 5.355 local terms energy: -505.703057 where: bonds (distance) C4'-P energy: -105.896 bonds (distance) P-C4' energy: -118.382 flat angles C4'-P-C4' energy: -108.526 flat angles P-C4'-P energy: -78.424 tors. eta vs tors. theta energy: -94.475 Dist. restrs. and SS energy: 14.780 (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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2713.781010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.781010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.629312 (E_RNA) where: Base-Base interactions energy: -1854.970 where: short stacking energy: -782.424 Base-Backbone interact. energy: -2.754 local terms energy: -857.905876 where: bonds (distance) C4'-P energy: -153.499 bonds (distance) P-C4' energy: -161.173 flat angles C4'-P-C4' energy: -174.537 flat angles P-C4'-P energy: -130.361 tors. eta vs tors. theta energy: -238.336 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2606.760208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.760208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.429706 (E_RNA) where: Base-Base interactions energy: -1784.126 where: short stacking energy: -775.554 Base-Backbone interact. energy: -2.449 local terms energy: -823.854510 where: bonds (distance) C4'-P energy: -149.656 bonds (distance) P-C4' energy: -139.180 flat angles C4'-P-C4' energy: -181.649 flat angles P-C4'-P energy: -120.158 tors. eta vs tors. theta energy: -233.211 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2521.571747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.571747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.535104 (E_RNA) where: Base-Base interactions energy: -1743.044 where: short stacking energy: -749.234 Base-Backbone interact. energy: 7.103 local terms energy: -798.593708 where: bonds (distance) C4'-P energy: -149.805 bonds (distance) P-C4' energy: -144.771 flat angles C4'-P-C4' energy: -169.222 flat angles P-C4'-P energy: -115.183 tors. eta vs tors. theta energy: -219.612 Dist. restrs. and SS energy: 12.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2466.006942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.006942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.434022 (E_RNA) where: Base-Base interactions energy: -1694.143 where: short stacking energy: -695.326 Base-Backbone interact. energy: 1.739 local terms energy: -776.030041 where: bonds (distance) C4'-P energy: -135.714 bonds (distance) P-C4' energy: -153.260 flat angles C4'-P-C4' energy: -169.771 flat angles P-C4'-P energy: -111.536 tors. eta vs tors. theta energy: -205.749 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: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2321.359958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.359958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.078784 (E_RNA) where: Base-Base interactions energy: -1638.558 where: short stacking energy: -669.972 Base-Backbone interact. energy: -0.821 local terms energy: -690.699944 where: bonds (distance) C4'-P energy: -116.855 bonds (distance) P-C4' energy: -140.994 flat angles C4'-P-C4' energy: -150.912 flat angles P-C4'-P energy: -94.849 tors. eta vs tors. theta energy: -187.090 Dist. restrs. and SS energy: 8.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -2185.702517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.702517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.995102 (E_RNA) where: Base-Base interactions energy: -1508.152 where: short stacking energy: -624.312 Base-Backbone interact. energy: 0.606 local terms energy: -683.449096 where: bonds (distance) C4'-P energy: -148.920 bonds (distance) P-C4' energy: -135.027 flat angles C4'-P-C4' energy: -131.307 flat angles P-C4'-P energy: -89.899 tors. eta vs tors. theta energy: -178.296 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -2063.302837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.302837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.757947 (E_RNA) where: Base-Base interactions energy: -1425.481 where: short stacking energy: -585.311 Base-Backbone interact. energy: -1.363 local terms energy: -648.913999 where: bonds (distance) C4'-P energy: -121.331 bonds (distance) P-C4' energy: -121.821 flat angles C4'-P-C4' energy: -153.193 flat angles P-C4'-P energy: -98.661 tors. eta vs tors. theta energy: -153.909 Dist. restrs. and SS energy: 12.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1982.805663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.805663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.034298 (E_RNA) where: Base-Base interactions energy: -1387.312 where: short stacking energy: -557.591 Base-Backbone interact. energy: -3.531 local terms energy: -606.191088 where: bonds (distance) C4'-P energy: -118.486 bonds (distance) P-C4' energy: -118.115 flat angles C4'-P-C4' energy: -141.660 flat angles P-C4'-P energy: -88.168 tors. eta vs tors. theta energy: -139.761 Dist. restrs. and SS energy: 14.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1762.540206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.540206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.751208 (E_RNA) where: Base-Base interactions energy: -1184.756 where: short stacking energy: -470.075 Base-Backbone interact. energy: 2.735 local terms energy: -602.730018 where: bonds (distance) C4'-P energy: -136.112 bonds (distance) P-C4' energy: -130.404 flat angles C4'-P-C4' energy: -126.008 flat angles P-C4'-P energy: -88.019 tors. eta vs tors. theta energy: -122.187 Dist. restrs. and SS energy: 22.211 (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: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1636.253652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.253652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.166518 (E_RNA) where: Base-Base interactions energy: -1124.572 where: short stacking energy: -456.470 Base-Backbone interact. energy: -2.213 local terms energy: -529.381414 where: bonds (distance) C4'-P energy: -119.469 bonds (distance) P-C4' energy: -110.495 flat angles C4'-P-C4' energy: -126.315 flat angles P-C4'-P energy: -70.297 tors. eta vs tors. theta energy: -102.805 Dist. restrs. and SS energy: 19.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2737.216784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.216784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.092110 (E_RNA) where: Base-Base interactions energy: -1892.370 where: short stacking energy: -796.570 Base-Backbone interact. energy: -0.671 local terms energy: -846.051100 where: bonds (distance) C4'-P energy: -153.878 bonds (distance) P-C4' energy: -143.540 flat angles C4'-P-C4' energy: -183.660 flat angles P-C4'-P energy: -122.390 tors. eta vs tors. theta energy: -242.582 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2563.615473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.615473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.471102 (E_RNA) where: Base-Base interactions energy: -1746.615 where: short stacking energy: -733.858 Base-Backbone interact. energy: -3.857 local terms energy: -816.998465 where: bonds (distance) C4'-P energy: -143.994 bonds (distance) P-C4' energy: -157.872 flat angles C4'-P-C4' energy: -169.259 flat angles P-C4'-P energy: -130.196 tors. eta vs tors. theta energy: -215.677 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: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2477.707014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.707014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.319461 (E_RNA) where: Base-Base interactions energy: -1703.103 where: short stacking energy: -704.360 Base-Backbone interact. energy: -3.738 local terms energy: -785.478930 where: bonds (distance) C4'-P energy: -131.871 bonds (distance) P-C4' energy: -159.945 flat angles C4'-P-C4' energy: -169.296 flat angles P-C4'-P energy: -115.034 tors. eta vs tors. theta energy: -209.332 Dist. restrs. and SS energy: 14.612 (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: 110 Temperature: 1.050000 Total energy: -2478.337329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.337329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.267495 (E_RNA) where: Base-Base interactions energy: -1703.635 where: short stacking energy: -714.591 Base-Backbone interact. energy: -1.286 local terms energy: -775.346630 where: bonds (distance) C4'-P energy: -137.557 bonds (distance) P-C4' energy: -140.571 flat angles C4'-P-C4' energy: -171.763 flat angles P-C4'-P energy: -109.402 tors. eta vs tors. theta energy: -216.054 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: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2270.165349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.165349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.805599 (E_RNA) where: Base-Base interactions energy: -1571.017 where: short stacking energy: -618.784 Base-Backbone interact. energy: -0.948 local terms energy: -705.840106 where: bonds (distance) C4'-P energy: -141.844 bonds (distance) P-C4' energy: -144.023 flat angles C4'-P-C4' energy: -152.376 flat angles P-C4'-P energy: -96.363 tors. eta vs tors. theta energy: -171.234 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -2230.541904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.541904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.436174 (E_RNA) where: Base-Base interactions energy: -1536.185 where: short stacking energy: -626.969 Base-Backbone interact. energy: -2.140 local terms energy: -702.111222 where: bonds (distance) C4'-P energy: -140.975 bonds (distance) P-C4' energy: -125.010 flat angles C4'-P-C4' energy: -160.774 flat angles P-C4'-P energy: -92.834 tors. eta vs tors. theta energy: -182.518 Dist. restrs. and SS energy: 9.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -2082.782921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.782921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.082243 (E_RNA) where: Base-Base interactions energy: -1444.186 where: short stacking energy: -601.564 Base-Backbone interact. energy: 2.773 local terms energy: -652.668727 where: bonds (distance) C4'-P energy: -125.791 bonds (distance) P-C4' energy: -122.935 flat angles C4'-P-C4' energy: -146.619 flat angles P-C4'-P energy: -90.641 tors. eta vs tors. theta energy: -166.682 Dist. restrs. and SS energy: 11.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1994.977704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.977704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.662273 (E_RNA) where: Base-Base interactions energy: -1348.364 where: short stacking energy: -552.596 Base-Backbone interact. energy: -3.779 local terms energy: -652.520110 where: bonds (distance) C4'-P energy: -140.977 bonds (distance) P-C4' energy: -139.807 flat angles C4'-P-C4' energy: -141.061 flat angles P-C4'-P energy: -82.795 tors. eta vs tors. theta energy: -147.879 Dist. restrs. and SS energy: 9.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1792.009191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.009191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.987398 (E_RNA) where: Base-Base interactions energy: -1230.230 where: short stacking energy: -486.522 Base-Backbone interact. energy: -1.413 local terms energy: -573.343975 where: bonds (distance) C4'-P energy: -112.075 bonds (distance) P-C4' energy: -126.821 flat angles C4'-P-C4' energy: -142.690 flat angles P-C4'-P energy: -72.993 tors. eta vs tors. theta energy: -118.765 Dist. restrs. and SS energy: 12.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1628.243322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.243322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.297643 (E_RNA) where: Base-Base interactions energy: -1094.498 where: short stacking energy: -435.651 Base-Backbone interact. energy: -3.127 local terms energy: -556.672717 where: bonds (distance) C4'-P energy: -126.439 bonds (distance) P-C4' energy: -128.561 flat angles C4'-P-C4' energy: -114.978 flat angles P-C4'-P energy: -82.919 tors. eta vs tors. theta energy: -103.775 Dist. restrs. and SS energy: 26.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2724.070485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.070485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.634247 (E_RNA) where: Base-Base interactions energy: -1867.775 where: short stacking energy: -786.082 Base-Backbone interact. energy: 0.333 local terms energy: -857.192312 where: bonds (distance) C4'-P energy: -147.514 bonds (distance) P-C4' energy: -169.273 flat angles C4'-P-C4' energy: -179.788 flat angles P-C4'-P energy: -124.573 tors. eta vs tors. theta energy: -236.044 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2601.227473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.227473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.284133 (E_RNA) where: Base-Base interactions energy: -1820.024 where: short stacking energy: -786.207 Base-Backbone interact. energy: -2.790 local terms energy: -793.469579 where: bonds (distance) C4'-P energy: -149.813 bonds (distance) P-C4' energy: -135.225 flat angles C4'-P-C4' energy: -173.338 flat angles P-C4'-P energy: -109.563 tors. eta vs tors. theta energy: -225.530 Dist. restrs. and SS energy: 15.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2526.702605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.702605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.289914 (E_RNA) where: Base-Base interactions energy: -1727.676 where: short stacking energy: -733.318 Base-Backbone interact. energy: -4.065 local terms energy: -797.548217 where: bonds (distance) C4'-P energy: -154.570 bonds (distance) P-C4' energy: -146.177 flat angles C4'-P-C4' energy: -168.814 flat angles P-C4'-P energy: -114.030 tors. eta vs tors. theta energy: -213.957 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2454.917968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.917968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.623588 (E_RNA) where: Base-Base interactions energy: -1696.374 where: short stacking energy: -730.376 Base-Backbone interact. energy: 1.995 local terms energy: -762.244656 where: bonds (distance) C4'-P energy: -138.318 bonds (distance) P-C4' energy: -152.642 flat angles C4'-P-C4' energy: -162.311 flat angles P-C4'-P energy: -98.504 tors. eta vs tors. theta energy: -210.470 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2303.388187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.388187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.620646 (E_RNA) where: Base-Base interactions energy: -1579.676 where: short stacking energy: -634.727 Base-Backbone interact. energy: -2.962 local terms energy: -732.982734 where: bonds (distance) C4'-P energy: -139.048 bonds (distance) P-C4' energy: -145.376 flat angles C4'-P-C4' energy: -158.155 flat angles P-C4'-P energy: -99.340 tors. eta vs tors. theta energy: -191.064 Dist. restrs. and SS energy: 12.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -2258.567371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.567371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.610057 (E_RNA) where: Base-Base interactions energy: -1557.287 where: short stacking energy: -646.145 Base-Backbone interact. energy: 4.210 local terms energy: -711.532888 where: bonds (distance) C4'-P energy: -135.098 bonds (distance) P-C4' energy: -134.976 flat angles C4'-P-C4' energy: -152.745 flat angles P-C4'-P energy: -97.805 tors. eta vs tors. theta energy: -190.909 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: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -2077.180386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.180386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.226650 (E_RNA) where: Base-Base interactions energy: -1413.645 where: short stacking energy: -596.088 Base-Backbone interact. energy: -0.148 local terms energy: -672.433564 where: bonds (distance) C4'-P energy: -143.560 bonds (distance) P-C4' energy: -126.066 flat angles C4'-P-C4' energy: -136.631 flat angles P-C4'-P energy: -106.569 tors. eta vs tors. theta energy: -159.607 Dist. restrs. and SS energy: 9.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1926.091397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.091397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.221634 (E_RNA) where: Base-Base interactions energy: -1319.853 where: short stacking energy: -551.343 Base-Backbone interact. energy: 2.293 local terms energy: -622.661299 where: bonds (distance) C4'-P energy: -125.505 bonds (distance) P-C4' energy: -135.237 flat angles C4'-P-C4' energy: -147.690 flat angles P-C4'-P energy: -70.450 tors. eta vs tors. theta energy: -143.779 Dist. restrs. and SS energy: 14.130 (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: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1800.621122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.621122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.274538 (E_RNA) where: Base-Base interactions energy: -1254.850 where: short stacking energy: -496.864 Base-Backbone interact. energy: -2.861 local terms energy: -550.563319 where: bonds (distance) C4'-P energy: -108.101 bonds (distance) P-C4' energy: -112.736 flat angles C4'-P-C4' energy: -119.644 flat angles P-C4'-P energy: -86.061 tors. eta vs tors. theta energy: -124.021 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1572.944911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.944911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.319813 (E_RNA) where: Base-Base interactions energy: -1067.768 where: short stacking energy: -406.204 Base-Backbone interact. energy: -2.556 local terms energy: -522.995757 where: bonds (distance) C4'-P energy: -95.078 bonds (distance) P-C4' energy: -130.568 flat angles C4'-P-C4' energy: -115.791 flat angles P-C4'-P energy: -83.112 tors. eta vs tors. theta energy: -98.447 Dist. restrs. and SS energy: 20.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2705.616329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.616329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.549760 (E_RNA) where: Base-Base interactions energy: -1863.253 where: short stacking energy: -801.449 Base-Backbone interact. energy: -0.773 local terms energy: -843.523987 where: bonds (distance) C4'-P energy: -161.318 bonds (distance) P-C4' energy: -155.989 flat angles C4'-P-C4' energy: -188.087 flat angles P-C4'-P energy: -105.515 tors. eta vs tors. theta energy: -232.615 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2566.305747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.305747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.607624 (E_RNA) where: Base-Base interactions energy: -1752.578 where: short stacking energy: -734.784 Base-Backbone interact. energy: -5.347 local terms energy: -823.682638 where: bonds (distance) C4'-P energy: -161.708 bonds (distance) P-C4' energy: -165.363 flat angles C4'-P-C4' energy: -175.668 flat angles P-C4'-P energy: -103.088 tors. eta vs tors. theta energy: -217.856 Dist. restrs. and SS energy: 15.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2551.436532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.436532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.503082 (E_RNA) where: Base-Base interactions energy: -1773.699 where: short stacking energy: -750.235 Base-Backbone interact. energy: -3.374 local terms energy: -777.429676 where: bonds (distance) C4'-P energy: -137.196 bonds (distance) P-C4' energy: -148.129 flat angles C4'-P-C4' energy: -156.907 flat angles P-C4'-P energy: -112.033 tors. eta vs tors. theta energy: -223.165 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: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2483.809615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.809615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.313697 (E_RNA) where: Base-Base interactions energy: -1701.208 where: short stacking energy: -734.524 Base-Backbone interact. energy: -0.613 local terms energy: -784.492297 where: bonds (distance) C4'-P energy: -145.396 bonds (distance) P-C4' energy: -134.932 flat angles C4'-P-C4' energy: -172.254 flat angles P-C4'-P energy: -107.612 tors. eta vs tors. theta energy: -224.299 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2267.306619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.306619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.037830 (E_RNA) where: Base-Base interactions energy: -1540.147 where: short stacking energy: -630.677 Base-Backbone interact. energy: -1.465 local terms energy: -731.426578 where: bonds (distance) C4'-P energy: -127.717 bonds (distance) P-C4' energy: -159.633 flat angles C4'-P-C4' energy: -148.786 flat angles P-C4'-P energy: -102.080 tors. eta vs tors. theta energy: -193.211 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -2277.107622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.107622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.733674 (E_RNA) where: Base-Base interactions energy: -1573.268 where: short stacking energy: -659.692 Base-Backbone interact. energy: -3.774 local terms energy: -707.691433 where: bonds (distance) C4'-P energy: -113.155 bonds (distance) P-C4' energy: -145.114 flat angles C4'-P-C4' energy: -155.005 flat angles P-C4'-P energy: -112.357 tors. eta vs tors. theta energy: -182.060 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -2043.492131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.492131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.664159 (E_RNA) where: Base-Base interactions energy: -1369.560 where: short stacking energy: -588.882 Base-Backbone interact. energy: -0.696 local terms energy: -687.408653 where: bonds (distance) C4'-P energy: -132.377 bonds (distance) P-C4' energy: -140.898 flat angles C4'-P-C4' energy: -148.819 flat angles P-C4'-P energy: -99.577 tors. eta vs tors. theta energy: -165.738 Dist. restrs. and SS energy: 14.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1943.879364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.879364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.310986 (E_RNA) where: Base-Base interactions energy: -1322.840 where: short stacking energy: -532.027 Base-Backbone interact. energy: -3.129 local terms energy: -634.341275 where: bonds (distance) C4'-P energy: -117.033 bonds (distance) P-C4' energy: -155.848 flat angles C4'-P-C4' energy: -136.111 flat angles P-C4'-P energy: -80.203 tors. eta vs tors. theta energy: -145.148 Dist. restrs. and SS energy: 16.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1820.472636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.472636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.836568 (E_RNA) where: Base-Base interactions energy: -1191.264 where: short stacking energy: -471.904 Base-Backbone interact. energy: 4.034 local terms energy: -645.606380 where: bonds (distance) C4'-P energy: -137.899 bonds (distance) P-C4' energy: -141.620 flat angles C4'-P-C4' energy: -143.266 flat angles P-C4'-P energy: -89.892 tors. eta vs tors. theta energy: -132.929 Dist. restrs. and SS energy: 12.364 (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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1665.552470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.552470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.504775 (E_RNA) where: Base-Base interactions energy: -1124.099 where: short stacking energy: -472.272 Base-Backbone interact. energy: -5.159 local terms energy: -555.246391 where: bonds (distance) C4'-P energy: -114.073 bonds (distance) P-C4' energy: -121.964 flat angles C4'-P-C4' energy: -141.370 flat angles P-C4'-P energy: -66.436 tors. eta vs tors. theta energy: -111.402 Dist. restrs. and SS energy: 18.952 (S_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: 113 Temperature: 0.900000 Total energy: -2722.197072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.197072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.260720 (E_RNA) where: Base-Base interactions energy: -1870.421 where: short stacking energy: -804.527 Base-Backbone interact. energy: -0.420 local terms energy: -853.419151 where: bonds (distance) C4'-P energy: -152.197 bonds (distance) P-C4' energy: -156.372 flat angles C4'-P-C4' energy: -176.467 flat angles P-C4'-P energy: -122.046 tors. eta vs tors. theta energy: -246.337 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2567.397012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.397012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.478530 (E_RNA) where: Base-Base interactions energy: -1785.931 where: short stacking energy: -763.445 Base-Backbone interact. energy: -0.281 local terms energy: -798.266359 where: bonds (distance) C4'-P energy: -151.059 bonds (distance) P-C4' energy: -148.744 flat angles C4'-P-C4' energy: -172.032 flat angles P-C4'-P energy: -107.139 tors. eta vs tors. theta energy: -219.292 Dist. restrs. and SS energy: 17.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2522.342373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.342373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.358890 (E_RNA) where: Base-Base interactions energy: -1736.757 where: short stacking energy: -721.623 Base-Backbone interact. energy: 0.642 local terms energy: -788.244092 where: bonds (distance) C4'-P energy: -151.929 bonds (distance) P-C4' energy: -138.118 flat angles C4'-P-C4' energy: -167.278 flat angles P-C4'-P energy: -118.459 tors. eta vs tors. theta energy: -212.460 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: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2461.681350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.681350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.724378 (E_RNA) where: Base-Base interactions energy: -1687.707 where: short stacking energy: -718.819 Base-Backbone interact. energy: -4.582 local terms energy: -771.434869 where: bonds (distance) C4'-P energy: -126.181 bonds (distance) P-C4' energy: -153.114 flat angles C4'-P-C4' energy: -160.541 flat angles P-C4'-P energy: -107.986 tors. eta vs tors. theta energy: -223.613 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2310.321792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.321792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.918325 (E_RNA) where: Base-Base interactions energy: -1570.369 where: short stacking energy: -639.044 Base-Backbone interact. energy: -1.817 local terms energy: -747.732643 where: bonds (distance) C4'-P energy: -134.874 bonds (distance) P-C4' energy: -131.979 flat angles C4'-P-C4' energy: -162.501 flat angles P-C4'-P energy: -118.037 tors. eta vs tors. theta energy: -200.342 Dist. restrs. and SS energy: 9.597 (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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -2246.341345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.341345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.092088 (E_RNA) where: Base-Base interactions energy: -1553.308 where: short stacking energy: -623.887 Base-Backbone interact. energy: 0.367 local terms energy: -700.151469 where: bonds (distance) C4'-P energy: -135.672 bonds (distance) P-C4' energy: -137.342 flat angles C4'-P-C4' energy: -169.120 flat angles P-C4'-P energy: -86.354 tors. eta vs tors. theta energy: -171.663 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -2087.157006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.157006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.287559 (E_RNA) where: Base-Base interactions energy: -1429.757 where: short stacking energy: -588.486 Base-Backbone interact. energy: -2.197 local terms energy: -660.333551 where: bonds (distance) C4'-P energy: -142.769 bonds (distance) P-C4' energy: -116.774 flat angles C4'-P-C4' energy: -134.628 flat angles P-C4'-P energy: -97.343 tors. eta vs tors. theta energy: -168.820 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1905.352943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.352943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.428186 (E_RNA) where: Base-Base interactions energy: -1277.990 where: short stacking energy: -499.018 Base-Backbone interact. energy: -0.982 local terms energy: -637.456647 where: bonds (distance) C4'-P energy: -134.030 bonds (distance) P-C4' energy: -121.963 flat angles C4'-P-C4' energy: -129.529 flat angles P-C4'-P energy: -105.307 tors. eta vs tors. theta energy: -146.629 Dist. restrs. and SS energy: 11.075 (S_DIST_RNA) chem. 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: -1840.992461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.992461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.868071 (E_RNA) where: Base-Base interactions energy: -1281.689 where: short stacking energy: -512.602 Base-Backbone interact. energy: 6.848 local terms energy: -575.026677 where: bonds (distance) C4'-P energy: -140.282 bonds (distance) P-C4' energy: -101.820 flat angles C4'-P-C4' energy: -121.816 flat angles P-C4'-P energy: -92.531 tors. eta vs tors. theta energy: -118.578 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1667.689869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.689869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.287469 (E_RNA) where: Base-Base interactions energy: -1123.808 where: short stacking energy: -431.180 Base-Backbone interact. energy: 8.109 local terms energy: -574.588050 where: bonds (distance) C4'-P energy: -126.224 bonds (distance) P-C4' energy: -131.664 flat angles C4'-P-C4' energy: -130.575 flat angles P-C4'-P energy: -93.782 tors. eta vs tors. theta energy: -92.343 Dist. restrs. and SS energy: 22.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2741.189596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.189596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.132007 (E_RNA) where: Base-Base interactions energy: -1891.181 where: short stacking energy: -811.221 Base-Backbone interact. energy: -1.763 local terms energy: -850.188528 where: bonds (distance) C4'-P energy: -144.214 bonds (distance) P-C4' energy: -159.640 flat angles C4'-P-C4' energy: -182.690 flat angles P-C4'-P energy: -112.068 tors. eta vs tors. theta energy: -251.577 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2613.248431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.248431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.529453 (E_RNA) where: Base-Base interactions energy: -1794.654 where: short stacking energy: -765.163 Base-Backbone interact. energy: -6.831 local terms energy: -833.044499 where: bonds (distance) C4'-P energy: -149.213 bonds (distance) P-C4' energy: -151.295 flat angles C4'-P-C4' energy: -182.331 flat angles P-C4'-P energy: -115.913 tors. eta vs tors. theta energy: -234.292 Dist. restrs. and SS energy: 21.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2547.800096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.800096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.761393 (E_RNA) where: Base-Base interactions energy: -1741.193 where: short stacking energy: -728.342 Base-Backbone interact. energy: -4.824 local terms energy: -805.744518 where: bonds (distance) C4'-P energy: -151.915 bonds (distance) P-C4' energy: -141.466 flat angles C4'-P-C4' energy: -178.612 flat angles P-C4'-P energy: -110.345 tors. eta vs tors. theta energy: -223.406 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2448.394056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.394056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.989466 (E_RNA) where: Base-Base interactions energy: -1685.054 where: short stacking energy: -700.101 Base-Backbone interact. energy: -4.981 local terms energy: -759.954274 where: bonds (distance) C4'-P energy: -153.159 bonds (distance) P-C4' energy: -145.961 flat angles C4'-P-C4' energy: -159.614 flat angles P-C4'-P energy: -100.226 tors. eta vs tors. theta energy: -200.994 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: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -2330.866649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.866649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.686706 (E_RNA) where: Base-Base interactions energy: -1623.758 where: short stacking energy: -661.653 Base-Backbone interact. energy: 5.020 local terms energy: -724.948394 where: bonds (distance) C4'-P energy: -133.526 bonds (distance) P-C4' energy: -139.043 flat angles C4'-P-C4' energy: -157.324 flat angles P-C4'-P energy: -97.288 tors. eta vs tors. theta energy: -197.767 Dist. restrs. and SS energy: 12.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2258.844496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.844496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.565357 (E_RNA) where: Base-Base interactions energy: -1561.277 where: short stacking energy: -643.030 Base-Backbone interact. energy: 0.042 local terms energy: -706.330064 where: bonds (distance) C4'-P energy: -140.764 bonds (distance) P-C4' energy: -134.741 flat angles C4'-P-C4' energy: -148.382 flat angles P-C4'-P energy: -100.458 tors. eta vs tors. theta energy: -181.984 Dist. restrs. and SS energy: 8.721 (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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -2125.396610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.396610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.725631 (E_RNA) where: Base-Base interactions energy: -1448.780 where: short stacking energy: -615.673 Base-Backbone interact. energy: -3.386 local terms energy: -681.559127 where: bonds (distance) C4'-P energy: -124.814 bonds (distance) P-C4' energy: -138.350 flat angles C4'-P-C4' energy: -155.285 flat angles P-C4'-P energy: -87.841 tors. eta vs tors. theta energy: -175.269 Dist. restrs. and SS energy: 8.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1910.985494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.985494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.363502 (E_RNA) where: Base-Base interactions energy: -1290.479 where: short stacking energy: -521.505 Base-Backbone interact. energy: -2.005 local terms energy: -628.879762 where: bonds (distance) C4'-P energy: -105.717 bonds (distance) P-C4' energy: -145.632 flat angles C4'-P-C4' energy: -150.389 flat angles P-C4'-P energy: -94.491 tors. eta vs tors. theta energy: -132.650 Dist. restrs. and SS energy: 10.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1762.284184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.284184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.361642 (E_RNA) where: Base-Base interactions energy: -1235.739 where: short stacking energy: -510.717 Base-Backbone interact. energy: -3.674 local terms energy: -540.948777 where: bonds (distance) C4'-P energy: -107.252 bonds (distance) P-C4' energy: -114.256 flat angles C4'-P-C4' energy: -140.358 flat angles P-C4'-P energy: -52.457 tors. eta vs tors. theta energy: -126.625 Dist. restrs. and SS energy: 18.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1681.327441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.327441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.128563 (E_RNA) where: Base-Base interactions energy: -1123.615 where: short stacking energy: -460.928 Base-Backbone interact. energy: -0.863 local terms energy: -574.650460 where: bonds (distance) C4'-P energy: -128.174 bonds (distance) P-C4' energy: -152.401 flat angles C4'-P-C4' energy: -104.741 flat angles P-C4'-P energy: -83.675 tors. eta vs tors. theta energy: -105.660 Dist. restrs. and SS energy: 17.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2747.446020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.446020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.611877 (E_RNA) where: Base-Base interactions energy: -1875.595 where: short stacking energy: -810.875 Base-Backbone interact. energy: 0.162 local terms energy: -873.178701 where: bonds (distance) C4'-P energy: -157.949 bonds (distance) P-C4' energy: -164.976 flat angles C4'-P-C4' energy: -173.665 flat angles P-C4'-P energy: -129.341 tors. eta vs tors. theta energy: -247.248 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2595.078529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.078529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.326591 (E_RNA) where: Base-Base interactions energy: -1791.133 where: short stacking energy: -751.784 Base-Backbone interact. energy: -1.420 local terms energy: -816.773900 where: bonds (distance) C4'-P energy: -162.660 bonds (distance) P-C4' energy: -146.922 flat angles C4'-P-C4' energy: -159.262 flat angles P-C4'-P energy: -109.209 tors. eta vs tors. theta energy: -238.720 Dist. restrs. and SS energy: 14.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2559.607067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.607067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.528238 (E_RNA) where: Base-Base interactions energy: -1746.413 where: short stacking energy: -735.481 Base-Backbone interact. energy: -1.791 local terms energy: -813.324067 where: bonds (distance) C4'-P energy: -145.060 bonds (distance) P-C4' energy: -145.930 flat angles C4'-P-C4' energy: -172.099 flat angles P-C4'-P energy: -128.120 tors. eta vs tors. theta energy: -222.114 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: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2452.774419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.774419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.040315 (E_RNA) where: Base-Base interactions energy: -1692.222 where: short stacking energy: -699.170 Base-Backbone interact. energy: 6.430 local terms energy: -769.248202 where: bonds (distance) C4'-P energy: -129.355 bonds (distance) P-C4' energy: -133.018 flat angles C4'-P-C4' energy: -177.586 flat angles P-C4'-P energy: -113.589 tors. eta vs tors. theta energy: -215.700 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: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2210.164165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.164165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.640150 (E_RNA) where: Base-Base interactions energy: -1521.716 where: short stacking energy: -625.813 Base-Backbone interact. energy: -3.104 local terms energy: -694.819612 where: bonds (distance) C4'-P energy: -140.704 bonds (distance) P-C4' energy: -133.347 flat angles C4'-P-C4' energy: -170.416 flat angles P-C4'-P energy: -89.558 tors. eta vs tors. theta energy: -160.794 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -2214.399614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.399614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.557175 (E_RNA) where: Base-Base interactions energy: -1521.881 where: short stacking energy: -640.379 Base-Backbone interact. energy: -4.322 local terms energy: -694.353940 where: bonds (distance) C4'-P energy: -139.336 bonds (distance) P-C4' energy: -131.167 flat angles C4'-P-C4' energy: -161.503 flat angles P-C4'-P energy: -92.166 tors. eta vs tors. theta energy: -170.182 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -2179.170539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.170539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.699356 (E_RNA) where: Base-Base interactions energy: -1563.755 where: short stacking energy: -631.870 Base-Backbone interact. energy: 2.006 local terms energy: -630.951107 where: bonds (distance) C4'-P energy: -113.266 bonds (distance) P-C4' energy: -116.892 flat angles C4'-P-C4' energy: -135.358 flat angles P-C4'-P energy: -87.310 tors. eta vs tors. theta energy: -178.125 Dist. restrs. and SS energy: 13.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1907.222516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.222516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.164036 (E_RNA) where: Base-Base interactions energy: -1297.167 where: short stacking energy: -528.511 Base-Backbone interact. energy: -1.105 local terms energy: -615.892078 where: bonds (distance) C4'-P energy: -128.362 bonds (distance) P-C4' energy: -149.035 flat angles C4'-P-C4' energy: -126.560 flat angles P-C4'-P energy: -73.145 tors. eta vs tors. theta energy: -138.790 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1783.409780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.409780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.134870 (E_RNA) where: Base-Base interactions energy: -1213.814 where: short stacking energy: -487.488 Base-Backbone interact. energy: -0.536 local terms energy: -580.785056 where: bonds (distance) C4'-P energy: -128.272 bonds (distance) P-C4' energy: -127.849 flat angles C4'-P-C4' energy: -127.298 flat angles P-C4'-P energy: -75.177 tors. eta vs tors. theta energy: -122.189 Dist. restrs. and SS energy: 11.725 (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: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1703.356967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.356967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.338642 (E_RNA) where: Base-Base interactions energy: -1158.112 where: short stacking energy: -471.848 Base-Backbone interact. energy: 0.242 local terms energy: -566.468566 where: bonds (distance) C4'-P energy: -124.824 bonds (distance) P-C4' energy: -112.291 flat angles C4'-P-C4' energy: -140.915 flat angles P-C4'-P energy: -75.131 tors. eta vs tors. theta energy: -113.307 Dist. restrs. and SS energy: 20.982 (S_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: -2721.691862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.691862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.654412 (E_RNA) where: Base-Base interactions energy: -1873.465 where: short stacking energy: -810.010 Base-Backbone interact. energy: -3.535 local terms energy: -846.654580 where: bonds (distance) C4'-P energy: -162.952 bonds (distance) P-C4' energy: -151.662 flat angles C4'-P-C4' energy: -170.637 flat angles P-C4'-P energy: -122.984 tors. eta vs tors. theta energy: -238.420 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: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2622.901500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.901500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.528230 (E_RNA) where: Base-Base interactions energy: -1821.433 where: short stacking energy: -777.231 Base-Backbone interact. energy: -5.451 local terms energy: -810.644100 where: bonds (distance) C4'-P energy: -128.668 bonds (distance) P-C4' energy: -144.744 flat angles C4'-P-C4' energy: -183.021 flat angles P-C4'-P energy: -119.141 tors. eta vs tors. theta energy: -235.070 Dist. restrs. and SS energy: 14.627 (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: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2622.607066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.607066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.852600 (E_RNA) where: Base-Base interactions energy: -1819.533 where: short stacking energy: -769.784 Base-Backbone interact. energy: -0.007 local terms energy: -805.312376 where: bonds (distance) C4'-P energy: -144.670 bonds (distance) P-C4' energy: -138.103 flat angles C4'-P-C4' energy: -173.224 flat angles P-C4'-P energy: -120.873 tors. eta vs tors. theta energy: -228.443 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: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2433.571399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.571399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.844464 (E_RNA) where: Base-Base interactions energy: -1657.787 where: short stacking energy: -702.704 Base-Backbone interact. energy: -4.806 local terms energy: -774.250750 where: bonds (distance) C4'-P energy: -137.043 bonds (distance) P-C4' energy: -163.928 flat angles C4'-P-C4' energy: -153.518 flat angles P-C4'-P energy: -109.784 tors. eta vs tors. theta energy: -209.979 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: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2312.252916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.252916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.096597 (E_RNA) where: Base-Base interactions energy: -1598.751 where: short stacking energy: -644.201 Base-Backbone interact. energy: 3.341 local terms energy: -720.686749 where: bonds (distance) C4'-P energy: -148.683 bonds (distance) P-C4' energy: -148.185 flat angles C4'-P-C4' energy: -142.382 flat angles P-C4'-P energy: -94.663 tors. eta vs tors. theta energy: -186.773 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2131.903086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.903086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.323819 (E_RNA) where: Base-Base interactions energy: -1494.430 where: short stacking energy: -604.457 Base-Backbone interact. energy: -2.162 local terms energy: -641.732261 where: bonds (distance) C4'-P energy: -117.761 bonds (distance) P-C4' energy: -129.870 flat angles C4'-P-C4' energy: -146.454 flat angles P-C4'-P energy: -86.538 tors. eta vs tors. theta energy: -161.110 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2135.718213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.718213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.331421 (E_RNA) where: Base-Base interactions energy: -1481.700 where: short stacking energy: -584.404 Base-Backbone interact. energy: -0.516 local terms energy: -665.115387 where: bonds (distance) C4'-P energy: -122.441 bonds (distance) P-C4' energy: -139.399 flat angles C4'-P-C4' energy: -147.044 flat angles P-C4'-P energy: -91.212 tors. eta vs tors. theta energy: -165.019 Dist. restrs. and SS energy: 11.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1883.485409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.485409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.349069 (E_RNA) where: Base-Base interactions energy: -1260.945 where: short stacking energy: -532.857 Base-Backbone interact. energy: -4.390 local terms energy: -630.013702 where: bonds (distance) C4'-P energy: -141.907 bonds (distance) P-C4' energy: -126.135 flat angles C4'-P-C4' energy: -123.003 flat angles P-C4'-P energy: -101.549 tors. eta vs tors. theta energy: -137.421 Dist. restrs. and SS energy: 11.864 (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: 116 Temperature: 1.300000 Total energy: -1747.967320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.967320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.229538 (E_RNA) where: Base-Base interactions energy: -1176.241 where: short stacking energy: -464.774 Base-Backbone interact. energy: -1.049 local terms energy: -586.939146 where: bonds (distance) C4'-P energy: -120.445 bonds (distance) P-C4' energy: -134.488 flat angles C4'-P-C4' energy: -134.296 flat angles P-C4'-P energy: -77.667 tors. eta vs tors. theta energy: -120.044 Dist. restrs. and SS energy: 16.262 (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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1752.176407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.176407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.706540 (E_RNA) where: Base-Base interactions energy: -1189.001 where: short stacking energy: -477.334 Base-Backbone interact. energy: 1.024 local terms energy: -578.729717 where: bonds (distance) C4'-P energy: -123.961 bonds (distance) P-C4' energy: -132.412 flat angles C4'-P-C4' energy: -132.874 flat angles P-C4'-P energy: -69.243 tors. eta vs tors. theta energy: -120.239 Dist. restrs. and SS energy: 14.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2714.245541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.245541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.138427 (E_RNA) where: Base-Base interactions energy: -1850.084 where: short stacking energy: -791.907 Base-Backbone interact. energy: -2.305 local terms energy: -863.749401 where: bonds (distance) C4'-P energy: -153.947 bonds (distance) P-C4' energy: -157.510 flat angles C4'-P-C4' energy: -190.305 flat angles P-C4'-P energy: -127.307 tors. eta vs tors. theta energy: -234.680 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2620.657100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.657100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.113086 (E_RNA) where: Base-Base interactions energy: -1810.886 where: short stacking energy: -774.918 Base-Backbone interact. energy: -4.033 local terms energy: -820.193164 where: bonds (distance) C4'-P energy: -143.738 bonds (distance) P-C4' energy: -158.414 flat angles C4'-P-C4' energy: -174.092 flat angles P-C4'-P energy: -114.927 tors. eta vs tors. theta energy: -229.023 Dist. restrs. and SS energy: 14.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2600.158155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.158155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.915962 (E_RNA) where: Base-Base interactions energy: -1802.235 where: short stacking energy: -756.047 Base-Backbone interact. energy: 7.460 local terms energy: -808.141065 where: bonds (distance) C4'-P energy: -161.387 bonds (distance) P-C4' energy: -148.858 flat angles C4'-P-C4' energy: -169.850 flat angles P-C4'-P energy: -109.065 tors. eta vs tors. theta energy: -218.980 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2441.070919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.070919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.306853 (E_RNA) where: Base-Base interactions energy: -1688.996 where: short stacking energy: -713.896 Base-Backbone interact. energy: -0.119 local terms energy: -755.192485 where: bonds (distance) C4'-P energy: -134.732 bonds (distance) P-C4' energy: -134.950 flat angles C4'-P-C4' energy: -173.416 flat angles P-C4'-P energy: -108.306 tors. eta vs tors. theta energy: -203.789 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: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2316.291854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.291854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.013620 (E_RNA) where: Base-Base interactions energy: -1583.477 where: short stacking energy: -655.928 Base-Backbone interact. energy: 2.128 local terms energy: -740.663849 where: bonds (distance) C4'-P energy: -137.423 bonds (distance) P-C4' energy: -157.420 flat angles C4'-P-C4' energy: -148.018 flat angles P-C4'-P energy: -96.182 tors. eta vs tors. theta energy: -201.622 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -2163.474912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.474912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.143417 (E_RNA) where: Base-Base interactions energy: -1499.123 where: short stacking energy: -617.970 Base-Backbone interact. energy: 7.950 local terms energy: -676.970962 where: bonds (distance) C4'-P energy: -123.429 bonds (distance) P-C4' energy: -144.598 flat angles C4'-P-C4' energy: -148.925 flat angles P-C4'-P energy: -96.856 tors. eta vs tors. theta energy: -163.163 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2050.041658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.041658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.820968 (E_RNA) where: Base-Base interactions energy: -1433.191 where: short stacking energy: -582.783 Base-Backbone interact. energy: -0.639 local terms energy: -622.991035 where: bonds (distance) C4'-P energy: -121.836 bonds (distance) P-C4' energy: -134.169 flat angles C4'-P-C4' energy: -139.650 flat angles P-C4'-P energy: -79.442 tors. eta vs tors. theta energy: -147.893 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1908.303035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.303035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.563551 (E_RNA) where: Base-Base interactions energy: -1287.639 where: short stacking energy: -550.696 Base-Backbone interact. energy: 0.967 local terms energy: -631.891867 where: bonds (distance) C4'-P energy: -117.203 bonds (distance) P-C4' energy: -137.798 flat angles C4'-P-C4' energy: -121.340 flat angles P-C4'-P energy: -91.193 tors. eta vs tors. theta energy: -164.358 Dist. restrs. and SS energy: 10.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1797.967267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.967267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.374174 (E_RNA) where: Base-Base interactions energy: -1230.555 where: short stacking energy: -485.210 Base-Backbone interact. energy: 0.826 local terms energy: -589.645464 where: bonds (distance) C4'-P energy: -112.795 bonds (distance) P-C4' energy: -131.044 flat angles C4'-P-C4' energy: -130.468 flat angles P-C4'-P energy: -84.296 tors. eta vs tors. theta energy: -131.042 Dist. restrs. and SS energy: 21.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1670.298877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.298877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.985243 (E_RNA) where: Base-Base interactions energy: -1160.445 where: short stacking energy: -482.565 Base-Backbone interact. energy: -1.318 local terms energy: -522.222026 where: bonds (distance) C4'-P energy: -118.971 bonds (distance) P-C4' energy: -97.645 flat angles C4'-P-C4' energy: -138.361 flat angles P-C4'-P energy: -56.216 tors. eta vs tors. theta energy: -111.028 Dist. restrs. and SS energy: 13.686 (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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2757.241438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.241438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.409383 (E_RNA) where: Base-Base interactions energy: -1897.930 where: short stacking energy: -815.783 Base-Backbone interact. energy: -1.556 local terms energy: -859.923465 where: bonds (distance) C4'-P energy: -144.033 bonds (distance) P-C4' energy: -158.077 flat angles C4'-P-C4' energy: -190.732 flat angles P-C4'-P energy: -126.678 tors. eta vs tors. theta energy: -240.404 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: 118 Temperature: 0.950000 Total energy: -2637.869724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.869724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.910969 (E_RNA) where: Base-Base interactions energy: -1808.625 where: short stacking energy: -777.551 Base-Backbone interact. energy: -0.859 local terms energy: -843.426674 where: bonds (distance) C4'-P energy: -153.434 bonds (distance) P-C4' energy: -151.158 flat angles C4'-P-C4' energy: -180.167 flat angles P-C4'-P energy: -115.516 tors. eta vs tors. theta energy: -243.151 Dist. restrs. and SS energy: 15.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2561.178552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.178552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.592257 (E_RNA) where: Base-Base interactions energy: -1777.271 where: short stacking energy: -761.786 Base-Backbone interact. energy: -2.302 local terms energy: -785.019456 where: bonds (distance) C4'-P energy: -138.721 bonds (distance) P-C4' energy: -149.250 flat angles C4'-P-C4' energy: -170.383 flat angles P-C4'-P energy: -113.803 tors. eta vs tors. theta energy: -212.862 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: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2457.740349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.740349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.732498 (E_RNA) where: Base-Base interactions energy: -1674.368 where: short stacking energy: -697.525 Base-Backbone interact. energy: -2.007 local terms energy: -785.357156 where: bonds (distance) C4'-P energy: -149.739 bonds (distance) P-C4' energy: -162.273 flat angles C4'-P-C4' energy: -168.724 flat angles P-C4'-P energy: -95.604 tors. eta vs tors. theta energy: -209.017 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2326.071937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.071937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.556818 (E_RNA) where: Base-Base interactions energy: -1655.013 where: short stacking energy: -673.131 Base-Backbone interact. energy: -6.518 local terms energy: -668.025838 where: bonds (distance) C4'-P energy: -130.900 bonds (distance) P-C4' energy: -113.557 flat angles C4'-P-C4' energy: -147.031 flat angles P-C4'-P energy: -90.892 tors. eta vs tors. theta energy: -185.646 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2162.197551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.197551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.052156 (E_RNA) where: Base-Base interactions energy: -1477.573 where: short stacking energy: -624.270 Base-Backbone interact. energy: -0.806 local terms energy: -695.673661 where: bonds (distance) C4'-P energy: -149.726 bonds (distance) P-C4' energy: -145.726 flat angles C4'-P-C4' energy: -149.663 flat angles P-C4'-P energy: -93.814 tors. eta vs tors. theta energy: -156.744 Dist. restrs. and SS energy: 11.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -2035.940455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.940455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.607257 (E_RNA) where: Base-Base interactions energy: -1394.885 where: short stacking energy: -570.544 Base-Backbone interact. energy: -1.410 local terms energy: -648.312710 where: bonds (distance) C4'-P energy: -128.093 bonds (distance) P-C4' energy: -124.032 flat angles C4'-P-C4' energy: -154.981 flat angles P-C4'-P energy: -91.147 tors. eta vs tors. theta energy: -150.060 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -2027.546349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.546349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.705748 (E_RNA) where: Base-Base interactions energy: -1367.512 where: short stacking energy: -561.009 Base-Backbone interact. energy: -0.553 local terms energy: -671.640953 where: bonds (distance) C4'-P energy: -139.894 bonds (distance) P-C4' energy: -136.977 flat angles C4'-P-C4' energy: -163.415 flat angles P-C4'-P energy: -83.567 tors. eta vs tors. theta energy: -147.788 Dist. restrs. and SS energy: 12.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1809.907478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.907478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.514805 (E_RNA) where: Base-Base interactions energy: -1243.536 where: short stacking energy: -492.096 Base-Backbone interact. energy: -0.778 local terms energy: -586.200621 where: bonds (distance) C4'-P energy: -127.638 bonds (distance) P-C4' energy: -132.963 flat angles C4'-P-C4' energy: -119.824 flat angles P-C4'-P energy: -70.954 tors. eta vs tors. theta energy: -134.822 Dist. restrs. and SS energy: 20.607 (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: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1719.723357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.723357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.703866 (E_RNA) where: Base-Base interactions energy: -1176.022 where: short stacking energy: -482.669 Base-Backbone interact. energy: -0.067 local terms energy: -556.614150 where: bonds (distance) C4'-P energy: -116.492 bonds (distance) P-C4' energy: -141.209 flat angles C4'-P-C4' energy: -131.773 flat angles P-C4'-P energy: -65.520 tors. eta vs tors. theta energy: -101.620 Dist. restrs. and SS energy: 12.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2735.220931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.220931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.723787 (E_RNA) where: Base-Base interactions energy: -1915.254 where: short stacking energy: -818.816 Base-Backbone interact. energy: -2.524 local terms energy: -818.946002 where: bonds (distance) C4'-P energy: -139.473 bonds (distance) P-C4' energy: -151.833 flat angles C4'-P-C4' energy: -184.205 flat angles P-C4'-P energy: -102.401 tors. eta vs tors. theta energy: -241.034 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2689.565845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.565845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.102887 (E_RNA) where: Base-Base interactions energy: -1858.047 where: short stacking energy: -798.497 Base-Backbone interact. energy: -2.981 local terms energy: -842.075202 where: bonds (distance) C4'-P energy: -158.763 bonds (distance) P-C4' energy: -157.994 flat angles C4'-P-C4' energy: -184.622 flat angles P-C4'-P energy: -113.041 tors. eta vs tors. theta energy: -227.656 Dist. restrs. and SS energy: 13.537 (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: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2592.212905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.212905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.956603 (E_RNA) where: Base-Base interactions energy: -1802.590 where: short stacking energy: -782.644 Base-Backbone interact. energy: 1.002 local terms energy: -792.368779 where: bonds (distance) C4'-P energy: -143.123 bonds (distance) P-C4' energy: -146.242 flat angles C4'-P-C4' energy: -168.203 flat angles P-C4'-P energy: -108.346 tors. eta vs tors. theta energy: -226.454 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2457.320806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.320806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.141085 (E_RNA) where: Base-Base interactions energy: -1710.041 where: short stacking energy: -714.728 Base-Backbone interact. energy: 1.723 local terms energy: -752.822936 where: bonds (distance) C4'-P energy: -140.175 bonds (distance) P-C4' energy: -129.814 flat angles C4'-P-C4' energy: -167.731 flat angles P-C4'-P energy: -107.172 tors. eta vs tors. theta energy: -207.930 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2326.308228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.308228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.874410 (E_RNA) where: Base-Base interactions energy: -1593.438 where: short stacking energy: -670.579 Base-Backbone interact. energy: -1.589 local terms energy: -739.847598 where: bonds (distance) C4'-P energy: -139.394 bonds (distance) P-C4' energy: -157.030 flat angles C4'-P-C4' energy: -157.690 flat angles P-C4'-P energy: -96.133 tors. eta vs tors. theta energy: -189.601 Dist. restrs. and SS energy: 8.566 (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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -2175.046577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.046577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.548801 (E_RNA) where: Base-Base interactions energy: -1469.059 where: short stacking energy: -618.353 Base-Backbone interact. energy: -0.664 local terms energy: -712.826160 where: bonds (distance) C4'-P energy: -134.071 bonds (distance) P-C4' energy: -160.157 flat angles C4'-P-C4' energy: -148.317 flat angles P-C4'-P energy: -94.477 tors. eta vs tors. theta energy: -175.805 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: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -2017.464012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.464012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.639860 (E_RNA) where: Base-Base interactions energy: -1393.855 where: short stacking energy: -539.458 Base-Backbone interact. energy: 0.294 local terms energy: -635.078676 where: bonds (distance) C4'-P energy: -134.413 bonds (distance) P-C4' energy: -124.321 flat angles C4'-P-C4' energy: -132.366 flat angles P-C4'-P energy: -98.818 tors. eta vs tors. theta energy: -145.161 Dist. restrs. and SS energy: 11.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -2013.925505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.925505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.206093 (E_RNA) where: Base-Base interactions energy: -1387.932 where: short stacking energy: -580.963 Base-Backbone interact. energy: -0.569 local terms energy: -637.705696 where: bonds (distance) C4'-P energy: -124.843 bonds (distance) P-C4' energy: -125.933 flat angles C4'-P-C4' energy: -149.716 flat angles P-C4'-P energy: -80.540 tors. eta vs tors. theta energy: -156.674 Dist. restrs. and SS energy: 12.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1778.752107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.752107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.062453 (E_RNA) where: Base-Base interactions energy: -1194.241 where: short stacking energy: -461.605 Base-Backbone interact. energy: 2.684 local terms energy: -611.505231 where: bonds (distance) C4'-P energy: -109.921 bonds (distance) P-C4' energy: -140.821 flat angles C4'-P-C4' energy: -149.995 flat angles P-C4'-P energy: -82.847 tors. eta vs tors. theta energy: -127.922 Dist. restrs. and SS energy: 24.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1708.736750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.736750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.739528 (E_RNA) where: Base-Base interactions energy: -1174.051 where: short stacking energy: -469.926 Base-Backbone interact. energy: -0.280 local terms energy: -544.408433 where: bonds (distance) C4'-P energy: -120.397 bonds (distance) P-C4' energy: -105.616 flat angles C4'-P-C4' energy: -142.515 flat angles P-C4'-P energy: -61.226 tors. eta vs tors. theta energy: -114.654 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2738.015682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.015682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.522242 (E_RNA) where: Base-Base interactions energy: -1879.862 where: short stacking energy: -838.009 Base-Backbone interact. energy: -6.199 local terms energy: -853.461156 where: bonds (distance) C4'-P energy: -148.722 bonds (distance) P-C4' energy: -153.859 flat angles C4'-P-C4' energy: -186.086 flat angles P-C4'-P energy: -117.663 tors. eta vs tors. theta energy: -247.131 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2639.076581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.076581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.968147 (E_RNA) where: Base-Base interactions energy: -1819.115 where: short stacking energy: -754.536 Base-Backbone interact. energy: -0.365 local terms energy: -832.488095 where: bonds (distance) C4'-P energy: -155.504 bonds (distance) P-C4' energy: -150.464 flat angles C4'-P-C4' energy: -177.815 flat angles P-C4'-P energy: -116.974 tors. eta vs tors. theta energy: -231.731 Dist. restrs. and SS energy: 12.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2608.075336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.075336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.652553 (E_RNA) where: Base-Base interactions energy: -1802.307 where: short stacking energy: -759.645 Base-Backbone interact. energy: -2.195 local terms energy: -806.150593 where: bonds (distance) C4'-P energy: -134.642 bonds (distance) P-C4' energy: -170.352 flat angles C4'-P-C4' energy: -170.802 flat angles P-C4'-P energy: -105.673 tors. eta vs tors. theta energy: -224.682 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2474.922266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.922266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.873454 (E_RNA) where: Base-Base interactions energy: -1706.450 where: short stacking energy: -696.027 Base-Backbone interact. energy: -1.151 local terms energy: -770.273005 where: bonds (distance) C4'-P energy: -140.158 bonds (distance) P-C4' energy: -146.114 flat angles C4'-P-C4' energy: -169.833 flat angles P-C4'-P energy: -98.943 tors. eta vs tors. theta energy: -215.225 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: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2322.274239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.274239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.485365 (E_RNA) where: Base-Base interactions energy: -1597.025 where: short stacking energy: -662.795 Base-Backbone interact. energy: -4.653 local terms energy: -729.807107 where: bonds (distance) C4'-P energy: -133.483 bonds (distance) P-C4' energy: -150.239 flat angles C4'-P-C4' energy: -153.512 flat angles P-C4'-P energy: -106.414 tors. eta vs tors. theta energy: -186.160 Dist. restrs. and SS energy: 9.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -2311.550127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.550127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.977146 (E_RNA) where: Base-Base interactions energy: -1600.120 where: short stacking energy: -663.940 Base-Backbone interact. energy: 1.244 local terms energy: -718.101518 where: bonds (distance) C4'-P energy: -125.217 bonds (distance) P-C4' energy: -132.441 flat angles C4'-P-C4' energy: -171.445 flat angles P-C4'-P energy: -98.411 tors. eta vs tors. theta energy: -190.588 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: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2092.514827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.514827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.498834 (E_RNA) where: Base-Base interactions energy: -1462.843 where: short stacking energy: -593.768 Base-Backbone interact. energy: -0.108 local terms energy: -636.547651 where: bonds (distance) C4'-P energy: -108.680 bonds (distance) P-C4' energy: -126.496 flat angles C4'-P-C4' energy: -157.499 flat angles P-C4'-P energy: -86.941 tors. eta vs tors. theta energy: -156.931 Dist. restrs. and SS energy: 6.984 (S_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: 120 Temperature: 1.250000 Total energy: -1901.571322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.571322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.433661 (E_RNA) where: Base-Base interactions energy: -1293.603 where: short stacking energy: -548.514 Base-Backbone interact. energy: 1.426 local terms energy: -618.256571 where: bonds (distance) C4'-P energy: -123.711 bonds (distance) P-C4' energy: -127.273 flat angles C4'-P-C4' energy: -147.717 flat angles P-C4'-P energy: -91.080 tors. eta vs tors. theta energy: -128.475 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1784.556841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.556841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.181519 (E_RNA) where: Base-Base interactions energy: -1236.775 where: short stacking energy: -483.813 Base-Backbone interact. energy: 1.051 local terms energy: -566.457055 where: bonds (distance) C4'-P energy: -101.454 bonds (distance) P-C4' energy: -121.898 flat angles C4'-P-C4' energy: -138.666 flat angles P-C4'-P energy: -85.227 tors. eta vs tors. theta energy: -119.212 Dist. restrs. and SS energy: 17.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1667.733776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.733776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.272741 (E_RNA) where: Base-Base interactions energy: -1145.163 where: short stacking energy: -452.169 Base-Backbone interact. energy: -0.867 local terms energy: -532.242907 where: bonds (distance) C4'-P energy: -100.708 bonds (distance) P-C4' energy: -128.074 flat angles C4'-P-C4' energy: -126.820 flat angles P-C4'-P energy: -81.037 tors. eta vs tors. theta energy: -95.604 Dist. restrs. and SS energy: 10.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2762.704035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.704035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.396265 (E_RNA) where: Base-Base interactions energy: -1869.711 where: short stacking energy: -826.683 Base-Backbone interact. energy: -1.502 local terms energy: -893.183207 where: bonds (distance) C4'-P energy: -160.416 bonds (distance) P-C4' energy: -158.821 flat angles C4'-P-C4' energy: -192.660 flat angles P-C4'-P energy: -129.437 tors. eta vs tors. theta energy: -251.850 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: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2611.179893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.179893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.089513 (E_RNA) where: Base-Base interactions energy: -1797.412 where: short stacking energy: -791.026 Base-Backbone interact. energy: -4.309 local terms energy: -823.368746 where: bonds (distance) C4'-P energy: -152.394 bonds (distance) P-C4' energy: -143.322 flat angles C4'-P-C4' energy: -182.477 flat angles P-C4'-P energy: -121.862 tors. eta vs tors. theta energy: -223.314 Dist. restrs. and SS energy: 13.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2578.555168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.555168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.340344 (E_RNA) where: Base-Base interactions energy: -1791.302 where: short stacking energy: -773.777 Base-Backbone interact. energy: 1.727 local terms energy: -790.765309 where: bonds (distance) C4'-P energy: -132.474 bonds (distance) P-C4' energy: -149.798 flat angles C4'-P-C4' energy: -160.580 flat angles P-C4'-P energy: -119.148 tors. eta vs tors. theta energy: -228.766 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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2436.850308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.850308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.814537 (E_RNA) where: Base-Base interactions energy: -1690.922 where: short stacking energy: -693.272 Base-Backbone interact. energy: -0.228 local terms energy: -748.664279 where: bonds (distance) C4'-P energy: -142.457 bonds (distance) P-C4' energy: -141.018 flat angles C4'-P-C4' energy: -167.612 flat angles P-C4'-P energy: -100.436 tors. eta vs tors. theta energy: -197.142 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2261.899293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.899293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.605117 (E_RNA) where: Base-Base interactions energy: -1554.868 where: short stacking energy: -664.948 Base-Backbone interact. energy: -5.009 local terms energy: -710.728224 where: bonds (distance) C4'-P energy: -116.600 bonds (distance) P-C4' energy: -127.000 flat angles C4'-P-C4' energy: -177.444 flat angles P-C4'-P energy: -106.282 tors. eta vs tors. theta energy: -183.403 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -2273.064339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.064339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.913190 (E_RNA) where: Base-Base interactions energy: -1583.600 where: short stacking energy: -661.357 Base-Backbone interact. energy: 2.761 local terms energy: -697.074821 where: bonds (distance) C4'-P energy: -111.229 bonds (distance) P-C4' energy: -131.103 flat angles C4'-P-C4' energy: -153.479 flat angles P-C4'-P energy: -111.571 tors. eta vs tors. theta energy: -189.693 Dist. restrs. and SS energy: 4.849 (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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -2054.921612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.921612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.986158 (E_RNA) where: Base-Base interactions energy: -1405.993 where: short stacking energy: -561.913 Base-Backbone interact. energy: 4.856 local terms energy: -663.849627 where: bonds (distance) C4'-P energy: -115.078 bonds (distance) P-C4' energy: -142.124 flat angles C4'-P-C4' energy: -141.959 flat angles P-C4'-P energy: -102.845 tors. eta vs tors. theta energy: -161.844 Dist. restrs. and SS energy: 10.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1912.574018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.574018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.247455 (E_RNA) where: Base-Base interactions energy: -1309.458 where: short stacking energy: -545.261 Base-Backbone interact. energy: 4.462 local terms energy: -618.251953 where: bonds (distance) C4'-P energy: -129.864 bonds (distance) P-C4' energy: -116.859 flat angles C4'-P-C4' energy: -146.852 flat angles P-C4'-P energy: -84.289 tors. eta vs tors. theta energy: -140.389 Dist. restrs. and SS energy: 10.673 (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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1794.837777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.837777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.004910 (E_RNA) where: Base-Base interactions energy: -1228.261 where: short stacking energy: -492.871 Base-Backbone interact. energy: -0.636 local terms energy: -589.107795 where: bonds (distance) C4'-P energy: -134.574 bonds (distance) P-C4' energy: -131.634 flat angles C4'-P-C4' energy: -129.814 flat angles P-C4'-P energy: -79.535 tors. eta vs tors. theta energy: -113.551 Dist. restrs. and SS energy: 23.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1698.448624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.448624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.311849 (E_RNA) where: Base-Base interactions energy: -1184.926 where: short stacking energy: -456.282 Base-Backbone interact. energy: 15.724 local terms energy: -540.110597 where: bonds (distance) C4'-P energy: -124.323 bonds (distance) P-C4' energy: -134.728 flat angles C4'-P-C4' energy: -127.854 flat angles P-C4'-P energy: -63.553 tors. eta vs tors. theta energy: -89.653 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2719.470694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.470694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.766429 (E_RNA) where: Base-Base interactions energy: -1873.991 where: short stacking energy: -788.119 Base-Backbone interact. energy: -4.049 local terms energy: -842.725957 where: bonds (distance) C4'-P energy: -152.221 bonds (distance) P-C4' energy: -157.806 flat angles C4'-P-C4' energy: -176.873 flat angles P-C4'-P energy: -113.695 tors. eta vs tors. theta energy: -242.130 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: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2616.329182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.329182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.177768 (E_RNA) where: Base-Base interactions energy: -1816.482 where: short stacking energy: -796.018 Base-Backbone interact. energy: -2.933 local terms energy: -808.763476 where: bonds (distance) C4'-P energy: -142.771 bonds (distance) P-C4' energy: -146.715 flat angles C4'-P-C4' energy: -176.755 flat angles P-C4'-P energy: -113.478 tors. eta vs tors. theta energy: -229.045 Dist. restrs. and SS energy: 11.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2550.076271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.076271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.385933 (E_RNA) where: Base-Base interactions energy: -1746.747 where: short stacking energy: -739.631 Base-Backbone interact. energy: -4.792 local terms energy: -801.846497 where: bonds (distance) C4'-P energy: -141.160 bonds (distance) P-C4' energy: -175.407 flat angles C4'-P-C4' energy: -165.439 flat angles P-C4'-P energy: -102.933 tors. eta vs tors. theta energy: -216.907 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2450.862199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.862199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.539429 (E_RNA) where: Base-Base interactions energy: -1691.998 where: short stacking energy: -731.035 Base-Backbone interact. energy: -4.324 local terms energy: -756.218102 where: bonds (distance) C4'-P energy: -132.212 bonds (distance) P-C4' energy: -145.526 flat angles C4'-P-C4' energy: -165.840 flat angles P-C4'-P energy: -101.058 tors. eta vs tors. theta energy: -211.582 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: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2304.908687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.908687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.444933 (E_RNA) where: Base-Base interactions energy: -1561.286 where: short stacking energy: -656.858 Base-Backbone interact. energy: -3.338 local terms energy: -747.821075 where: bonds (distance) C4'-P energy: -165.220 bonds (distance) P-C4' energy: -153.629 flat angles C4'-P-C4' energy: -151.148 flat angles P-C4'-P energy: -95.120 tors. eta vs tors. theta energy: -182.705 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -2292.515619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.515619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.542907 (E_RNA) where: Base-Base interactions energy: -1541.849 where: short stacking energy: -616.750 Base-Backbone interact. energy: -3.505 local terms energy: -753.189193 where: bonds (distance) C4'-P energy: -149.182 bonds (distance) P-C4' energy: -142.738 flat angles C4'-P-C4' energy: -163.168 flat angles P-C4'-P energy: -109.337 tors. eta vs tors. theta energy: -188.765 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2124.197264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.197264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.969086 (E_RNA) where: Base-Base interactions energy: -1504.448 where: short stacking energy: -595.766 Base-Backbone interact. energy: -5.481 local terms energy: -627.039697 where: bonds (distance) C4'-P energy: -111.285 bonds (distance) P-C4' energy: -117.491 flat angles C4'-P-C4' energy: -163.035 flat angles P-C4'-P energy: -75.663 tors. eta vs tors. theta energy: -159.566 Dist. restrs. and SS energy: 12.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1891.439392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.439392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.244562 (E_RNA) where: Base-Base interactions energy: -1276.727 where: short stacking energy: -540.699 Base-Backbone interact. energy: 0.464 local terms energy: -630.981657 where: bonds (distance) C4'-P energy: -129.350 bonds (distance) P-C4' energy: -119.218 flat angles C4'-P-C4' energy: -132.184 flat angles P-C4'-P energy: -108.044 tors. eta vs tors. theta energy: -142.187 Dist. restrs. and SS energy: 15.805 (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: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1734.168156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.168156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.355321 (E_RNA) where: Base-Base interactions energy: -1214.294 where: short stacking energy: -472.133 Base-Backbone interact. energy: -3.655 local terms energy: -527.406291 where: bonds (distance) C4'-P energy: -112.751 bonds (distance) P-C4' energy: -106.172 flat angles C4'-P-C4' energy: -135.576 flat angles P-C4'-P energy: -65.276 tors. eta vs tors. theta energy: -107.631 Dist. restrs. and SS energy: 11.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1680.603223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.603223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.891834 (E_RNA) where: Base-Base interactions energy: -1143.137 where: short stacking energy: -453.895 Base-Backbone interact. energy: 3.362 local terms energy: -555.117165 where: bonds (distance) C4'-P energy: -128.142 bonds (distance) P-C4' energy: -136.940 flat angles C4'-P-C4' energy: -102.898 flat angles P-C4'-P energy: -84.960 tors. eta vs tors. theta energy: -102.177 Dist. restrs. and SS energy: 14.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2730.117483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.117483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.015798 (E_RNA) where: Base-Base interactions energy: -1876.109 where: short stacking energy: -798.252 Base-Backbone interact. energy: -4.452 local terms energy: -850.455225 where: bonds (distance) C4'-P energy: -154.492 bonds (distance) P-C4' energy: -155.555 flat angles C4'-P-C4' energy: -172.141 flat angles P-C4'-P energy: -117.216 tors. eta vs tors. theta energy: -251.052 Dist. restrs. and SS energy: 0.898 (S_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: 123 Temperature: 0.950000 Total energy: -2635.419786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.419786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.526106 (E_RNA) where: Base-Base interactions energy: -1817.852 where: short stacking energy: -783.844 Base-Backbone interact. energy: -5.900 local terms energy: -825.773196 where: bonds (distance) C4'-P energy: -159.306 bonds (distance) P-C4' energy: -149.595 flat angles C4'-P-C4' energy: -161.904 flat angles P-C4'-P energy: -126.373 tors. eta vs tors. theta energy: -228.595 Dist. restrs. and SS energy: 14.106 (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: 123 Temperature: 1.000000 Total energy: -2553.466939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.466939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.554977 (E_RNA) where: Base-Base interactions energy: -1780.163 where: short stacking energy: -783.886 Base-Backbone interact. energy: 1.638 local terms energy: -778.030521 where: bonds (distance) C4'-P energy: -142.611 bonds (distance) P-C4' energy: -137.903 flat angles C4'-P-C4' energy: -150.929 flat angles P-C4'-P energy: -117.595 tors. eta vs tors. theta energy: -228.992 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2442.624050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.624050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.142025 (E_RNA) where: Base-Base interactions energy: -1729.849 where: short stacking energy: -678.896 Base-Backbone interact. energy: -0.645 local terms energy: -713.648125 where: bonds (distance) C4'-P energy: -139.542 bonds (distance) P-C4' energy: -125.480 flat angles C4'-P-C4' energy: -167.930 flat angles P-C4'-P energy: -86.416 tors. eta vs tors. theta energy: -194.281 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2256.399466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.399466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.364527 (E_RNA) where: Base-Base interactions energy: -1578.712 where: short stacking energy: -641.186 Base-Backbone interact. energy: -2.044 local terms energy: -682.608378 where: bonds (distance) C4'-P energy: -120.742 bonds (distance) P-C4' energy: -139.027 flat angles C4'-P-C4' energy: -147.812 flat angles P-C4'-P energy: -88.310 tors. eta vs tors. theta energy: -186.717 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -2327.483428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.483428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.083168 (E_RNA) where: Base-Base interactions energy: -1617.290 where: short stacking energy: -662.650 Base-Backbone interact. energy: 2.389 local terms energy: -721.182522 where: bonds (distance) C4'-P energy: -141.935 bonds (distance) P-C4' energy: -115.617 flat angles C4'-P-C4' energy: -151.076 flat angles P-C4'-P energy: -105.220 tors. eta vs tors. theta energy: -207.335 Dist. restrs. and SS energy: 8.600 (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: 123 Temperature: 1.200000 Total energy: -2118.519423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.519423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.950446 (E_RNA) where: Base-Base interactions energy: -1433.815 where: short stacking energy: -602.247 Base-Backbone interact. energy: -1.522 local terms energy: -689.613650 where: bonds (distance) C4'-P energy: -123.424 bonds (distance) P-C4' energy: -144.386 flat angles C4'-P-C4' energy: -143.878 flat angles P-C4'-P energy: -100.086 tors. eta vs tors. theta energy: -177.839 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1896.002112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.002112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.231996 (E_RNA) where: Base-Base interactions energy: -1308.884 where: short stacking energy: -509.583 Base-Backbone interact. energy: -2.689 local terms energy: -600.659536 where: bonds (distance) C4'-P energy: -136.111 bonds (distance) P-C4' energy: -136.798 flat angles C4'-P-C4' energy: -125.226 flat angles P-C4'-P energy: -79.249 tors. eta vs tors. theta energy: -123.276 Dist. restrs. and SS energy: 16.230 (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: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1698.527729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.527729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.269578 (E_RNA) where: Base-Base interactions energy: -1190.522 where: short stacking energy: -455.288 Base-Backbone interact. energy: -3.361 local terms energy: -521.386785 where: bonds (distance) C4'-P energy: -119.765 bonds (distance) P-C4' energy: -114.467 flat angles C4'-P-C4' energy: -127.871 flat angles P-C4'-P energy: -75.357 tors. eta vs tors. theta energy: -83.926 Dist. restrs. and SS energy: 16.742 (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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1684.734691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.734691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.617951 (E_RNA) where: Base-Base interactions energy: -1181.447 where: short stacking energy: -469.340 Base-Backbone interact. energy: 0.214 local terms energy: -511.385382 where: bonds (distance) C4'-P energy: -102.236 bonds (distance) P-C4' energy: -121.799 flat angles C4'-P-C4' energy: -117.550 flat angles P-C4'-P energy: -64.626 tors. eta vs tors. theta energy: -105.174 Dist. restrs. and SS energy: 7.883 (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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2740.664440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.664440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.251036 (E_RNA) where: Base-Base interactions energy: -1866.175 where: short stacking energy: -796.508 Base-Backbone interact. energy: -0.024 local terms energy: -876.051690 where: bonds (distance) C4'-P energy: -162.932 bonds (distance) P-C4' energy: -165.874 flat angles C4'-P-C4' energy: -180.481 flat angles P-C4'-P energy: -112.989 tors. eta vs tors. theta energy: -253.775 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: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2654.489946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.489946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.046158 (E_RNA) where: Base-Base interactions energy: -1843.905 where: short stacking energy: -783.551 Base-Backbone interact. energy: -3.920 local terms energy: -821.221662 where: bonds (distance) C4'-P energy: -141.344 bonds (distance) P-C4' energy: -154.312 flat angles C4'-P-C4' energy: -181.812 flat angles P-C4'-P energy: -111.507 tors. eta vs tors. theta energy: -232.247 Dist. restrs. and SS energy: 14.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2567.094243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.094243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.158279 (E_RNA) where: Base-Base interactions energy: -1759.810 where: short stacking energy: -764.246 Base-Backbone interact. energy: -2.085 local terms energy: -809.263523 where: bonds (distance) C4'-P energy: -146.668 bonds (distance) P-C4' energy: -156.491 flat angles C4'-P-C4' energy: -177.776 flat angles P-C4'-P energy: -106.082 tors. eta vs tors. theta energy: -222.247 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2477.594446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.594446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.032355 (E_RNA) where: Base-Base interactions energy: -1723.078 where: short stacking energy: -712.960 Base-Backbone interact. energy: -1.293 local terms energy: -755.661776 where: bonds (distance) C4'-P energy: -144.693 bonds (distance) P-C4' energy: -142.072 flat angles C4'-P-C4' energy: -166.761 flat angles P-C4'-P energy: -95.573 tors. eta vs tors. theta energy: -206.562 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2400.037715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.037715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.627371 (E_RNA) where: Base-Base interactions energy: -1657.046 where: short stacking energy: -685.297 Base-Backbone interact. energy: 1.245 local terms energy: -750.826362 where: bonds (distance) C4'-P energy: -128.624 bonds (distance) P-C4' energy: -154.402 flat angles C4'-P-C4' energy: -159.412 flat angles P-C4'-P energy: -115.443 tors. eta vs tors. theta energy: -192.945 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2164.266364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.266364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.563287 (E_RNA) where: Base-Base interactions energy: -1506.899 where: short stacking energy: -639.955 Base-Backbone interact. energy: 5.214 local terms energy: -678.878633 where: bonds (distance) C4'-P energy: -133.641 bonds (distance) P-C4' energy: -141.435 flat angles C4'-P-C4' energy: -139.752 flat angles P-C4'-P energy: -87.498 tors. eta vs tors. theta energy: -176.553 Dist. restrs. and SS energy: 16.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2145.259372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.259372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.183880 (E_RNA) where: Base-Base interactions energy: -1469.743 where: short stacking energy: -629.897 Base-Backbone interact. energy: -1.757 local terms energy: -679.683087 where: bonds (distance) C4'-P energy: -138.799 bonds (distance) P-C4' energy: -130.517 flat angles C4'-P-C4' energy: -141.263 flat angles P-C4'-P energy: -89.603 tors. eta vs tors. theta energy: -179.501 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: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1894.716568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.716568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.547673 (E_RNA) where: Base-Base interactions energy: -1303.627 where: short stacking energy: -526.344 Base-Backbone interact. energy: -3.018 local terms energy: -592.902327 where: bonds (distance) C4'-P energy: -98.922 bonds (distance) P-C4' energy: -128.101 flat angles C4'-P-C4' energy: -140.220 flat angles P-C4'-P energy: -64.465 tors. eta vs tors. theta energy: -161.194 Dist. restrs. and SS energy: 4.831 (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: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1719.581046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.581046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.705168 (E_RNA) where: Base-Base interactions energy: -1156.418 where: short stacking energy: -463.329 Base-Backbone interact. energy: -0.625 local terms energy: -574.661849 where: bonds (distance) C4'-P energy: -150.709 bonds (distance) P-C4' energy: -115.308 flat angles C4'-P-C4' energy: -131.698 flat angles P-C4'-P energy: -71.839 tors. eta vs tors. theta energy: -105.107 Dist. restrs. and SS energy: 12.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1661.685348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.685348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.985390 (E_RNA) where: Base-Base interactions energy: -1131.718 where: short stacking energy: -464.710 Base-Backbone interact. energy: -2.072 local terms energy: -543.195668 where: bonds (distance) C4'-P energy: -125.955 bonds (distance) P-C4' energy: -120.620 flat angles C4'-P-C4' energy: -116.330 flat angles P-C4'-P energy: -71.312 tors. eta vs tors. theta energy: -108.978 Dist. restrs. and SS energy: 15.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2747.229360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.229360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.661689 (E_RNA) where: Base-Base interactions energy: -1898.587 where: short stacking energy: -814.888 Base-Backbone interact. energy: -2.126 local terms energy: -847.949136 where: bonds (distance) C4'-P energy: -142.585 bonds (distance) P-C4' energy: -156.773 flat angles C4'-P-C4' energy: -177.959 flat angles P-C4'-P energy: -115.504 tors. eta vs tors. theta energy: -255.129 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: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2658.606037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.606037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.842360 (E_RNA) where: Base-Base interactions energy: -1834.368 where: short stacking energy: -759.395 Base-Backbone interact. energy: -7.181 local terms energy: -830.293392 where: bonds (distance) C4'-P energy: -170.859 bonds (distance) P-C4' energy: -142.293 flat angles C4'-P-C4' energy: -165.676 flat angles P-C4'-P energy: -122.821 tors. eta vs tors. theta energy: -228.644 Dist. restrs. and SS energy: 13.236 (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: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2556.302507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.302507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.826587 (E_RNA) where: Base-Base interactions energy: -1770.197 where: short stacking energy: -775.312 Base-Backbone interact. energy: -0.303 local terms energy: -788.326911 where: bonds (distance) C4'-P energy: -139.816 bonds (distance) P-C4' energy: -156.452 flat angles C4'-P-C4' energy: -146.967 flat angles P-C4'-P energy: -111.360 tors. eta vs tors. theta energy: -233.731 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2513.769508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.769508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.728978 (E_RNA) where: Base-Base interactions energy: -1725.062 where: short stacking energy: -705.892 Base-Backbone interact. energy: -3.450 local terms energy: -787.216893 where: bonds (distance) C4'-P energy: -148.623 bonds (distance) P-C4' energy: -147.848 flat angles C4'-P-C4' energy: -176.623 flat angles P-C4'-P energy: -101.145 tors. eta vs tors. theta energy: -212.978 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2368.482164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.482164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.020514 (E_RNA) where: Base-Base interactions energy: -1637.024 where: short stacking energy: -688.924 Base-Backbone interact. energy: 2.853 local terms energy: -738.849418 where: bonds (distance) C4'-P energy: -136.297 bonds (distance) P-C4' energy: -153.778 flat angles C4'-P-C4' energy: -142.020 flat angles P-C4'-P energy: -112.218 tors. eta vs tors. theta energy: -194.536 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2129.950175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.950175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.225387 (E_RNA) where: Base-Base interactions energy: -1489.361 where: short stacking energy: -627.548 Base-Backbone interact. energy: -2.321 local terms energy: -643.542992 where: bonds (distance) C4'-P energy: -114.054 bonds (distance) P-C4' energy: -126.335 flat angles C4'-P-C4' energy: -155.433 flat angles P-C4'-P energy: -78.469 tors. eta vs tors. theta energy: -169.251 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -2141.871810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.871810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.526210 (E_RNA) where: Base-Base interactions energy: -1480.094 where: short stacking energy: -608.677 Base-Backbone interact. energy: -1.025 local terms energy: -668.407461 where: bonds (distance) C4'-P energy: -136.885 bonds (distance) P-C4' energy: -114.617 flat angles C4'-P-C4' energy: -153.217 flat angles P-C4'-P energy: -86.186 tors. eta vs tors. theta energy: -177.503 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1946.172202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.172202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.900976 (E_RNA) where: Base-Base interactions energy: -1338.357 where: short stacking energy: -535.109 Base-Backbone interact. energy: 0.174 local terms energy: -621.718066 where: bonds (distance) C4'-P energy: -122.094 bonds (distance) P-C4' energy: -135.164 flat angles C4'-P-C4' energy: -132.814 flat angles P-C4'-P energy: -95.387 tors. eta vs tors. theta energy: -136.259 Dist. restrs. and SS energy: 13.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1770.717080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.717080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.793866 (E_RNA) where: Base-Base interactions energy: -1229.379 where: short stacking energy: -496.838 Base-Backbone interact. energy: -0.893 local terms energy: -554.522068 where: bonds (distance) C4'-P energy: -97.865 bonds (distance) P-C4' energy: -131.332 flat angles C4'-P-C4' energy: -129.702 flat angles P-C4'-P energy: -84.689 tors. eta vs tors. theta energy: -110.934 Dist. restrs. and SS energy: 14.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1693.862081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.862081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.263206 (E_RNA) where: Base-Base interactions energy: -1204.389 where: short stacking energy: -489.977 Base-Backbone interact. energy: 5.205 local terms energy: -505.079025 where: bonds (distance) C4'-P energy: -116.156 bonds (distance) P-C4' energy: -118.842 flat angles C4'-P-C4' energy: -113.100 flat angles P-C4'-P energy: -51.643 tors. eta vs tors. theta energy: -105.337 Dist. restrs. and SS energy: 10.401 (S_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: 126 Temperature: 0.900000 Total energy: -2752.484857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.484857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.420155 (E_RNA) where: Base-Base interactions energy: -1881.092 where: short stacking energy: -814.918 Base-Backbone interact. energy: -0.817 local terms energy: -872.510338 where: bonds (distance) C4'-P energy: -149.387 bonds (distance) P-C4' energy: -149.201 flat angles C4'-P-C4' energy: -196.384 flat angles P-C4'-P energy: -129.630 tors. eta vs tors. theta energy: -247.907 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2658.593920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.593920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.209935 (E_RNA) where: Base-Base interactions energy: -1830.490 where: short stacking energy: -779.232 Base-Backbone interact. energy: -6.019 local terms energy: -838.700654 where: bonds (distance) C4'-P energy: -158.261 bonds (distance) P-C4' energy: -153.260 flat angles C4'-P-C4' energy: -181.419 flat angles P-C4'-P energy: -112.384 tors. eta vs tors. theta energy: -233.377 Dist. restrs. and SS energy: 16.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2515.374311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.374311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.723396 (E_RNA) where: Base-Base interactions energy: -1730.335 where: short stacking energy: -746.044 Base-Backbone interact. energy: -4.978 local terms energy: -783.410003 where: bonds (distance) C4'-P energy: -146.197 bonds (distance) P-C4' energy: -151.542 flat angles C4'-P-C4' energy: -164.976 flat angles P-C4'-P energy: -103.207 tors. eta vs tors. theta energy: -217.488 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2505.384399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.384399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.861805 (E_RNA) where: Base-Base interactions energy: -1712.901 where: short stacking energy: -704.154 Base-Backbone interact. energy: -1.380 local terms energy: -793.580964 where: bonds (distance) C4'-P energy: -160.743 bonds (distance) P-C4' energy: -147.296 flat angles C4'-P-C4' energy: -167.040 flat angles P-C4'-P energy: -105.181 tors. eta vs tors. theta energy: -213.322 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: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2357.916330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.916330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.456147 (E_RNA) where: Base-Base interactions energy: -1623.002 where: short stacking energy: -675.752 Base-Backbone interact. energy: 0.068 local terms energy: -740.521571 where: bonds (distance) C4'-P energy: -146.741 bonds (distance) P-C4' energy: -120.143 flat angles C4'-P-C4' energy: -152.120 flat angles P-C4'-P energy: -107.578 tors. eta vs tors. theta energy: -213.939 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -2260.862988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.862988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.752194 (E_RNA) where: Base-Base interactions energy: -1519.336 where: short stacking energy: -634.609 Base-Backbone interact. energy: 0.969 local terms energy: -750.385214 where: bonds (distance) C4'-P energy: -143.418 bonds (distance) P-C4' energy: -149.592 flat angles C4'-P-C4' energy: -166.761 flat angles P-C4'-P energy: -94.637 tors. eta vs tors. theta energy: -195.977 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -2150.476802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.476802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.106996 (E_RNA) where: Base-Base interactions energy: -1500.542 where: short stacking energy: -587.103 Base-Backbone interact. energy: -2.624 local terms energy: -657.940547 where: bonds (distance) C4'-P energy: -134.260 bonds (distance) P-C4' energy: -119.667 flat angles C4'-P-C4' energy: -140.953 flat angles P-C4'-P energy: -80.604 tors. eta vs tors. theta energy: -182.457 Dist. restrs. and SS energy: 10.630 (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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1872.678354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.678354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.860525 (E_RNA) where: Base-Base interactions energy: -1267.695 where: short stacking energy: -525.336 Base-Backbone interact. energy: 1.607 local terms energy: -615.772649 where: bonds (distance) C4'-P energy: -125.524 bonds (distance) P-C4' energy: -134.955 flat angles C4'-P-C4' energy: -131.056 flat angles P-C4'-P energy: -84.194 tors. eta vs tors. theta energy: -140.044 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1730.860698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.860698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.470783 (E_RNA) where: Base-Base interactions energy: -1218.188 where: short stacking energy: -472.700 Base-Backbone interact. energy: -2.252 local terms energy: -525.030954 where: bonds (distance) C4'-P energy: -115.898 bonds (distance) P-C4' energy: -91.822 flat angles C4'-P-C4' energy: -139.981 flat angles P-C4'-P energy: -85.423 tors. eta vs tors. theta energy: -91.908 Dist. restrs. and SS energy: 14.610 (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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1704.380888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.380888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.379468 (E_RNA) where: Base-Base interactions energy: -1197.234 where: short stacking energy: -480.506 Base-Backbone interact. energy: 1.604 local terms energy: -515.749626 where: bonds (distance) C4'-P energy: -102.514 bonds (distance) P-C4' energy: -130.414 flat angles C4'-P-C4' energy: -116.483 flat angles P-C4'-P energy: -72.214 tors. eta vs tors. theta energy: -94.125 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2728.029916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.029916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.763990 (E_RNA) where: Base-Base interactions energy: -1845.444 where: short stacking energy: -802.102 Base-Backbone interact. energy: -1.802 local terms energy: -882.518284 where: bonds (distance) C4'-P energy: -152.050 bonds (distance) P-C4' energy: -159.089 flat angles C4'-P-C4' energy: -188.807 flat angles P-C4'-P energy: -136.406 tors. eta vs tors. theta energy: -246.166 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: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2658.210796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.210796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.619435 (E_RNA) where: Base-Base interactions energy: -1862.456 where: short stacking energy: -770.058 Base-Backbone interact. energy: -4.128 local terms energy: -804.035538 where: bonds (distance) C4'-P energy: -154.430 bonds (distance) P-C4' energy: -153.174 flat angles C4'-P-C4' energy: -161.916 flat angles P-C4'-P energy: -113.287 tors. eta vs tors. theta energy: -221.229 Dist. restrs. and SS energy: 12.409 (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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2516.597986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.597986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.466574 (E_RNA) where: Base-Base interactions energy: -1700.782 where: short stacking energy: -734.384 Base-Backbone interact. energy: 1.592 local terms energy: -821.276922 where: bonds (distance) C4'-P energy: -142.743 bonds (distance) P-C4' energy: -165.958 flat angles C4'-P-C4' energy: -179.308 flat angles P-C4'-P energy: -121.756 tors. eta vs tors. theta energy: -211.512 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2459.382010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.382010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.034593 (E_RNA) where: Base-Base interactions energy: -1698.440 where: short stacking energy: -687.020 Base-Backbone interact. energy: -4.328 local terms energy: -759.266747 where: bonds (distance) C4'-P energy: -132.792 bonds (distance) P-C4' energy: -148.299 flat angles C4'-P-C4' energy: -167.143 flat angles P-C4'-P energy: -112.102 tors. eta vs tors. theta energy: -198.931 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2369.314243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.314243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.334440 (E_RNA) where: Base-Base interactions energy: -1646.392 where: short stacking energy: -673.629 Base-Backbone interact. energy: -1.124 local terms energy: -726.818397 where: bonds (distance) C4'-P energy: -145.570 bonds (distance) P-C4' energy: -137.834 flat angles C4'-P-C4' energy: -149.837 flat angles P-C4'-P energy: -105.063 tors. eta vs tors. theta energy: -188.515 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -2187.949704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.949704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.918269 (E_RNA) where: Base-Base interactions energy: -1502.852 where: short stacking energy: -612.173 Base-Backbone interact. energy: 1.036 local terms energy: -696.102057 where: bonds (distance) C4'-P energy: -140.354 bonds (distance) P-C4' energy: -134.354 flat angles C4'-P-C4' energy: -146.184 flat angles P-C4'-P energy: -99.611 tors. eta vs tors. theta energy: -175.598 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -2130.291526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.291526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.616384 (E_RNA) where: Base-Base interactions energy: -1465.515 where: short stacking energy: -600.542 Base-Backbone interact. energy: 2.283 local terms energy: -676.384475 where: bonds (distance) C4'-P energy: -106.223 bonds (distance) P-C4' energy: -147.216 flat angles C4'-P-C4' energy: -145.791 flat angles P-C4'-P energy: -89.404 tors. eta vs tors. theta energy: -187.751 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1911.413746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.413746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.882249 (E_RNA) where: Base-Base interactions energy: -1310.884 where: short stacking energy: -531.723 Base-Backbone interact. energy: 0.194 local terms energy: -609.192321 where: bonds (distance) C4'-P energy: -122.880 bonds (distance) P-C4' energy: -135.248 flat angles C4'-P-C4' energy: -135.182 flat angles P-C4'-P energy: -89.563 tors. eta vs tors. theta energy: -126.319 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1817.998217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.998217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.359341 (E_RNA) where: Base-Base interactions energy: -1258.001 where: short stacking energy: -500.610 Base-Backbone interact. energy: 0.705 local terms energy: -572.063220 where: bonds (distance) C4'-P energy: -120.998 bonds (distance) P-C4' energy: -106.747 flat angles C4'-P-C4' energy: -142.749 flat angles P-C4'-P energy: -75.503 tors. eta vs tors. theta energy: -126.066 Dist. restrs. and SS energy: 11.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1670.073276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.073276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.522202 (E_RNA) where: Base-Base interactions energy: -1163.711 where: short stacking energy: -458.449 Base-Backbone interact. energy: 3.439 local terms energy: -535.250293 where: bonds (distance) C4'-P energy: -114.805 bonds (distance) P-C4' energy: -132.132 flat angles C4'-P-C4' energy: -115.030 flat angles P-C4'-P energy: -73.311 tors. eta vs tors. theta energy: -99.971 Dist. restrs. and SS energy: 25.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2768.827782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.827782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.007644 (E_RNA) where: Base-Base interactions energy: -1908.608 where: short stacking energy: -819.424 Base-Backbone interact. energy: -4.674 local terms energy: -857.725680 where: bonds (distance) C4'-P energy: -142.682 bonds (distance) P-C4' energy: -161.708 flat angles C4'-P-C4' energy: -176.677 flat angles P-C4'-P energy: -127.810 tors. eta vs tors. theta energy: -248.849 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: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2647.547286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.547286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.723662 (E_RNA) where: Base-Base interactions energy: -1840.586 where: short stacking energy: -765.537 Base-Backbone interact. energy: -3.722 local terms energy: -817.415049 where: bonds (distance) C4'-P energy: -148.268 bonds (distance) P-C4' energy: -160.717 flat angles C4'-P-C4' energy: -173.663 flat angles P-C4'-P energy: -109.378 tors. eta vs tors. theta energy: -225.389 Dist. restrs. and SS energy: 14.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2536.323810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.323810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.275166 (E_RNA) where: Base-Base interactions energy: -1758.428 where: short stacking energy: -741.936 Base-Backbone interact. energy: -0.254 local terms energy: -779.592368 where: bonds (distance) C4'-P energy: -139.514 bonds (distance) P-C4' energy: -143.046 flat angles C4'-P-C4' energy: -168.274 flat angles P-C4'-P energy: -99.076 tors. eta vs tors. theta energy: -229.683 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: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2492.996029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.996029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.979347 (E_RNA) where: Base-Base interactions energy: -1733.982 where: short stacking energy: -712.812 Base-Backbone interact. energy: -0.201 local terms energy: -760.796124 where: bonds (distance) C4'-P energy: -130.502 bonds (distance) P-C4' energy: -131.589 flat angles C4'-P-C4' energy: -166.394 flat angles P-C4'-P energy: -129.433 tors. eta vs tors. theta energy: -202.877 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: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -2379.051368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.051368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.354897 (E_RNA) where: Base-Base interactions energy: -1646.850 where: short stacking energy: -697.984 Base-Backbone interact. energy: 1.409 local terms energy: -742.913511 where: bonds (distance) C4'-P energy: -130.028 bonds (distance) P-C4' energy: -129.812 flat angles C4'-P-C4' energy: -170.907 flat angles P-C4'-P energy: -110.922 tors. eta vs tors. theta energy: -201.244 Dist. restrs. and SS energy: 9.304 (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: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2252.313539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.313539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.150864 (E_RNA) where: Base-Base interactions energy: -1555.610 where: short stacking energy: -655.792 Base-Backbone interact. energy: -0.275 local terms energy: -709.265632 where: bonds (distance) C4'-P energy: -140.065 bonds (distance) P-C4' energy: -120.340 flat angles C4'-P-C4' energy: -159.006 flat angles P-C4'-P energy: -95.237 tors. eta vs tors. theta energy: -194.618 Dist. restrs. and SS energy: 12.837 (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: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -2115.747787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.747787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.482883 (E_RNA) where: Base-Base interactions energy: -1481.377 where: short stacking energy: -596.325 Base-Backbone interact. energy: 1.212 local terms energy: -648.318641 where: bonds (distance) C4'-P energy: -116.572 bonds (distance) P-C4' energy: -132.155 flat angles C4'-P-C4' energy: -136.150 flat angles P-C4'-P energy: -89.382 tors. eta vs tors. theta energy: -174.060 Dist. restrs. and SS energy: 12.735 (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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1941.263851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.263851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.827322 (E_RNA) where: Base-Base interactions energy: -1357.625 where: short stacking energy: -549.017 Base-Backbone interact. energy: 3.910 local terms energy: -600.112612 where: bonds (distance) C4'-P energy: -135.088 bonds (distance) P-C4' energy: -96.925 flat angles C4'-P-C4' energy: -142.741 flat angles P-C4'-P energy: -82.766 tors. eta vs tors. theta energy: -142.592 Dist. restrs. and SS energy: 12.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1798.006673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.006673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.123708 (E_RNA) where: Base-Base interactions energy: -1212.690 where: short stacking energy: -494.480 Base-Backbone interact. energy: -1.290 local terms energy: -598.144246 where: bonds (distance) C4'-P energy: -131.069 bonds (distance) P-C4' energy: -123.211 flat angles C4'-P-C4' energy: -140.140 flat angles P-C4'-P energy: -92.150 tors. eta vs tors. theta energy: -111.575 Dist. restrs. and SS energy: 14.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1645.227950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.227950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.158500 (E_RNA) where: Base-Base interactions energy: -1103.838 where: short stacking energy: -481.164 Base-Backbone interact. energy: -2.459 local terms energy: -561.861057 where: bonds (distance) C4'-P energy: -138.044 bonds (distance) P-C4' energy: -104.303 flat angles C4'-P-C4' energy: -129.686 flat angles P-C4'-P energy: -80.364 tors. eta vs tors. theta energy: -109.465 Dist. restrs. and SS energy: 22.931 (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: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2763.046777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.046777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.687802 (E_RNA) where: Base-Base interactions energy: -1883.000 where: short stacking energy: -802.404 Base-Backbone interact. energy: -1.143 local terms energy: -880.544353 where: bonds (distance) C4'-P energy: -167.552 bonds (distance) P-C4' energy: -165.152 flat angles C4'-P-C4' energy: -180.615 flat angles P-C4'-P energy: -110.499 tors. eta vs tors. theta energy: -256.726 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: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2638.727133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.727133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.185623 (E_RNA) where: Base-Base interactions energy: -1830.020 where: short stacking energy: -775.471 Base-Backbone interact. energy: -0.131 local terms energy: -822.034026 where: bonds (distance) C4'-P energy: -156.540 bonds (distance) P-C4' energy: -140.270 flat angles C4'-P-C4' energy: -180.783 flat angles P-C4'-P energy: -119.962 tors. eta vs tors. theta energy: -224.480 Dist. restrs. and SS energy: 13.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2500.592250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.592250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.463581 (E_RNA) where: Base-Base interactions energy: -1725.855 where: short stacking energy: -713.339 Base-Backbone interact. energy: -4.429 local terms energy: -774.179653 where: bonds (distance) C4'-P energy: -135.724 bonds (distance) P-C4' energy: -154.571 flat angles C4'-P-C4' energy: -164.871 flat angles P-C4'-P energy: -109.499 tors. eta vs tors. theta energy: -209.515 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: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2499.648734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.648734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.603848 (E_RNA) where: Base-Base interactions energy: -1723.976 where: short stacking energy: -712.746 Base-Backbone interact. energy: -3.148 local terms energy: -775.479393 where: bonds (distance) C4'-P energy: -151.720 bonds (distance) P-C4' energy: -162.167 flat angles C4'-P-C4' energy: -153.414 flat angles P-C4'-P energy: -106.505 tors. eta vs tors. theta energy: -201.673 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -2428.998130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.998130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.924185 (E_RNA) where: Base-Base interactions energy: -1693.753 where: short stacking energy: -690.968 Base-Backbone interact. energy: 1.493 local terms energy: -743.664738 where: bonds (distance) C4'-P energy: -130.882 bonds (distance) P-C4' energy: -130.798 flat angles C4'-P-C4' energy: -165.855 flat angles P-C4'-P energy: -119.091 tors. eta vs tors. theta energy: -197.039 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2190.946070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.946070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.276224 (E_RNA) where: Base-Base interactions energy: -1488.939 where: short stacking energy: -619.088 Base-Backbone interact. energy: -0.311 local terms energy: -707.026624 where: bonds (distance) C4'-P energy: -129.484 bonds (distance) P-C4' energy: -128.119 flat angles C4'-P-C4' energy: -171.356 flat angles P-C4'-P energy: -100.684 tors. eta vs tors. theta energy: -177.383 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -2114.756386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.756386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.156398 (E_RNA) where: Base-Base interactions energy: -1471.888 where: short stacking energy: -582.759 Base-Backbone interact. energy: -4.603 local terms energy: -646.665439 where: bonds (distance) C4'-P energy: -112.694 bonds (distance) P-C4' energy: -127.895 flat angles C4'-P-C4' energy: -160.307 flat angles P-C4'-P energy: -82.517 tors. eta vs tors. theta energy: -163.252 Dist. restrs. and SS energy: 8.400 (S_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: 129 Temperature: 1.250000 Total energy: -1945.408293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.408293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.536181 (E_RNA) where: Base-Base interactions energy: -1330.689 where: short stacking energy: -560.148 Base-Backbone interact. energy: -3.269 local terms energy: -619.578869 where: bonds (distance) C4'-P energy: -118.059 bonds (distance) P-C4' energy: -122.763 flat angles C4'-P-C4' energy: -139.100 flat angles P-C4'-P energy: -79.607 tors. eta vs tors. theta energy: -160.050 Dist. restrs. and SS energy: 8.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1823.541889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.541889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.889314 (E_RNA) where: Base-Base interactions energy: -1250.677 where: short stacking energy: -504.894 Base-Backbone interact. energy: 4.637 local terms energy: -584.849588 where: bonds (distance) C4'-P energy: -116.459 bonds (distance) P-C4' energy: -125.854 flat angles C4'-P-C4' energy: -141.685 flat angles P-C4'-P energy: -82.420 tors. eta vs tors. theta energy: -118.431 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1669.378965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.378965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.843419 (E_RNA) where: Base-Base interactions energy: -1145.227 where: short stacking energy: -460.380 Base-Backbone interact. energy: -0.231 local terms energy: -541.384671 where: bonds (distance) C4'-P energy: -127.503 bonds (distance) P-C4' energy: -103.207 flat angles C4'-P-C4' energy: -129.365 flat angles P-C4'-P energy: -70.625 tors. eta vs tors. theta energy: -110.685 Dist. restrs. and SS energy: 17.464 (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: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2753.204415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.204415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.375644 (E_RNA) where: Base-Base interactions energy: -1902.228 where: short stacking energy: -835.190 Base-Backbone interact. energy: -2.815 local terms energy: -850.332414 where: bonds (distance) C4'-P energy: -134.055 bonds (distance) P-C4' energy: -155.295 flat angles C4'-P-C4' energy: -186.808 flat angles P-C4'-P energy: -120.165 tors. eta vs tors. theta energy: -254.009 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: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2646.446140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.446140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.408186 (E_RNA) where: Base-Base interactions energy: -1821.909 where: short stacking energy: -776.153 Base-Backbone interact. energy: -3.282 local terms energy: -838.216626 where: bonds (distance) C4'-P energy: -153.078 bonds (distance) P-C4' energy: -142.833 flat angles C4'-P-C4' energy: -184.769 flat angles P-C4'-P energy: -124.968 tors. eta vs tors. theta energy: -232.569 Dist. restrs. and SS energy: 16.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2513.131810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.131810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.977306 (E_RNA) where: Base-Base interactions energy: -1714.418 where: short stacking energy: -718.044 Base-Backbone interact. energy: -1.733 local terms energy: -798.826192 where: bonds (distance) C4'-P energy: -151.133 bonds (distance) P-C4' energy: -153.010 flat angles C4'-P-C4' energy: -167.710 flat angles P-C4'-P energy: -110.579 tors. eta vs tors. theta energy: -216.395 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2433.775490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.775490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.243406 (E_RNA) where: Base-Base interactions energy: -1714.586 where: short stacking energy: -714.658 Base-Backbone interact. energy: -2.798 local terms energy: -718.859104 where: bonds (distance) C4'-P energy: -132.148 bonds (distance) P-C4' energy: -145.045 flat angles C4'-P-C4' energy: -154.625 flat angles P-C4'-P energy: -98.927 tors. eta vs tors. theta energy: -188.115 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -2407.692747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.692747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.516026 (E_RNA) where: Base-Base interactions energy: -1673.659 where: short stacking energy: -660.471 Base-Backbone interact. energy: -4.865 local terms energy: -733.992191 where: bonds (distance) C4'-P energy: -143.180 bonds (distance) P-C4' energy: -138.314 flat angles C4'-P-C4' energy: -167.507 flat angles P-C4'-P energy: -91.825 tors. eta vs tors. theta energy: -193.167 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: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2223.016424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.016424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.541730 (E_RNA) where: Base-Base interactions energy: -1525.636 where: short stacking energy: -642.275 Base-Backbone interact. energy: -2.514 local terms energy: -700.392084 where: bonds (distance) C4'-P energy: -147.371 bonds (distance) P-C4' energy: -121.083 flat angles C4'-P-C4' energy: -159.210 flat angles P-C4'-P energy: -88.534 tors. eta vs tors. theta energy: -184.195 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -2097.945999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.945999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.338201 (E_RNA) where: Base-Base interactions energy: -1457.916 where: short stacking energy: -592.380 Base-Backbone interact. energy: 4.225 local terms energy: -653.647289 where: bonds (distance) C4'-P energy: -113.639 bonds (distance) P-C4' energy: -126.752 flat angles C4'-P-C4' energy: -156.439 flat angles P-C4'-P energy: -90.971 tors. eta vs tors. theta energy: -165.845 Dist. restrs. and SS energy: 9.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1895.271726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.271726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.176670 (E_RNA) where: Base-Base interactions energy: -1312.046 where: short stacking energy: -545.121 Base-Backbone interact. energy: 3.281 local terms energy: -603.411903 where: bonds (distance) C4'-P energy: -120.506 bonds (distance) P-C4' energy: -127.903 flat angles C4'-P-C4' energy: -150.881 flat angles P-C4'-P energy: -62.318 tors. eta vs tors. theta energy: -141.804 Dist. restrs. and SS energy: 16.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1778.922786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.922786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.731709 (E_RNA) where: Base-Base interactions energy: -1246.605 where: short stacking energy: -518.966 Base-Backbone interact. energy: 9.543 local terms energy: -551.669308 where: bonds (distance) C4'-P energy: -111.549 bonds (distance) P-C4' energy: -125.650 flat angles C4'-P-C4' energy: -121.938 flat angles P-C4'-P energy: -68.264 tors. eta vs tors. theta energy: -124.269 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1720.340488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.340488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.774026 (E_RNA) where: Base-Base interactions energy: -1160.549 where: short stacking energy: -484.677 Base-Backbone interact. energy: 3.199 local terms energy: -591.424280 where: bonds (distance) C4'-P energy: -136.734 bonds (distance) P-C4' energy: -146.563 flat angles C4'-P-C4' energy: -124.893 flat angles P-C4'-P energy: -71.493 tors. eta vs tors. theta energy: -111.743 Dist. restrs. and SS energy: 28.434 (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: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2757.077994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.077994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.020443 (E_RNA) where: Base-Base interactions energy: -1897.768 where: short stacking energy: -823.896 Base-Backbone interact. energy: 1.423 local terms energy: -863.675726 where: bonds (distance) C4'-P energy: -149.654 bonds (distance) P-C4' energy: -163.230 flat angles C4'-P-C4' energy: -173.197 flat angles P-C4'-P energy: -130.293 tors. eta vs tors. theta energy: -247.301 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: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2609.844309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.844309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.247239 (E_RNA) where: Base-Base interactions energy: -1795.785 where: short stacking energy: -733.345 Base-Backbone interact. energy: -2.365 local terms energy: -824.097923 where: bonds (distance) C4'-P energy: -140.560 bonds (distance) P-C4' energy: -158.466 flat angles C4'-P-C4' energy: -185.516 flat angles P-C4'-P energy: -115.035 tors. eta vs tors. theta energy: -224.521 Dist. restrs. and SS energy: 12.403 (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: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2595.709946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.709946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.462594 (E_RNA) where: Base-Base interactions energy: -1768.393 where: short stacking energy: -741.811 Base-Backbone interact. energy: 1.071 local terms energy: -831.140325 where: bonds (distance) C4'-P energy: -144.605 bonds (distance) P-C4' energy: -160.572 flat angles C4'-P-C4' energy: -180.424 flat angles P-C4'-P energy: -121.998 tors. eta vs tors. theta energy: -223.541 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: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2419.719777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.719777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.539583 (E_RNA) where: Base-Base interactions energy: -1679.060 where: short stacking energy: -672.436 Base-Backbone interact. energy: -2.635 local terms energy: -744.844934 where: bonds (distance) C4'-P energy: -148.869 bonds (distance) P-C4' energy: -142.044 flat angles C4'-P-C4' energy: -158.614 flat angles P-C4'-P energy: -103.183 tors. eta vs tors. theta energy: -192.136 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2385.237437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.237437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.393146 (E_RNA) where: Base-Base interactions energy: -1647.725 where: short stacking energy: -682.940 Base-Backbone interact. energy: -2.948 local terms energy: -737.720641 where: bonds (distance) C4'-P energy: -144.165 bonds (distance) P-C4' energy: -145.325 flat angles C4'-P-C4' energy: -147.280 flat angles P-C4'-P energy: -109.645 tors. eta vs tors. theta energy: -191.305 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -2242.467124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.467124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.190921 (E_RNA) where: Base-Base interactions energy: -1528.898 where: short stacking energy: -649.152 Base-Backbone interact. energy: 3.778 local terms energy: -725.070759 where: bonds (distance) C4'-P energy: -126.394 bonds (distance) P-C4' energy: -146.365 flat angles C4'-P-C4' energy: -156.088 flat angles P-C4'-P energy: -91.630 tors. eta vs tors. theta energy: -204.594 Dist. restrs. and SS energy: 7.724 (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: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -2147.470914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.470914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.595838 (E_RNA) where: Base-Base interactions energy: -1482.640 where: short stacking energy: -625.258 Base-Backbone interact. energy: -3.762 local terms energy: -671.193289 where: bonds (distance) C4'-P energy: -118.431 bonds (distance) P-C4' energy: -135.919 flat angles C4'-P-C4' energy: -139.865 flat angles P-C4'-P energy: -98.552 tors. eta vs tors. theta energy: -178.428 Dist. restrs. and SS energy: 10.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1944.078006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.078006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.352492 (E_RNA) where: Base-Base interactions energy: -1314.246 where: short stacking energy: -575.405 Base-Backbone interact. energy: -2.462 local terms energy: -639.644373 where: bonds (distance) C4'-P energy: -130.016 bonds (distance) P-C4' energy: -128.803 flat angles C4'-P-C4' energy: -147.552 flat angles P-C4'-P energy: -86.159 tors. eta vs tors. theta energy: -147.115 Dist. restrs. and SS energy: 12.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1754.063032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.063032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.531468 (E_RNA) where: Base-Base interactions energy: -1181.762 where: short stacking energy: -484.573 Base-Backbone interact. energy: 3.463 local terms energy: -606.232577 where: bonds (distance) C4'-P energy: -129.475 bonds (distance) P-C4' energy: -118.122 flat angles C4'-P-C4' energy: -144.510 flat angles P-C4'-P energy: -90.145 tors. eta vs tors. theta energy: -123.980 Dist. restrs. and SS energy: 30.468 (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: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1692.603035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.603035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.438900 (E_RNA) where: Base-Base interactions energy: -1161.139 where: short stacking energy: -494.062 Base-Backbone interact. energy: 0.388 local terms energy: -557.687268 where: bonds (distance) C4'-P energy: -95.612 bonds (distance) P-C4' energy: -128.156 flat angles C4'-P-C4' energy: -143.120 flat angles P-C4'-P energy: -64.951 tors. eta vs tors. theta energy: -125.849 Dist. restrs. and SS energy: 25.836 (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: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2742.144793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.144793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.545591 (E_RNA) where: Base-Base interactions energy: -1860.714 where: short stacking energy: -829.454 Base-Backbone interact. energy: -3.709 local terms energy: -881.122477 where: bonds (distance) C4'-P energy: -165.740 bonds (distance) P-C4' energy: -159.571 flat angles C4'-P-C4' energy: -191.387 flat angles P-C4'-P energy: -119.179 tors. eta vs tors. theta energy: -245.244 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2662.319320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.319320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.467549 (E_RNA) where: Base-Base interactions energy: -1842.875 where: short stacking energy: -780.274 Base-Backbone interact. energy: 0.588 local terms energy: -834.180154 where: bonds (distance) C4'-P energy: -155.399 bonds (distance) P-C4' energy: -160.324 flat angles C4'-P-C4' energy: -187.116 flat angles P-C4'-P energy: -106.155 tors. eta vs tors. theta energy: -225.187 Dist. restrs. and SS energy: 14.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2599.952740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.952740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.006998 (E_RNA) where: Base-Base interactions energy: -1779.502 where: short stacking energy: -757.616 Base-Backbone interact. energy: -1.553 local terms energy: -821.951167 where: bonds (distance) C4'-P energy: -149.239 bonds (distance) P-C4' energy: -149.904 flat angles C4'-P-C4' energy: -179.396 flat angles P-C4'-P energy: -121.169 tors. eta vs tors. theta energy: -222.244 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: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2467.484272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.484272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.111884 (E_RNA) where: Base-Base interactions energy: -1738.735 where: short stacking energy: -712.266 Base-Backbone interact. energy: 2.613 local terms energy: -736.990549 where: bonds (distance) C4'-P energy: -129.250 bonds (distance) P-C4' energy: -140.087 flat angles C4'-P-C4' energy: -170.754 flat angles P-C4'-P energy: -93.633 tors. eta vs tors. theta energy: -203.267 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2274.333938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.333938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.535873 (E_RNA) where: Base-Base interactions energy: -1561.210 where: short stacking energy: -629.977 Base-Backbone interact. energy: -2.876 local terms energy: -723.450354 where: bonds (distance) C4'-P energy: -131.325 bonds (distance) P-C4' energy: -145.038 flat angles C4'-P-C4' energy: -151.113 flat angles P-C4'-P energy: -107.261 tors. eta vs tors. theta energy: -188.714 Dist. restrs. and SS energy: 13.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -2277.025081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.025081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.658232 (E_RNA) where: Base-Base interactions energy: -1574.456 where: short stacking energy: -653.479 Base-Backbone interact. energy: -0.785 local terms energy: -703.417677 where: bonds (distance) C4'-P energy: -146.075 bonds (distance) P-C4' energy: -134.646 flat angles C4'-P-C4' energy: -147.331 flat angles P-C4'-P energy: -88.887 tors. eta vs tors. theta energy: -186.479 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: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2128.508314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.508314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.675824 (E_RNA) where: Base-Base interactions energy: -1469.957 where: short stacking energy: -591.528 Base-Backbone interact. energy: -3.059 local terms energy: -663.660217 where: bonds (distance) C4'-P energy: -120.998 bonds (distance) P-C4' energy: -117.390 flat angles C4'-P-C4' energy: -156.149 flat angles P-C4'-P energy: -103.688 tors. eta vs tors. theta energy: -165.436 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1922.726919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.726919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.730168 (E_RNA) where: Base-Base interactions energy: -1310.891 where: short stacking energy: -526.527 Base-Backbone interact. energy: -1.486 local terms energy: -618.353592 where: bonds (distance) C4'-P energy: -143.917 bonds (distance) P-C4' energy: -140.114 flat angles C4'-P-C4' energy: -133.546 flat angles P-C4'-P energy: -73.492 tors. eta vs tors. theta energy: -127.285 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1745.019772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.019772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.491889 (E_RNA) where: Base-Base interactions energy: -1176.523 where: short stacking energy: -484.076 Base-Backbone interact. energy: 1.666 local terms energy: -581.635383 where: bonds (distance) C4'-P energy: -120.206 bonds (distance) P-C4' energy: -123.584 flat angles C4'-P-C4' energy: -145.705 flat angles P-C4'-P energy: -70.225 tors. eta vs tors. theta energy: -121.916 Dist. restrs. and SS energy: 11.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1696.834234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.834234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.030873 (E_RNA) where: Base-Base interactions energy: -1178.124 where: short stacking energy: -484.074 Base-Backbone interact. energy: 11.738 local terms energy: -545.645014 where: bonds (distance) C4'-P energy: -134.708 bonds (distance) P-C4' energy: -111.730 flat angles C4'-P-C4' energy: -111.196 flat angles P-C4'-P energy: -73.799 tors. eta vs tors. theta energy: -114.213 Dist. restrs. and SS energy: 15.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2762.559542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.559542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.405344 (E_RNA) where: Base-Base interactions energy: -1895.321 where: short stacking energy: -824.614 Base-Backbone interact. energy: -4.126 local terms energy: -864.957471 where: bonds (distance) C4'-P energy: -163.188 bonds (distance) P-C4' energy: -170.304 flat angles C4'-P-C4' energy: -161.783 flat angles P-C4'-P energy: -127.731 tors. eta vs tors. theta energy: -241.952 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: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2639.078374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.078374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.891604 (E_RNA) where: Base-Base interactions energy: -1825.186 where: short stacking energy: -773.964 Base-Backbone interact. energy: -0.053 local terms energy: -827.652166 where: bonds (distance) C4'-P energy: -150.069 bonds (distance) P-C4' energy: -148.848 flat angles C4'-P-C4' energy: -179.964 flat angles P-C4'-P energy: -125.232 tors. eta vs tors. theta energy: -223.539 Dist. restrs. and SS energy: 13.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2615.662054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.662054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.261172 (E_RNA) where: Base-Base interactions energy: -1852.839 where: short stacking energy: -753.284 Base-Backbone interact. energy: 0.924 local terms energy: -766.346452 where: bonds (distance) C4'-P energy: -136.358 bonds (distance) P-C4' energy: -141.335 flat angles C4'-P-C4' energy: -171.731 flat angles P-C4'-P energy: -89.066 tors. eta vs tors. theta energy: -227.856 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2469.307884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.307884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.812385 (E_RNA) where: Base-Base interactions energy: -1732.659 where: short stacking energy: -703.189 Base-Backbone interact. energy: -4.282 local terms energy: -738.871014 where: bonds (distance) C4'-P energy: -140.477 bonds (distance) P-C4' energy: -127.483 flat angles C4'-P-C4' energy: -163.483 flat angles P-C4'-P energy: -110.921 tors. eta vs tors. theta energy: -196.507 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -2280.803478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.803478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.819030 (E_RNA) where: Base-Base interactions energy: -1546.868 where: short stacking energy: -644.204 Base-Backbone interact. energy: -4.075 local terms energy: -737.875948 where: bonds (distance) C4'-P energy: -146.996 bonds (distance) P-C4' energy: -137.774 flat angles C4'-P-C4' energy: -155.172 flat angles P-C4'-P energy: -107.981 tors. eta vs tors. theta energy: -189.954 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -2308.307242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.307242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.898104 (E_RNA) where: Base-Base interactions energy: -1628.628 where: short stacking energy: -646.727 Base-Backbone interact. energy: -0.802 local terms energy: -684.467540 where: bonds (distance) C4'-P energy: -115.843 bonds (distance) P-C4' energy: -140.624 flat angles C4'-P-C4' energy: -145.431 flat angles P-C4'-P energy: -95.487 tors. eta vs tors. theta energy: -187.083 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -2106.196796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.196796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.811867 (E_RNA) where: Base-Base interactions energy: -1468.650 where: short stacking energy: -619.890 Base-Backbone interact. energy: 0.397 local terms energy: -651.559241 where: bonds (distance) C4'-P energy: -102.511 bonds (distance) P-C4' energy: -140.387 flat angles C4'-P-C4' energy: -155.728 flat angles P-C4'-P energy: -79.039 tors. eta vs tors. theta energy: -173.895 Dist. restrs. and SS energy: 13.615 (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: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1879.478434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.478434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.043075 (E_RNA) where: Base-Base interactions energy: -1264.572 where: short stacking energy: -494.555 Base-Backbone interact. energy: 0.657 local terms energy: -624.127813 where: bonds (distance) C4'-P energy: -117.236 bonds (distance) P-C4' energy: -142.922 flat angles C4'-P-C4' energy: -156.851 flat angles P-C4'-P energy: -87.844 tors. eta vs tors. theta energy: -119.276 Dist. restrs. and SS energy: 8.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1658.748454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.748454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.555847 (E_RNA) where: Base-Base interactions energy: -1137.154 where: short stacking energy: -429.507 Base-Backbone interact. energy: 7.844 local terms energy: -550.246555 where: bonds (distance) C4'-P energy: -119.120 bonds (distance) P-C4' energy: -147.382 flat angles C4'-P-C4' energy: -121.963 flat angles P-C4'-P energy: -72.074 tors. eta vs tors. theta energy: -89.707 Dist. restrs. and SS energy: 20.807 (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: 133 Temperature: 1.350000 Total energy: -1660.725445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.725445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.556802 (E_RNA) where: Base-Base interactions energy: -1145.965 where: short stacking energy: -456.012 Base-Backbone interact. energy: -0.054 local terms energy: -527.538048 where: bonds (distance) C4'-P energy: -116.361 bonds (distance) P-C4' energy: -110.271 flat angles C4'-P-C4' energy: -122.236 flat angles P-C4'-P energy: -74.071 tors. eta vs tors. theta energy: -104.599 Dist. restrs. and SS energy: 12.831 (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: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2750.229298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.229298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.745443 (E_RNA) where: Base-Base interactions energy: -1888.252 where: short stacking energy: -807.732 Base-Backbone interact. energy: -1.390 local terms energy: -863.103186 where: bonds (distance) C4'-P energy: -156.017 bonds (distance) P-C4' energy: -153.053 flat angles C4'-P-C4' energy: -181.015 flat angles P-C4'-P energy: -121.682 tors. eta vs tors. theta energy: -251.337 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: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2593.770556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.770556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.532212 (E_RNA) where: Base-Base interactions energy: -1789.344 where: short stacking energy: -737.406 Base-Backbone interact. energy: -1.083 local terms energy: -816.105154 where: bonds (distance) C4'-P energy: -143.163 bonds (distance) P-C4' energy: -147.937 flat angles C4'-P-C4' energy: -183.688 flat angles P-C4'-P energy: -125.181 tors. eta vs tors. theta energy: -216.137 Dist. restrs. and SS energy: 12.762 (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: 134 Temperature: 1.000000 Total energy: -2617.962927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.962927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.734782 (E_RNA) where: Base-Base interactions energy: -1819.806 where: short stacking energy: -753.737 Base-Backbone interact. energy: 0.522 local terms energy: -802.451011 where: bonds (distance) C4'-P energy: -148.750 bonds (distance) P-C4' energy: -141.789 flat angles C4'-P-C4' energy: -176.055 flat angles P-C4'-P energy: -121.350 tors. eta vs tors. theta energy: -214.506 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2444.486402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.486402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.903137 (E_RNA) where: Base-Base interactions energy: -1726.872 where: short stacking energy: -739.788 Base-Backbone interact. energy: -2.932 local terms energy: -718.099564 where: bonds (distance) C4'-P energy: -127.611 bonds (distance) P-C4' energy: -145.749 flat angles C4'-P-C4' energy: -160.445 flat angles P-C4'-P energy: -93.870 tors. eta vs tors. theta energy: -190.424 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -2282.925871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.925871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.139617 (E_RNA) where: Base-Base interactions energy: -1581.232 where: short stacking energy: -685.887 Base-Backbone interact. energy: -3.019 local terms energy: -703.888897 where: bonds (distance) C4'-P energy: -130.317 bonds (distance) P-C4' energy: -123.342 flat angles C4'-P-C4' energy: -158.273 flat angles P-C4'-P energy: -104.845 tors. eta vs tors. theta energy: -187.112 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -2324.704443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.704443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.084792 (E_RNA) where: Base-Base interactions energy: -1595.092 where: short stacking energy: -663.820 Base-Backbone interact. energy: -3.517 local terms energy: -733.475777 where: bonds (distance) C4'-P energy: -135.609 bonds (distance) P-C4' energy: -129.692 flat angles C4'-P-C4' energy: -153.687 flat angles P-C4'-P energy: -113.711 tors. eta vs tors. theta energy: -200.777 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2113.783271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.783271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.901814 (E_RNA) where: Base-Base interactions energy: -1459.161 where: short stacking energy: -611.009 Base-Backbone interact. energy: -1.984 local terms energy: -663.756611 where: bonds (distance) C4'-P energy: -141.105 bonds (distance) P-C4' energy: -118.287 flat angles C4'-P-C4' energy: -144.892 flat angles P-C4'-P energy: -73.640 tors. eta vs tors. theta energy: -185.833 Dist. restrs. and SS energy: 11.119 (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: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1931.715916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.715916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.058896 (E_RNA) where: Base-Base interactions energy: -1343.830 where: short stacking energy: -513.121 Base-Backbone interact. energy: 1.363 local terms energy: -596.592760 where: bonds (distance) C4'-P energy: -124.071 bonds (distance) P-C4' energy: -121.820 flat angles C4'-P-C4' energy: -131.191 flat angles P-C4'-P energy: -82.753 tors. eta vs tors. theta energy: -136.757 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1803.520799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.520799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.884193 (E_RNA) where: Base-Base interactions energy: -1221.103 where: short stacking energy: -497.328 Base-Backbone interact. energy: -1.354 local terms energy: -594.426655 where: bonds (distance) C4'-P energy: -128.958 bonds (distance) P-C4' energy: -126.355 flat angles C4'-P-C4' energy: -134.231 flat angles P-C4'-P energy: -78.475 tors. eta vs tors. theta energy: -126.407 Dist. restrs. and SS energy: 13.363 (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: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1616.715891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.715891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.841304 (E_RNA) where: Base-Base interactions energy: -1123.268 where: short stacking energy: -435.284 Base-Backbone interact. energy: 0.726 local terms energy: -512.299075 where: bonds (distance) C4'-P energy: -125.374 bonds (distance) P-C4' energy: -111.401 flat angles C4'-P-C4' energy: -122.554 flat angles P-C4'-P energy: -66.542 tors. eta vs tors. theta energy: -86.428 Dist. restrs. and SS energy: 18.125 (S_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: 135 Temperature: 0.900000 Total energy: -2771.482495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.482495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.248191 (E_RNA) where: Base-Base interactions energy: -1905.331 where: short stacking energy: -819.270 Base-Backbone interact. energy: -4.676 local terms energy: -863.240639 where: bonds (distance) C4'-P energy: -154.943 bonds (distance) P-C4' energy: -154.800 flat angles C4'-P-C4' energy: -189.458 flat angles P-C4'-P energy: -108.119 tors. eta vs tors. theta energy: -255.920 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2698.775061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.775061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.700391 (E_RNA) where: Base-Base interactions energy: -1873.879 where: short stacking energy: -804.654 Base-Backbone interact. energy: -5.399 local terms energy: -822.422385 where: bonds (distance) C4'-P energy: -144.223 bonds (distance) P-C4' energy: -152.224 flat angles C4'-P-C4' energy: -174.116 flat angles P-C4'-P energy: -122.294 tors. eta vs tors. theta energy: -229.566 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2524.740491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.740491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.824748 (E_RNA) where: Base-Base interactions energy: -1752.770 where: short stacking energy: -710.553 Base-Backbone interact. energy: -1.957 local terms energy: -785.097532 where: bonds (distance) C4'-P energy: -152.488 bonds (distance) P-C4' energy: -149.306 flat angles C4'-P-C4' energy: -161.369 flat angles P-C4'-P energy: -104.839 tors. eta vs tors. theta energy: -217.095 Dist. restrs. and SS energy: 15.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2457.027250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.027250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.922004 (E_RNA) where: Base-Base interactions energy: -1703.004 where: short stacking energy: -693.396 Base-Backbone interact. energy: -3.265 local terms energy: -755.653563 where: bonds (distance) C4'-P energy: -139.316 bonds (distance) P-C4' energy: -133.068 flat angles C4'-P-C4' energy: -169.504 flat angles P-C4'-P energy: -110.067 tors. eta vs tors. theta energy: -203.699 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -2325.456761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.456761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.075370 (E_RNA) where: Base-Base interactions energy: -1599.388 where: short stacking energy: -674.573 Base-Backbone interact. energy: -4.900 local terms energy: -726.786651 where: bonds (distance) C4'-P energy: -132.478 bonds (distance) P-C4' energy: -144.136 flat angles C4'-P-C4' energy: -164.555 flat angles P-C4'-P energy: -97.823 tors. eta vs tors. theta energy: -187.794 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -2275.257899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.257899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.288130 (E_RNA) where: Base-Base interactions energy: -1599.810 where: short stacking energy: -646.439 Base-Backbone interact. energy: -3.614 local terms energy: -673.864374 where: bonds (distance) C4'-P energy: -114.720 bonds (distance) P-C4' energy: -113.843 flat angles C4'-P-C4' energy: -152.614 flat angles P-C4'-P energy: -99.695 tors. eta vs tors. theta energy: -192.992 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: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -2087.314487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.314487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.143844 (E_RNA) where: Base-Base interactions energy: -1447.614 where: short stacking energy: -588.159 Base-Backbone interact. energy: -1.521 local terms energy: -648.009117 where: bonds (distance) C4'-P energy: -135.541 bonds (distance) P-C4' energy: -127.406 flat angles C4'-P-C4' energy: -145.791 flat angles P-C4'-P energy: -64.930 tors. eta vs tors. theta energy: -174.341 Dist. restrs. and SS energy: 9.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1914.077935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.077935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.826614 (E_RNA) where: Base-Base interactions energy: -1301.765 where: short stacking energy: -526.769 Base-Backbone interact. energy: 0.170 local terms energy: -621.231432 where: bonds (distance) C4'-P energy: -118.486 bonds (distance) P-C4' energy: -117.202 flat angles C4'-P-C4' energy: -152.360 flat angles P-C4'-P energy: -87.388 tors. eta vs tors. theta energy: -145.796 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: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1856.256038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.256038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.058542 (E_RNA) where: Base-Base interactions energy: -1307.750 where: short stacking energy: -534.365 Base-Backbone interact. energy: -2.011 local terms energy: -562.297259 where: bonds (distance) C4'-P energy: -102.907 bonds (distance) P-C4' energy: -118.475 flat angles C4'-P-C4' energy: -126.441 flat angles P-C4'-P energy: -84.456 tors. eta vs tors. theta energy: -130.018 Dist. restrs. and SS energy: 15.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1704.423172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.423172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.499881 (E_RNA) where: Base-Base interactions energy: -1133.718 where: short stacking energy: -475.056 Base-Backbone interact. energy: -1.098 local terms energy: -585.684055 where: bonds (distance) C4'-P energy: -114.166 bonds (distance) P-C4' energy: -135.725 flat angles C4'-P-C4' energy: -135.315 flat angles P-C4'-P energy: -79.912 tors. eta vs tors. theta energy: -120.567 Dist. restrs. and SS energy: 16.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2739.523094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.523094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.207863 (E_RNA) where: Base-Base interactions energy: -1886.634 where: short stacking energy: -774.205 Base-Backbone interact. energy: -3.618 local terms energy: -851.956342 where: bonds (distance) C4'-P energy: -148.472 bonds (distance) P-C4' energy: -163.896 flat angles C4'-P-C4' energy: -170.122 flat angles P-C4'-P energy: -128.969 tors. eta vs tors. theta energy: -240.498 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2679.289260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.289260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.863909 (E_RNA) where: Base-Base interactions energy: -1853.315 where: short stacking energy: -768.990 Base-Backbone interact. energy: -2.797 local terms energy: -825.752124 where: bonds (distance) C4'-P energy: -148.861 bonds (distance) P-C4' energy: -154.621 flat angles C4'-P-C4' energy: -182.555 flat angles P-C4'-P energy: -101.087 tors. eta vs tors. theta energy: -238.629 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: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2558.588281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.588281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.554663 (E_RNA) where: Base-Base interactions energy: -1755.753 where: short stacking energy: -756.305 Base-Backbone interact. energy: -1.914 local terms energy: -806.887539 where: bonds (distance) C4'-P energy: -153.353 bonds (distance) P-C4' energy: -162.822 flat angles C4'-P-C4' energy: -171.943 flat angles P-C4'-P energy: -114.925 tors. eta vs tors. theta energy: -203.844 Dist. restrs. and SS energy: 5.966 (S_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: -2454.348523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.348523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.461642 (E_RNA) where: Base-Base interactions energy: -1688.350 where: short stacking energy: -705.970 Base-Backbone interact. energy: -0.647 local terms energy: -779.464001 where: bonds (distance) C4'-P energy: -133.081 bonds (distance) P-C4' energy: -163.933 flat angles C4'-P-C4' energy: -151.256 flat angles P-C4'-P energy: -111.674 tors. eta vs tors. theta energy: -219.520 Dist. restrs. and SS energy: 14.113 (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: 136 Temperature: 1.100000 Total energy: -2343.978745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.978745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.408972 (E_RNA) where: Base-Base interactions energy: -1609.628 where: short stacking energy: -654.181 Base-Backbone interact. energy: 0.161 local terms energy: -736.942170 where: bonds (distance) C4'-P energy: -127.412 bonds (distance) P-C4' energy: -145.174 flat angles C4'-P-C4' energy: -163.612 flat angles P-C4'-P energy: -102.310 tors. eta vs tors. theta energy: -198.434 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: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -2207.934593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.934593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.610050 (E_RNA) where: Base-Base interactions energy: -1530.362 where: short stacking energy: -637.449 Base-Backbone interact. energy: 4.552 local terms energy: -689.800295 where: bonds (distance) C4'-P energy: -122.706 bonds (distance) P-C4' energy: -133.813 flat angles C4'-P-C4' energy: -160.502 flat angles P-C4'-P energy: -86.220 tors. eta vs tors. theta energy: -186.560 Dist. restrs. and SS energy: 7.675 (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: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -2159.491311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.491311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.810185 (E_RNA) where: Base-Base interactions energy: -1499.628 where: short stacking energy: -608.512 Base-Backbone interact. energy: 1.585 local terms energy: -667.767218 where: bonds (distance) C4'-P energy: -128.192 bonds (distance) P-C4' energy: -129.692 flat angles C4'-P-C4' energy: -145.911 flat angles P-C4'-P energy: -96.853 tors. eta vs tors. theta energy: -167.119 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1981.938657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.938657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.565776 (E_RNA) where: Base-Base interactions energy: -1369.095 where: short stacking energy: -561.439 Base-Backbone interact. energy: 1.066 local terms energy: -620.536070 where: bonds (distance) C4'-P energy: -133.564 bonds (distance) P-C4' energy: -127.850 flat angles C4'-P-C4' energy: -135.722 flat angles P-C4'-P energy: -73.402 tors. eta vs tors. theta energy: -149.997 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1831.491414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.491414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.372418 (E_RNA) where: Base-Base interactions energy: -1243.632 where: short stacking energy: -514.459 Base-Backbone interact. energy: 1.167 local terms energy: -597.906670 where: bonds (distance) C4'-P energy: -124.606 bonds (distance) P-C4' energy: -132.187 flat angles C4'-P-C4' energy: -129.998 flat angles P-C4'-P energy: -72.397 tors. eta vs tors. theta energy: -138.719 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1626.185798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.185798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.537067 (E_RNA) where: Base-Base interactions energy: -1132.535 where: short stacking energy: -425.032 Base-Backbone interact. energy: 3.012 local terms energy: -512.014150 where: bonds (distance) C4'-P energy: -107.166 bonds (distance) P-C4' energy: -129.618 flat angles C4'-P-C4' energy: -112.023 flat angles P-C4'-P energy: -65.521 tors. eta vs tors. theta energy: -97.687 Dist. restrs. and SS energy: 15.351 (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: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2760.168093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.168093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.336636 (E_RNA) where: Base-Base interactions energy: -1897.314 where: short stacking energy: -793.753 Base-Backbone interact. energy: -5.010 local terms energy: -861.012759 where: bonds (distance) C4'-P energy: -171.632 bonds (distance) P-C4' energy: -157.763 flat angles C4'-P-C4' energy: -189.315 flat angles P-C4'-P energy: -114.340 tors. eta vs tors. theta energy: -227.962 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: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2675.411897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.411897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.571566 (E_RNA) where: Base-Base interactions energy: -1847.106 where: short stacking energy: -770.411 Base-Backbone interact. energy: -4.457 local terms energy: -826.008707 where: bonds (distance) C4'-P energy: -159.361 bonds (distance) P-C4' energy: -151.492 flat angles C4'-P-C4' energy: -175.344 flat angles P-C4'-P energy: -110.021 tors. eta vs tors. theta energy: -229.792 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: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2581.574659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.574659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.262394 (E_RNA) where: Base-Base interactions energy: -1764.824 where: short stacking energy: -716.046 Base-Backbone interact. energy: -1.546 local terms energy: -819.892263 where: bonds (distance) C4'-P energy: -166.108 bonds (distance) P-C4' energy: -145.832 flat angles C4'-P-C4' energy: -178.354 flat angles P-C4'-P energy: -118.785 tors. eta vs tors. theta energy: -210.813 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2435.762608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.762608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.658504 (E_RNA) where: Base-Base interactions energy: -1694.565 where: short stacking energy: -709.240 Base-Backbone interact. energy: -1.089 local terms energy: -752.004380 where: bonds (distance) C4'-P energy: -140.343 bonds (distance) P-C4' energy: -138.406 flat angles C4'-P-C4' energy: -153.502 flat angles P-C4'-P energy: -104.473 tors. eta vs tors. theta energy: -215.279 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2343.864875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.864875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.755048 (E_RNA) where: Base-Base interactions energy: -1568.224 where: short stacking energy: -665.233 Base-Backbone interact. energy: -0.677 local terms energy: -778.854508 where: bonds (distance) C4'-P energy: -134.159 bonds (distance) P-C4' energy: -149.925 flat angles C4'-P-C4' energy: -178.084 flat angles P-C4'-P energy: -109.162 tors. eta vs tors. theta energy: -207.525 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -2226.062790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.062790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.739845 (E_RNA) where: Base-Base interactions energy: -1528.335 where: short stacking energy: -651.744 Base-Backbone interact. energy: -1.621 local terms energy: -703.783338 where: bonds (distance) C4'-P energy: -160.277 bonds (distance) P-C4' energy: -129.936 flat angles C4'-P-C4' energy: -136.957 flat angles P-C4'-P energy: -97.520 tors. eta vs tors. theta energy: -179.094 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -2174.486191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.486191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.555727 (E_RNA) where: Base-Base interactions energy: -1474.561 where: short stacking energy: -603.778 Base-Backbone interact. energy: -1.139 local terms energy: -707.855984 where: bonds (distance) C4'-P energy: -124.673 bonds (distance) P-C4' energy: -139.130 flat angles C4'-P-C4' energy: -149.506 flat angles P-C4'-P energy: -112.946 tors. eta vs tors. theta energy: -181.601 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1945.421326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.421326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.448594 (E_RNA) where: Base-Base interactions energy: -1346.641 where: short stacking energy: -575.319 Base-Backbone interact. energy: -4.267 local terms energy: -605.540702 where: bonds (distance) C4'-P energy: -119.929 bonds (distance) P-C4' energy: -102.118 flat angles C4'-P-C4' energy: -141.953 flat angles P-C4'-P energy: -80.341 tors. eta vs tors. theta energy: -161.199 Dist. restrs. and SS energy: 11.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1771.924306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.924306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.912482 (E_RNA) where: Base-Base interactions energy: -1219.946 where: short stacking energy: -484.998 Base-Backbone interact. energy: 1.182 local terms energy: -563.147711 where: bonds (distance) C4'-P energy: -125.051 bonds (distance) P-C4' energy: -128.248 flat angles C4'-P-C4' energy: -114.558 flat angles P-C4'-P energy: -75.135 tors. eta vs tors. theta energy: -120.156 Dist. restrs. and SS energy: 9.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1617.617693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.617693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.719760 (E_RNA) where: Base-Base interactions energy: -1101.835 where: short stacking energy: -430.649 Base-Backbone interact. energy: -5.633 local terms energy: -534.251126 where: bonds (distance) C4'-P energy: -118.754 bonds (distance) P-C4' energy: -133.371 flat angles C4'-P-C4' energy: -121.845 flat angles P-C4'-P energy: -64.393 tors. eta vs tors. theta energy: -95.888 Dist. restrs. and SS energy: 24.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2751.439805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.439805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.840164 (E_RNA) where: Base-Base interactions energy: -1914.082 where: short stacking energy: -822.961 Base-Backbone interact. energy: -3.536 local terms energy: -837.222177 where: bonds (distance) C4'-P energy: -150.743 bonds (distance) P-C4' energy: -145.808 flat angles C4'-P-C4' energy: -174.436 flat angles P-C4'-P energy: -116.849 tors. eta vs tors. theta energy: -249.387 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2652.767141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.767141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.614214 (E_RNA) where: Base-Base interactions energy: -1820.259 where: short stacking energy: -753.613 Base-Backbone interact. energy: -0.880 local terms energy: -833.476077 where: bonds (distance) C4'-P energy: -153.505 bonds (distance) P-C4' energy: -168.154 flat angles C4'-P-C4' energy: -168.915 flat angles P-C4'-P energy: -105.582 tors. eta vs tors. theta energy: -237.319 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: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2493.765813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.765813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.250487 (E_RNA) where: Base-Base interactions energy: -1709.853 where: short stacking energy: -713.997 Base-Backbone interact. energy: -1.153 local terms energy: -796.243983 where: bonds (distance) C4'-P energy: -135.448 bonds (distance) P-C4' energy: -161.253 flat angles C4'-P-C4' energy: -169.844 flat angles P-C4'-P energy: -109.208 tors. eta vs tors. theta energy: -220.492 Dist. restrs. and SS energy: 13.485 (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: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2488.842952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.842952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.788710 (E_RNA) where: Base-Base interactions energy: -1726.929 where: short stacking energy: -724.381 Base-Backbone interact. energy: -2.374 local terms energy: -764.486434 where: bonds (distance) C4'-P energy: -138.898 bonds (distance) P-C4' energy: -147.218 flat angles C4'-P-C4' energy: -159.934 flat angles P-C4'-P energy: -113.434 tors. eta vs tors. theta energy: -205.002 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2351.104820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.104820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.730665 (E_RNA) where: Base-Base interactions energy: -1633.854 where: short stacking energy: -673.425 Base-Backbone interact. energy: 2.805 local terms energy: -722.681709 where: bonds (distance) C4'-P energy: -130.762 bonds (distance) P-C4' energy: -133.828 flat angles C4'-P-C4' energy: -148.838 flat angles P-C4'-P energy: -102.813 tors. eta vs tors. theta energy: -206.440 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: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -2201.139179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.139179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.130638 (E_RNA) where: Base-Base interactions energy: -1523.788 where: short stacking energy: -654.037 Base-Backbone interact. energy: 0.331 local terms energy: -684.674281 where: bonds (distance) C4'-P energy: -128.918 bonds (distance) P-C4' energy: -134.173 flat angles C4'-P-C4' energy: -145.682 flat angles P-C4'-P energy: -95.905 tors. eta vs tors. theta energy: -179.996 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -2195.845188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.845188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.024225 (E_RNA) where: Base-Base interactions energy: -1512.617 where: short stacking energy: -632.662 Base-Backbone interact. energy: -0.707 local terms energy: -689.700217 where: bonds (distance) C4'-P energy: -126.446 bonds (distance) P-C4' energy: -148.773 flat angles C4'-P-C4' energy: -143.441 flat angles P-C4'-P energy: -91.678 tors. eta vs tors. theta energy: -179.362 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: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1972.420768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.420768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.240364 (E_RNA) where: Base-Base interactions energy: -1341.170 where: short stacking energy: -540.838 Base-Backbone interact. energy: -1.157 local terms energy: -642.913661 where: bonds (distance) C4'-P energy: -122.155 bonds (distance) P-C4' energy: -130.487 flat angles C4'-P-C4' energy: -154.083 flat angles P-C4'-P energy: -86.451 tors. eta vs tors. theta energy: -149.738 Dist. restrs. and SS energy: 12.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1729.500390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.500390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.004534 (E_RNA) where: Base-Base interactions energy: -1223.402 where: short stacking energy: -509.988 Base-Backbone interact. energy: 10.289 local terms energy: -536.891672 where: bonds (distance) C4'-P energy: -101.166 bonds (distance) P-C4' energy: -104.876 flat angles C4'-P-C4' energy: -133.542 flat angles P-C4'-P energy: -82.093 tors. eta vs tors. theta energy: -115.215 Dist. restrs. and SS energy: 20.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1658.929539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.929539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.760878 (E_RNA) where: Base-Base interactions energy: -1179.590 where: short stacking energy: -490.488 Base-Backbone interact. energy: 3.720 local terms energy: -504.890542 where: bonds (distance) C4'-P energy: -91.393 bonds (distance) P-C4' energy: -100.968 flat angles C4'-P-C4' energy: -136.170 flat angles P-C4'-P energy: -72.357 tors. eta vs tors. theta energy: -104.003 Dist. restrs. and SS energy: 21.831 (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: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2773.773298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.773298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.470020 (E_RNA) where: Base-Base interactions energy: -1907.026 where: short stacking energy: -818.753 Base-Backbone interact. energy: -0.989 local terms energy: -867.455094 where: bonds (distance) C4'-P energy: -155.223 bonds (distance) P-C4' energy: -166.120 flat angles C4'-P-C4' energy: -178.298 flat angles P-C4'-P energy: -128.973 tors. eta vs tors. theta energy: -238.840 Dist. restrs. and SS energy: 1.697 (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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2668.349349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.349349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.502677 (E_RNA) where: Base-Base interactions energy: -1827.422 where: short stacking energy: -778.354 Base-Backbone interact. energy: -1.975 local terms energy: -842.105645 where: bonds (distance) C4'-P energy: -160.400 bonds (distance) P-C4' energy: -151.716 flat angles C4'-P-C4' energy: -180.579 flat angles P-C4'-P energy: -108.376 tors. eta vs tors. theta energy: -241.035 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2495.649230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.649230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.960173 (E_RNA) where: Base-Base interactions energy: -1699.863 where: short stacking energy: -727.361 Base-Backbone interact. energy: 0.318 local terms energy: -809.414892 where: bonds (distance) C4'-P energy: -155.720 bonds (distance) P-C4' energy: -155.491 flat angles C4'-P-C4' energy: -172.573 flat angles P-C4'-P energy: -108.400 tors. eta vs tors. theta energy: -217.230 Dist. restrs. and SS energy: 13.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2460.620372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.620372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.505896 (E_RNA) where: Base-Base interactions energy: -1705.872 where: short stacking energy: -690.412 Base-Backbone interact. energy: 0.904 local terms energy: -761.537484 where: bonds (distance) C4'-P energy: -140.236 bonds (distance) P-C4' energy: -134.408 flat angles C4'-P-C4' energy: -161.749 flat angles P-C4'-P energy: -109.880 tors. eta vs tors. theta energy: -215.264 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2307.779253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.779253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.867011 (E_RNA) where: Base-Base interactions energy: -1579.572 where: short stacking energy: -653.396 Base-Backbone interact. energy: -1.682 local terms energy: -729.613005 where: bonds (distance) C4'-P energy: -134.794 bonds (distance) P-C4' energy: -133.445 flat angles C4'-P-C4' energy: -147.062 flat angles P-C4'-P energy: -111.014 tors. eta vs tors. theta energy: -203.297 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -2192.431652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.431652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.618151 (E_RNA) where: Base-Base interactions energy: -1500.371 where: short stacking energy: -621.565 Base-Backbone interact. energy: 6.012 local terms energy: -705.258821 where: bonds (distance) C4'-P energy: -150.704 bonds (distance) P-C4' energy: -137.961 flat angles C4'-P-C4' energy: -148.619 flat angles P-C4'-P energy: -103.461 tors. eta vs tors. theta energy: -164.514 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: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -2117.822352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.822352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.953855 (E_RNA) where: Base-Base interactions energy: -1425.458 where: short stacking energy: -601.217 Base-Backbone interact. energy: -2.111 local terms energy: -702.384216 where: bonds (distance) C4'-P energy: -139.505 bonds (distance) P-C4' energy: -146.913 flat angles C4'-P-C4' energy: -143.190 flat angles P-C4'-P energy: -96.771 tors. eta vs tors. theta energy: -176.005 Dist. restrs. and SS energy: 12.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1981.400710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.400710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.103819 (E_RNA) where: Base-Base interactions energy: -1363.549 where: short stacking energy: -552.091 Base-Backbone interact. energy: 0.070 local terms energy: -627.625015 where: bonds (distance) C4'-P energy: -133.351 bonds (distance) P-C4' energy: -114.908 flat angles C4'-P-C4' energy: -148.020 flat angles P-C4'-P energy: -83.170 tors. eta vs tors. theta energy: -148.176 Dist. restrs. and SS energy: 9.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1815.009643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.009643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.572218 (E_RNA) where: Base-Base interactions energy: -1215.748 where: short stacking energy: -505.861 Base-Backbone interact. energy: -2.353 local terms energy: -606.471276 where: bonds (distance) C4'-P energy: -129.810 bonds (distance) P-C4' energy: -128.043 flat angles C4'-P-C4' energy: -143.365 flat angles P-C4'-P energy: -69.582 tors. eta vs tors. theta energy: -135.672 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1673.398651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.398651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.571869 (E_RNA) where: Base-Base interactions energy: -1139.357 where: short stacking energy: -428.195 Base-Backbone interact. energy: 3.236 local terms energy: -548.450545 where: bonds (distance) C4'-P energy: -124.064 bonds (distance) P-C4' energy: -135.661 flat angles C4'-P-C4' energy: -112.068 flat angles P-C4'-P energy: -72.750 tors. eta vs tors. theta energy: -103.907 Dist. restrs. and SS energy: 11.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2764.181162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.181162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.753272 (E_RNA) where: Base-Base interactions energy: -1919.860 where: short stacking energy: -822.023 Base-Backbone interact. energy: 3.648 local terms energy: -850.541561 where: bonds (distance) C4'-P energy: -158.874 bonds (distance) P-C4' energy: -159.143 flat angles C4'-P-C4' energy: -173.489 flat angles P-C4'-P energy: -118.540 tors. eta vs tors. theta energy: -240.496 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2663.331219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.331219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.427115 (E_RNA) where: Base-Base interactions energy: -1841.731 where: short stacking energy: -801.545 Base-Backbone interact. energy: -0.978 local terms energy: -822.718207 where: bonds (distance) C4'-P energy: -144.072 bonds (distance) P-C4' energy: -150.525 flat angles C4'-P-C4' energy: -174.533 flat angles P-C4'-P energy: -110.175 tors. eta vs tors. theta energy: -243.413 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: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2573.276466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.276466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.762393 (E_RNA) where: Base-Base interactions energy: -1759.636 where: short stacking energy: -743.200 Base-Backbone interact. energy: -1.780 local terms energy: -827.346143 where: bonds (distance) C4'-P energy: -149.816 bonds (distance) P-C4' energy: -162.236 flat angles C4'-P-C4' energy: -171.845 flat angles P-C4'-P energy: -118.770 tors. eta vs tors. theta energy: -224.679 Dist. restrs. and SS energy: 15.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2494.612933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.612933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.441050 (E_RNA) where: Base-Base interactions energy: -1709.842 where: short stacking energy: -724.206 Base-Backbone interact. energy: -0.666 local terms energy: -787.932781 where: bonds (distance) C4'-P energy: -143.065 bonds (distance) P-C4' energy: -153.337 flat angles C4'-P-C4' energy: -162.997 flat angles P-C4'-P energy: -127.105 tors. eta vs tors. theta energy: -201.428 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2358.656072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.656072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.932908 (E_RNA) where: Base-Base interactions energy: -1659.009 where: short stacking energy: -689.449 Base-Backbone interact. energy: -2.083 local terms energy: -699.840903 where: bonds (distance) C4'-P energy: -151.702 bonds (distance) P-C4' energy: -105.933 flat angles C4'-P-C4' energy: -137.724 flat angles P-C4'-P energy: -107.281 tors. eta vs tors. theta energy: -197.200 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2277.095244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.095244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.997905 (E_RNA) where: Base-Base interactions energy: -1584.772 where: short stacking energy: -658.828 Base-Backbone interact. energy: -0.017 local terms energy: -708.208684 where: bonds (distance) C4'-P energy: -115.381 bonds (distance) P-C4' energy: -149.021 flat angles C4'-P-C4' energy: -163.280 flat angles P-C4'-P energy: -95.834 tors. eta vs tors. theta energy: -184.693 Dist. restrs. and SS energy: 15.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -2128.846929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.846929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.105649 (E_RNA) where: Base-Base interactions energy: -1490.561 where: short stacking energy: -606.573 Base-Backbone interact. energy: 3.976 local terms energy: -654.520837 where: bonds (distance) C4'-P energy: -123.770 bonds (distance) P-C4' energy: -125.160 flat angles C4'-P-C4' energy: -133.922 flat angles P-C4'-P energy: -110.278 tors. eta vs tors. theta energy: -161.391 Dist. restrs. and SS energy: 12.259 (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: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1912.191433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.191433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.798135 (E_RNA) where: Base-Base interactions energy: -1292.051 where: short stacking energy: -547.243 Base-Backbone interact. energy: -1.105 local terms energy: -629.642807 where: bonds (distance) C4'-P energy: -121.425 bonds (distance) P-C4' energy: -121.710 flat angles C4'-P-C4' energy: -145.240 flat angles P-C4'-P energy: -105.621 tors. eta vs tors. theta energy: -135.648 Dist. restrs. and SS energy: 10.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1799.534727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.534727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.639975 (E_RNA) where: Base-Base interactions energy: -1193.647 where: short stacking energy: -487.553 Base-Backbone interact. energy: -0.250 local terms energy: -620.743193 where: bonds (distance) C4'-P energy: -132.948 bonds (distance) P-C4' energy: -140.450 flat angles C4'-P-C4' energy: -131.404 flat angles P-C4'-P energy: -89.680 tors. eta vs tors. theta energy: -126.260 Dist. restrs. and SS energy: 15.105 (S_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: 140 Temperature: 1.350000 Total energy: -1764.303852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.303852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.430396 (E_RNA) where: Base-Base interactions energy: -1195.132 where: short stacking energy: -472.969 Base-Backbone interact. energy: 0.821 local terms energy: -578.118548 where: bonds (distance) C4'-P energy: -126.458 bonds (distance) P-C4' energy: -119.890 flat angles C4'-P-C4' energy: -117.698 flat angles P-C4'-P energy: -98.822 tors. eta vs tors. theta energy: -115.251 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2752.556156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.556156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.834753 (E_RNA) where: Base-Base interactions energy: -1919.176 where: short stacking energy: -824.634 Base-Backbone interact. energy: 0.568 local terms energy: -838.226847 where: bonds (distance) C4'-P energy: -156.398 bonds (distance) P-C4' energy: -138.244 flat angles C4'-P-C4' energy: -182.219 flat angles P-C4'-P energy: -126.617 tors. eta vs tors. theta energy: -234.749 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2652.626998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.626998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.847815 (E_RNA) where: Base-Base interactions energy: -1821.737 where: short stacking energy: -781.314 Base-Backbone interact. energy: 1.022 local terms energy: -835.132474 where: bonds (distance) C4'-P energy: -142.864 bonds (distance) P-C4' energy: -161.593 flat angles C4'-P-C4' energy: -179.289 flat angles P-C4'-P energy: -109.957 tors. eta vs tors. theta energy: -241.430 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: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2527.501659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.501659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.035877 (E_RNA) where: Base-Base interactions energy: -1757.829 where: short stacking energy: -743.576 Base-Backbone interact. energy: -1.621 local terms energy: -780.586031 where: bonds (distance) C4'-P energy: -151.466 bonds (distance) P-C4' energy: -150.310 flat angles C4'-P-C4' energy: -157.849 flat angles P-C4'-P energy: -110.507 tors. eta vs tors. theta energy: -210.454 Dist. restrs. and SS energy: 12.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2482.345134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.345134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.681081 (E_RNA) where: Base-Base interactions energy: -1734.484 where: short stacking energy: -693.340 Base-Backbone interact. energy: -0.505 local terms energy: -750.691787 where: bonds (distance) C4'-P energy: -151.981 bonds (distance) P-C4' energy: -133.610 flat angles C4'-P-C4' energy: -162.383 flat angles P-C4'-P energy: -97.672 tors. eta vs tors. theta energy: -205.045 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2348.246411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.246411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.863033 (E_RNA) where: Base-Base interactions energy: -1639.282 where: short stacking energy: -688.211 Base-Backbone interact. energy: -2.483 local terms energy: -709.098029 where: bonds (distance) C4'-P energy: -123.913 bonds (distance) P-C4' energy: -125.913 flat angles C4'-P-C4' energy: -162.046 flat angles P-C4'-P energy: -100.045 tors. eta vs tors. theta energy: -197.181 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2260.390311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.390311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.548562 (E_RNA) where: Base-Base interactions energy: -1578.161 where: short stacking energy: -641.778 Base-Backbone interact. energy: -4.249 local terms energy: -686.138034 where: bonds (distance) C4'-P energy: -123.910 bonds (distance) P-C4' energy: -142.435 flat angles C4'-P-C4' energy: -146.939 flat angles P-C4'-P energy: -96.937 tors. eta vs tors. theta energy: -175.917 Dist. restrs. and SS energy: 8.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -2083.858615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.858615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.601681 (E_RNA) where: Base-Base interactions energy: -1414.134 where: short stacking energy: -590.106 Base-Backbone interact. energy: -1.717 local terms energy: -677.750642 where: bonds (distance) C4'-P energy: -118.772 bonds (distance) P-C4' energy: -150.971 flat angles C4'-P-C4' energy: -152.122 flat angles P-C4'-P energy: -91.140 tors. eta vs tors. theta energy: -164.746 Dist. restrs. and SS energy: 9.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1886.616559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.616559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.213018 (E_RNA) where: Base-Base interactions energy: -1281.771 where: short stacking energy: -550.539 Base-Backbone interact. energy: -1.143 local terms energy: -612.298667 where: bonds (distance) C4'-P energy: -103.301 bonds (distance) P-C4' energy: -118.279 flat angles C4'-P-C4' energy: -143.204 flat angles P-C4'-P energy: -92.659 tors. eta vs tors. theta energy: -154.855 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1760.692139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.692139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.693299 (E_RNA) where: Base-Base interactions energy: -1166.698 where: short stacking energy: -464.425 Base-Backbone interact. energy: -2.200 local terms energy: -606.794657 where: bonds (distance) C4'-P energy: -131.034 bonds (distance) P-C4' energy: -141.781 flat angles C4'-P-C4' energy: -140.248 flat angles P-C4'-P energy: -89.075 tors. eta vs tors. theta energy: -104.657 Dist. restrs. and SS energy: 15.001 (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: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1761.389499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.389499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.065569 (E_RNA) where: Base-Base interactions energy: -1199.246 where: short stacking energy: -486.165 Base-Backbone interact. energy: 1.709 local terms energy: -574.528734 where: bonds (distance) C4'-P energy: -113.067 bonds (distance) P-C4' energy: -123.884 flat angles C4'-P-C4' energy: -117.047 flat angles P-C4'-P energy: -99.095 tors. eta vs tors. theta energy: -121.435 Dist. restrs. and SS energy: 10.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2757.076946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.076946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.054949 (E_RNA) where: Base-Base interactions energy: -1896.727 where: short stacking energy: -810.859 Base-Backbone interact. energy: 2.892 local terms energy: -866.219944 where: bonds (distance) C4'-P energy: -159.262 bonds (distance) P-C4' energy: -159.378 flat angles C4'-P-C4' energy: -184.815 flat angles P-C4'-P energy: -122.680 tors. eta vs tors. theta energy: -240.083 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: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2581.017593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.017593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.992481 (E_RNA) where: Base-Base interactions energy: -1763.847 where: short stacking energy: -762.032 Base-Backbone interact. energy: 3.068 local terms energy: -824.213218 where: bonds (distance) C4'-P energy: -145.068 bonds (distance) P-C4' energy: -156.147 flat angles C4'-P-C4' energy: -167.481 flat angles P-C4'-P energy: -121.310 tors. eta vs tors. theta energy: -234.207 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2541.387507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.387507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.907411 (E_RNA) where: Base-Base interactions energy: -1730.644 where: short stacking energy: -705.334 Base-Backbone interact. energy: -0.180 local terms energy: -828.083330 where: bonds (distance) C4'-P energy: -154.216 bonds (distance) P-C4' energy: -159.120 flat angles C4'-P-C4' energy: -181.903 flat angles P-C4'-P energy: -119.395 tors. eta vs tors. theta energy: -213.449 Dist. restrs. and SS energy: 17.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2478.229126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.229126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.255381 (E_RNA) where: Base-Base interactions energy: -1733.581 where: short stacking energy: -702.667 Base-Backbone interact. energy: -1.701 local terms energy: -744.973160 where: bonds (distance) C4'-P energy: -114.617 bonds (distance) P-C4' energy: -151.118 flat angles C4'-P-C4' energy: -168.875 flat angles P-C4'-P energy: -113.807 tors. eta vs tors. theta energy: -196.556 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2379.289020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.289020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.249386 (E_RNA) where: Base-Base interactions energy: -1641.189 where: short stacking energy: -701.889 Base-Backbone interact. energy: 0.562 local terms energy: -740.621839 where: bonds (distance) C4'-P energy: -140.711 bonds (distance) P-C4' energy: -145.956 flat angles C4'-P-C4' energy: -148.593 flat angles P-C4'-P energy: -103.979 tors. eta vs tors. theta energy: -201.384 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: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2211.912694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.912694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.230486 (E_RNA) where: Base-Base interactions energy: -1501.156 where: short stacking energy: -636.968 Base-Backbone interact. energy: -1.734 local terms energy: -718.340761 where: bonds (distance) C4'-P energy: -121.751 bonds (distance) P-C4' energy: -151.629 flat angles C4'-P-C4' energy: -149.902 flat angles P-C4'-P energy: -97.672 tors. eta vs tors. theta energy: -197.387 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -2085.630278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.630278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.133361 (E_RNA) where: Base-Base interactions energy: -1464.127 where: short stacking energy: -604.276 Base-Backbone interact. energy: -5.152 local terms energy: -629.854356 where: bonds (distance) C4'-P energy: -122.849 bonds (distance) P-C4' energy: -105.618 flat angles C4'-P-C4' energy: -142.870 flat angles P-C4'-P energy: -95.079 tors. eta vs tors. theta energy: -163.439 Dist. restrs. and SS energy: 13.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1873.645579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.645579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.323261 (E_RNA) where: Base-Base interactions energy: -1310.666 where: short stacking energy: -541.512 Base-Backbone interact. energy: 1.270 local terms energy: -579.927345 where: bonds (distance) C4'-P energy: -126.519 bonds (distance) P-C4' energy: -109.674 flat angles C4'-P-C4' energy: -138.785 flat angles P-C4'-P energy: -69.769 tors. eta vs tors. theta energy: -135.180 Dist. restrs. and SS energy: 15.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1833.360178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.360178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.012806 (E_RNA) where: Base-Base interactions energy: -1267.770 where: short stacking energy: -510.718 Base-Backbone interact. energy: -1.691 local terms energy: -573.551873 where: bonds (distance) C4'-P energy: -123.973 bonds (distance) P-C4' energy: -125.026 flat angles C4'-P-C4' energy: -125.221 flat angles P-C4'-P energy: -69.398 tors. eta vs tors. theta energy: -129.933 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1729.852199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.852199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.779618 (E_RNA) where: Base-Base interactions energy: -1171.619 where: short stacking energy: -461.834 Base-Backbone interact. energy: 0.551 local terms energy: -572.711571 where: bonds (distance) C4'-P energy: -134.153 bonds (distance) P-C4' energy: -124.444 flat angles C4'-P-C4' energy: -113.626 flat angles P-C4'-P energy: -88.892 tors. eta vs tors. theta energy: -111.596 Dist. restrs. and SS energy: 13.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2740.562916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.562916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.226381 (E_RNA) where: Base-Base interactions energy: -1890.378 where: short stacking energy: -799.040 Base-Backbone interact. energy: -1.479 local terms energy: -850.368980 where: bonds (distance) C4'-P energy: -150.486 bonds (distance) P-C4' energy: -163.072 flat angles C4'-P-C4' energy: -175.579 flat angles P-C4'-P energy: -118.479 tors. eta vs tors. theta energy: -242.754 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: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2621.852326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.852326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.283783 (E_RNA) where: Base-Base interactions energy: -1800.489 where: short stacking energy: -766.388 Base-Backbone interact. energy: 2.363 local terms energy: -826.157367 where: bonds (distance) C4'-P energy: -145.505 bonds (distance) P-C4' energy: -152.647 flat angles C4'-P-C4' energy: -173.005 flat angles P-C4'-P energy: -121.003 tors. eta vs tors. theta energy: -233.997 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2538.909139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.909139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.242992 (E_RNA) where: Base-Base interactions energy: -1732.291 where: short stacking energy: -746.054 Base-Backbone interact. energy: -1.341 local terms energy: -816.611147 where: bonds (distance) C4'-P energy: -156.838 bonds (distance) P-C4' energy: -167.374 flat angles C4'-P-C4' energy: -155.963 flat angles P-C4'-P energy: -106.848 tors. eta vs tors. theta energy: -229.588 Dist. restrs. and SS energy: 11.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2444.193112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.193112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.655287 (E_RNA) where: Base-Base interactions energy: -1689.849 where: short stacking energy: -691.568 Base-Backbone interact. energy: -4.172 local terms energy: -754.635190 where: bonds (distance) C4'-P energy: -139.919 bonds (distance) P-C4' energy: -143.612 flat angles C4'-P-C4' energy: -157.195 flat angles P-C4'-P energy: -116.843 tors. eta vs tors. theta energy: -197.066 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2362.003125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.003125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.475774 (E_RNA) where: Base-Base interactions energy: -1638.540 where: short stacking energy: -661.417 Base-Backbone interact. energy: -3.103 local terms energy: -723.832904 where: bonds (distance) C4'-P energy: -142.705 bonds (distance) P-C4' energy: -136.570 flat angles C4'-P-C4' energy: -157.566 flat angles P-C4'-P energy: -108.450 tors. eta vs tors. theta energy: -178.542 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -2216.108460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.108460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.432249 (E_RNA) where: Base-Base interactions energy: -1510.466 where: short stacking energy: -661.387 Base-Backbone interact. energy: -5.504 local terms energy: -715.461536 where: bonds (distance) C4'-P energy: -125.988 bonds (distance) P-C4' energy: -132.608 flat angles C4'-P-C4' energy: -166.775 flat angles P-C4'-P energy: -88.265 tors. eta vs tors. theta energy: -201.825 Dist. restrs. and SS energy: 15.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -2099.416292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.416292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.845275 (E_RNA) where: Base-Base interactions energy: -1437.235 where: short stacking energy: -578.271 Base-Backbone interact. energy: -5.013 local terms energy: -669.596583 where: bonds (distance) C4'-P energy: -144.295 bonds (distance) P-C4' energy: -124.364 flat angles C4'-P-C4' energy: -152.092 flat angles P-C4'-P energy: -89.404 tors. eta vs tors. theta energy: -159.441 Dist. restrs. and SS energy: 12.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1877.857734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.857734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.300249 (E_RNA) where: Base-Base interactions energy: -1283.948 where: short stacking energy: -524.423 Base-Backbone interact. energy: -1.650 local terms energy: -600.702023 where: bonds (distance) C4'-P energy: -131.380 bonds (distance) P-C4' energy: -123.828 flat angles C4'-P-C4' energy: -132.225 flat angles P-C4'-P energy: -86.781 tors. eta vs tors. theta energy: -126.488 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1850.127757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.127757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.236897 (E_RNA) where: Base-Base interactions energy: -1270.336 where: short stacking energy: -523.424 Base-Backbone interact. energy: 3.309 local terms energy: -591.209630 where: bonds (distance) C4'-P energy: -118.442 bonds (distance) P-C4' energy: -124.932 flat angles C4'-P-C4' energy: -121.825 flat angles P-C4'-P energy: -79.032 tors. eta vs tors. theta energy: -146.978 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1735.633539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.633539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.474867 (E_RNA) where: Base-Base interactions energy: -1209.615 where: short stacking energy: -472.770 Base-Backbone interact. energy: 5.871 local terms energy: -547.731075 where: bonds (distance) C4'-P energy: -108.060 bonds (distance) P-C4' energy: -123.361 flat angles C4'-P-C4' energy: -135.158 flat angles P-C4'-P energy: -72.517 tors. eta vs tors. theta energy: -108.635 Dist. restrs. and SS energy: 15.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2753.633477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.633477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.514082 (E_RNA) where: Base-Base interactions energy: -1907.766 where: short stacking energy: -806.544 Base-Backbone interact. energy: -4.137 local terms energy: -844.611342 where: bonds (distance) C4'-P energy: -168.255 bonds (distance) P-C4' energy: -146.298 flat angles C4'-P-C4' energy: -173.456 flat angles P-C4'-P energy: -123.675 tors. eta vs tors. theta energy: -232.927 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: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2631.877392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.877392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.668045 (E_RNA) where: Base-Base interactions energy: -1787.541 where: short stacking energy: -779.814 Base-Backbone interact. energy: -2.544 local terms energy: -843.583036 where: bonds (distance) C4'-P energy: -155.160 bonds (distance) P-C4' energy: -157.438 flat angles C4'-P-C4' energy: -182.442 flat angles P-C4'-P energy: -118.223 tors. eta vs tors. theta energy: -230.319 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: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2549.903935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.903935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.750530 (E_RNA) where: Base-Base interactions energy: -1760.695 where: short stacking energy: -741.608 Base-Backbone interact. energy: -0.576 local terms energy: -793.479975 where: bonds (distance) C4'-P energy: -151.900 bonds (distance) P-C4' energy: -157.943 flat angles C4'-P-C4' energy: -161.915 flat angles P-C4'-P energy: -112.886 tors. eta vs tors. theta energy: -208.836 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2435.809846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.809846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.296359 (E_RNA) where: Base-Base interactions energy: -1726.760 where: short stacking energy: -719.137 Base-Backbone interact. energy: 1.575 local terms energy: -726.112013 where: bonds (distance) C4'-P energy: -112.163 bonds (distance) P-C4' energy: -146.443 flat angles C4'-P-C4' energy: -155.895 flat angles P-C4'-P energy: -101.879 tors. eta vs tors. theta energy: -209.731 Dist. restrs. and SS energy: 15.487 (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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -2335.604257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.604257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.998644 (E_RNA) where: Base-Base interactions energy: -1597.872 where: short stacking energy: -675.453 Base-Backbone interact. energy: -6.478 local terms energy: -733.648543 where: bonds (distance) C4'-P energy: -130.892 bonds (distance) P-C4' energy: -133.883 flat angles C4'-P-C4' energy: -162.289 flat angles P-C4'-P energy: -114.164 tors. eta vs tors. theta energy: -192.421 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2191.692927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.692927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.674685 (E_RNA) where: Base-Base interactions energy: -1532.776 where: short stacking energy: -621.674 Base-Backbone interact. energy: 0.026 local terms energy: -679.925420 where: bonds (distance) C4'-P energy: -128.308 bonds (distance) P-C4' energy: -137.712 flat angles C4'-P-C4' energy: -154.725 flat angles P-C4'-P energy: -88.166 tors. eta vs tors. theta energy: -171.014 Dist. restrs. and SS energy: 20.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -2063.311003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.311003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.342746 (E_RNA) where: Base-Base interactions energy: -1389.523 where: short stacking energy: -554.986 Base-Backbone interact. energy: -0.572 local terms energy: -686.247747 where: bonds (distance) C4'-P energy: -133.068 bonds (distance) P-C4' energy: -138.131 flat angles C4'-P-C4' energy: -160.823 flat angles P-C4'-P energy: -94.532 tors. eta vs tors. theta energy: -159.694 Dist. restrs. and SS energy: 13.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1864.648821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.648821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.234951 (E_RNA) where: Base-Base interactions energy: -1277.085 where: short stacking energy: -529.309 Base-Backbone interact. energy: -3.468 local terms energy: -591.681950 where: bonds (distance) C4'-P energy: -114.124 bonds (distance) P-C4' energy: -129.493 flat angles C4'-P-C4' energy: -149.615 flat angles P-C4'-P energy: -80.699 tors. eta vs tors. theta energy: -117.751 Dist. restrs. and SS energy: 7.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1786.767195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.767195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.925162 (E_RNA) where: Base-Base interactions energy: -1243.620 where: short stacking energy: -473.276 Base-Backbone interact. energy: 8.489 local terms energy: -562.794718 where: bonds (distance) C4'-P energy: -112.249 bonds (distance) P-C4' energy: -142.416 flat angles C4'-P-C4' energy: -122.322 flat angles P-C4'-P energy: -78.433 tors. eta vs tors. theta energy: -107.375 Dist. restrs. and SS energy: 11.158 (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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1776.804825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.804825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.588568 (E_RNA) where: Base-Base interactions energy: -1200.463 where: short stacking energy: -483.832 Base-Backbone interact. energy: 0.569 local terms energy: -585.694480 where: bonds (distance) C4'-P energy: -133.043 bonds (distance) P-C4' energy: -145.115 flat angles C4'-P-C4' energy: -112.401 flat angles P-C4'-P energy: -79.300 tors. eta vs tors. theta energy: -115.836 Dist. restrs. and SS energy: 8.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2776.351371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.351371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.839299 (E_RNA) where: Base-Base interactions energy: -1927.080 where: short stacking energy: -817.747 Base-Backbone interact. energy: -2.705 local terms energy: -849.054282 where: bonds (distance) C4'-P energy: -159.113 bonds (distance) P-C4' energy: -153.937 flat angles C4'-P-C4' energy: -176.394 flat angles P-C4'-P energy: -119.583 tors. eta vs tors. theta energy: -240.027 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2605.382118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.382118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.201355 (E_RNA) where: Base-Base interactions energy: -1802.443 where: short stacking energy: -775.073 Base-Backbone interact. energy: 0.295 local terms energy: -809.053206 where: bonds (distance) C4'-P energy: -143.456 bonds (distance) P-C4' energy: -166.552 flat angles C4'-P-C4' energy: -157.960 flat angles P-C4'-P energy: -111.377 tors. eta vs tors. theta energy: -229.709 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2589.683776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.683776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.321193 (E_RNA) where: Base-Base interactions energy: -1814.501 where: short stacking energy: -760.851 Base-Backbone interact. energy: -3.996 local terms energy: -774.825037 where: bonds (distance) C4'-P energy: -136.477 bonds (distance) P-C4' energy: -143.111 flat angles C4'-P-C4' energy: -171.601 flat angles P-C4'-P energy: -110.952 tors. eta vs tors. theta energy: -212.683 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2442.508835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.508835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.679955 (E_RNA) where: Base-Base interactions energy: -1687.159 where: short stacking energy: -707.256 Base-Backbone interact. energy: 2.212 local terms energy: -774.732134 where: bonds (distance) C4'-P energy: -128.968 bonds (distance) P-C4' energy: -169.112 flat angles C4'-P-C4' energy: -170.290 flat angles P-C4'-P energy: -106.158 tors. eta vs tors. theta energy: -200.204 Dist. restrs. and SS energy: 17.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -2360.274278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.274278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.929566 (E_RNA) where: Base-Base interactions energy: -1625.463 where: short stacking energy: -664.785 Base-Backbone interact. energy: -1.338 local terms energy: -736.128715 where: bonds (distance) C4'-P energy: -142.284 bonds (distance) P-C4' energy: -138.156 flat angles C4'-P-C4' energy: -167.949 flat angles P-C4'-P energy: -111.846 tors. eta vs tors. theta energy: -175.893 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -2194.225700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.225700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.684875 (E_RNA) where: Base-Base interactions energy: -1531.835 where: short stacking energy: -623.325 Base-Backbone interact. energy: 4.370 local terms energy: -672.220499 where: bonds (distance) C4'-P energy: -136.979 bonds (distance) P-C4' energy: -127.162 flat angles C4'-P-C4' energy: -146.200 flat angles P-C4'-P energy: -92.508 tors. eta vs tors. theta energy: -169.373 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -2067.660828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.660828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.729533 (E_RNA) where: Base-Base interactions energy: -1407.281 where: short stacking energy: -581.670 Base-Backbone interact. energy: -2.378 local terms energy: -668.070333 where: bonds (distance) C4'-P energy: -140.247 bonds (distance) P-C4' energy: -132.714 flat angles C4'-P-C4' energy: -136.917 flat angles P-C4'-P energy: -95.532 tors. eta vs tors. theta energy: -162.660 Dist. restrs. and SS energy: 10.069 (S_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: 145 Temperature: 1.250000 Total energy: -1956.766027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.766027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.664278 (E_RNA) where: Base-Base interactions energy: -1367.439 where: short stacking energy: -536.176 Base-Backbone interact. energy: -3.542 local terms energy: -593.683786 where: bonds (distance) C4'-P energy: -119.104 bonds (distance) P-C4' energy: -130.993 flat angles C4'-P-C4' energy: -131.201 flat angles P-C4'-P energy: -69.981 tors. eta vs tors. theta energy: -142.404 Dist. restrs. and SS energy: 7.898 (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: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1797.146086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.146086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.756952 (E_RNA) where: Base-Base interactions energy: -1244.538 where: short stacking energy: -486.790 Base-Backbone interact. energy: 5.119 local terms energy: -565.337923 where: bonds (distance) C4'-P energy: -108.742 bonds (distance) P-C4' energy: -131.540 flat angles C4'-P-C4' energy: -118.627 flat angles P-C4'-P energy: -75.664 tors. eta vs tors. theta energy: -130.765 Dist. restrs. and SS energy: 7.611 (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: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1734.818457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.818457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.702102 (E_RNA) where: Base-Base interactions energy: -1207.066 where: short stacking energy: -499.675 Base-Backbone interact. energy: -3.669 local terms energy: -535.966859 where: bonds (distance) C4'-P energy: -108.666 bonds (distance) P-C4' energy: -128.852 flat angles C4'-P-C4' energy: -111.224 flat angles P-C4'-P energy: -83.505 tors. eta vs tors. theta energy: -103.719 Dist. restrs. and SS energy: 11.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2779.007886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.007886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.245990 (E_RNA) where: Base-Base interactions energy: -1913.458 where: short stacking energy: -813.601 Base-Backbone interact. energy: -1.830 local terms energy: -865.957629 where: bonds (distance) C4'-P energy: -151.786 bonds (distance) P-C4' energy: -158.144 flat angles C4'-P-C4' energy: -183.369 flat angles P-C4'-P energy: -132.158 tors. eta vs tors. theta energy: -240.501 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2638.290164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.290164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.138638 (E_RNA) where: Base-Base interactions energy: -1829.539 where: short stacking energy: -787.257 Base-Backbone interact. energy: -0.088 local terms energy: -814.511581 where: bonds (distance) C4'-P energy: -145.842 bonds (distance) P-C4' energy: -156.149 flat angles C4'-P-C4' energy: -180.344 flat angles P-C4'-P energy: -103.442 tors. eta vs tors. theta energy: -228.735 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2568.794756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.794756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.141666 (E_RNA) where: Base-Base interactions energy: -1799.699 where: short stacking energy: -736.380 Base-Backbone interact. energy: 2.992 local terms energy: -778.434945 where: bonds (distance) C4'-P energy: -147.838 bonds (distance) P-C4' energy: -152.568 flat angles C4'-P-C4' energy: -167.079 flat angles P-C4'-P energy: -102.757 tors. eta vs tors. theta energy: -208.193 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2433.841241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.841241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.799543 (E_RNA) where: Base-Base interactions energy: -1717.280 where: short stacking energy: -712.230 Base-Backbone interact. energy: -2.233 local terms energy: -728.286120 where: bonds (distance) C4'-P energy: -114.857 bonds (distance) P-C4' energy: -131.616 flat angles C4'-P-C4' energy: -167.548 flat angles P-C4'-P energy: -111.696 tors. eta vs tors. theta energy: -202.570 Dist. restrs. and SS energy: 13.958 (S_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: 146 Temperature: 1.100000 Total energy: -2341.745322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.745322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.507070 (E_RNA) where: Base-Base interactions energy: -1619.216 where: short stacking energy: -688.156 Base-Backbone interact. energy: 0.575 local terms energy: -726.866759 where: bonds (distance) C4'-P energy: -136.258 bonds (distance) P-C4' energy: -137.808 flat angles C4'-P-C4' energy: -150.885 flat angles P-C4'-P energy: -103.208 tors. eta vs tors. theta energy: -198.708 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -2225.006516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.006516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.707516 (E_RNA) where: Base-Base interactions energy: -1533.567 where: short stacking energy: -645.093 Base-Backbone interact. energy: -3.143 local terms energy: -694.997376 where: bonds (distance) C4'-P energy: -138.530 bonds (distance) P-C4' energy: -137.243 flat angles C4'-P-C4' energy: -140.771 flat angles P-C4'-P energy: -105.005 tors. eta vs tors. theta energy: -173.449 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -2060.812634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.812634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.734018 (E_RNA) where: Base-Base interactions energy: -1382.821 where: short stacking energy: -541.559 Base-Backbone interact. energy: -4.888 local terms energy: -682.024599 where: bonds (distance) C4'-P energy: -124.012 bonds (distance) P-C4' energy: -150.073 flat angles C4'-P-C4' energy: -155.132 flat angles P-C4'-P energy: -98.384 tors. eta vs tors. theta energy: -154.424 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1896.046398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.046398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.862787 (E_RNA) where: Base-Base interactions energy: -1273.312 where: short stacking energy: -501.910 Base-Backbone interact. energy: -1.683 local terms energy: -627.867735 where: bonds (distance) C4'-P energy: -143.371 bonds (distance) P-C4' energy: -140.513 flat angles C4'-P-C4' energy: -141.902 flat angles P-C4'-P energy: -68.614 tors. eta vs tors. theta energy: -133.468 Dist. restrs. and SS energy: 6.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1810.767868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.767868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.755952 (E_RNA) where: Base-Base interactions energy: -1261.974 where: short stacking energy: -505.089 Base-Backbone interact. energy: -0.401 local terms energy: -560.380980 where: bonds (distance) C4'-P energy: -120.140 bonds (distance) P-C4' energy: -132.412 flat angles C4'-P-C4' energy: -119.909 flat angles P-C4'-P energy: -70.971 tors. eta vs tors. theta energy: -116.948 Dist. restrs. and SS energy: 11.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1698.687542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.687542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.449320 (E_RNA) where: Base-Base interactions energy: -1137.134 where: short stacking energy: -451.809 Base-Backbone interact. energy: 3.182 local terms energy: -577.497386 where: bonds (distance) C4'-P energy: -115.194 bonds (distance) P-C4' energy: -150.567 flat angles C4'-P-C4' energy: -142.339 flat angles P-C4'-P energy: -71.255 tors. eta vs tors. theta energy: -98.142 Dist. restrs. and SS energy: 12.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2735.878013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.878013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.808352 (E_RNA) where: Base-Base interactions energy: -1901.242 where: short stacking energy: -815.242 Base-Backbone interact. energy: -2.598 local terms energy: -834.968049 where: bonds (distance) C4'-P energy: -141.620 bonds (distance) P-C4' energy: -156.410 flat angles C4'-P-C4' energy: -193.003 flat angles P-C4'-P energy: -106.103 tors. eta vs tors. theta energy: -237.832 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: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2707.527191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.527191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.788728 (E_RNA) where: Base-Base interactions energy: -1841.319 where: short stacking energy: -792.352 Base-Backbone interact. energy: -3.743 local terms energy: -865.727382 where: bonds (distance) C4'-P energy: -158.541 bonds (distance) P-C4' energy: -151.845 flat angles C4'-P-C4' energy: -184.426 flat angles P-C4'-P energy: -124.211 tors. eta vs tors. theta energy: -246.705 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2533.870967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.870967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.407822 (E_RNA) where: Base-Base interactions energy: -1754.352 where: short stacking energy: -726.408 Base-Backbone interact. energy: -4.854 local terms energy: -778.202252 where: bonds (distance) C4'-P energy: -146.706 bonds (distance) P-C4' energy: -144.812 flat angles C4'-P-C4' energy: -174.120 flat angles P-C4'-P energy: -107.835 tors. eta vs tors. theta energy: -204.728 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2453.377478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.377478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.150933 (E_RNA) where: Base-Base interactions energy: -1711.424 where: short stacking energy: -704.571 Base-Backbone interact. energy: -1.730 local terms energy: -754.997423 where: bonds (distance) C4'-P energy: -138.039 bonds (distance) P-C4' energy: -142.675 flat angles C4'-P-C4' energy: -161.658 flat angles P-C4'-P energy: -107.556 tors. eta vs tors. theta energy: -205.069 Dist. restrs. and SS energy: 14.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2374.667057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.667057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.244523 (E_RNA) where: Base-Base interactions energy: -1677.967 where: short stacking energy: -707.690 Base-Backbone interact. energy: -1.073 local terms energy: -699.205242 where: bonds (distance) C4'-P energy: -118.024 bonds (distance) P-C4' energy: -136.100 flat angles C4'-P-C4' energy: -154.263 flat angles P-C4'-P energy: -89.635 tors. eta vs tors. theta energy: -201.183 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -2164.863303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.863303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.216546 (E_RNA) where: Base-Base interactions energy: -1499.562 where: short stacking energy: -587.023 Base-Backbone interact. energy: 3.650 local terms energy: -681.303868 where: bonds (distance) C4'-P energy: -120.105 bonds (distance) P-C4' energy: -153.990 flat angles C4'-P-C4' energy: -155.067 flat angles P-C4'-P energy: -75.581 tors. eta vs tors. theta energy: -176.560 Dist. restrs. and SS energy: 12.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -2087.638775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.638775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.105936 (E_RNA) where: Base-Base interactions energy: -1454.557 where: short stacking energy: -579.049 Base-Backbone interact. energy: 3.470 local terms energy: -644.019673 where: bonds (distance) C4'-P energy: -117.169 bonds (distance) P-C4' energy: -132.311 flat angles C4'-P-C4' energy: -146.005 flat angles P-C4'-P energy: -85.066 tors. eta vs tors. theta energy: -163.469 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1914.129530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.129530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.822529 (E_RNA) where: Base-Base interactions energy: -1325.201 where: short stacking energy: -536.686 Base-Backbone interact. energy: -1.851 local terms energy: -596.770608 where: bonds (distance) C4'-P energy: -121.247 bonds (distance) P-C4' energy: -110.371 flat angles C4'-P-C4' energy: -145.722 flat angles P-C4'-P energy: -72.236 tors. eta vs tors. theta energy: -147.195 Dist. restrs. and SS energy: 9.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1794.401183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.401183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.610060 (E_RNA) where: Base-Base interactions energy: -1233.873 where: short stacking energy: -495.460 Base-Backbone interact. energy: -1.315 local terms energy: -566.421938 where: bonds (distance) C4'-P energy: -134.969 bonds (distance) P-C4' energy: -136.906 flat angles C4'-P-C4' energy: -123.381 flat angles P-C4'-P energy: -56.794 tors. eta vs tors. theta energy: -114.372 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1674.372093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.372093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.531809 (E_RNA) where: Base-Base interactions energy: -1146.590 where: short stacking energy: -448.038 Base-Backbone interact. energy: 8.045 local terms energy: -549.987046 where: bonds (distance) C4'-P energy: -112.968 bonds (distance) P-C4' energy: -144.600 flat angles C4'-P-C4' energy: -110.698 flat angles P-C4'-P energy: -85.926 tors. eta vs tors. theta energy: -95.795 Dist. restrs. and SS energy: 14.160 (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: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2732.332406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.332406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.499302 (E_RNA) where: Base-Base interactions energy: -1874.538 where: short stacking energy: -809.540 Base-Backbone interact. energy: -1.976 local terms energy: -857.985270 where: bonds (distance) C4'-P energy: -162.848 bonds (distance) P-C4' energy: -157.887 flat angles C4'-P-C4' energy: -170.166 flat angles P-C4'-P energy: -125.744 tors. eta vs tors. theta energy: -241.340 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2655.476717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.476717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.174086 (E_RNA) where: Base-Base interactions energy: -1832.101 where: short stacking energy: -762.095 Base-Backbone interact. energy: -2.838 local terms energy: -822.235065 where: bonds (distance) C4'-P energy: -133.296 bonds (distance) P-C4' energy: -167.934 flat angles C4'-P-C4' energy: -184.973 flat angles P-C4'-P energy: -107.323 tors. eta vs tors. theta energy: -228.709 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2524.229859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.229859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.396721 (E_RNA) where: Base-Base interactions energy: -1777.342 where: short stacking energy: -734.900 Base-Backbone interact. energy: -3.591 local terms energy: -747.463981 where: bonds (distance) C4'-P energy: -138.884 bonds (distance) P-C4' energy: -136.217 flat angles C4'-P-C4' energy: -163.711 flat angles P-C4'-P energy: -96.272 tors. eta vs tors. theta energy: -212.380 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2447.088061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.088061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.399025 (E_RNA) where: Base-Base interactions energy: -1692.893 where: short stacking energy: -732.623 Base-Backbone interact. energy: -0.599 local terms energy: -765.907402 where: bonds (distance) C4'-P energy: -136.476 bonds (distance) P-C4' energy: -147.131 flat angles C4'-P-C4' energy: -157.256 flat angles P-C4'-P energy: -105.464 tors. eta vs tors. theta energy: -219.580 Dist. restrs. and SS energy: 12.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2391.190859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.190859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.285492 (E_RNA) where: Base-Base interactions energy: -1667.382 where: short stacking energy: -671.840 Base-Backbone interact. energy: -4.622 local terms energy: -721.281194 where: bonds (distance) C4'-P energy: -127.786 bonds (distance) P-C4' energy: -136.100 flat angles C4'-P-C4' energy: -148.091 flat angles P-C4'-P energy: -108.208 tors. eta vs tors. theta energy: -201.097 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: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -2167.801878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.801878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.306996 (E_RNA) where: Base-Base interactions energy: -1518.108 where: short stacking energy: -631.303 Base-Backbone interact. energy: -0.953 local terms energy: -656.246121 where: bonds (distance) C4'-P energy: -130.770 bonds (distance) P-C4' energy: -128.746 flat angles C4'-P-C4' energy: -143.961 flat angles P-C4'-P energy: -81.877 tors. eta vs tors. theta energy: -170.893 Dist. restrs. and SS energy: 7.505 (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: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -2136.939972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.939972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.950977 (E_RNA) where: Base-Base interactions energy: -1468.038 where: short stacking energy: -586.088 Base-Backbone interact. energy: 0.053 local terms energy: -678.965919 where: bonds (distance) C4'-P energy: -141.081 bonds (distance) P-C4' energy: -132.142 flat angles C4'-P-C4' energy: -149.340 flat angles P-C4'-P energy: -91.394 tors. eta vs tors. theta energy: -165.009 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1965.264755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.264755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.406352 (E_RNA) where: Base-Base interactions energy: -1356.297 where: short stacking energy: -544.774 Base-Backbone interact. energy: 0.873 local terms energy: -613.982548 where: bonds (distance) C4'-P energy: -124.745 bonds (distance) P-C4' energy: -140.672 flat angles C4'-P-C4' energy: -119.244 flat angles P-C4'-P energy: -86.352 tors. eta vs tors. theta energy: -142.970 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1801.295302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.295302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.437325 (E_RNA) where: Base-Base interactions energy: -1253.820 where: short stacking energy: -497.694 Base-Backbone interact. energy: 2.727 local terms energy: -558.344208 where: bonds (distance) C4'-P energy: -122.393 bonds (distance) P-C4' energy: -119.568 flat angles C4'-P-C4' energy: -119.613 flat angles P-C4'-P energy: -94.289 tors. eta vs tors. theta energy: -102.482 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1643.054989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.054989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.857712 (E_RNA) where: Base-Base interactions energy: -1116.026 where: short stacking energy: -430.652 Base-Backbone interact. energy: 1.597 local terms energy: -543.428599 where: bonds (distance) C4'-P energy: -109.401 bonds (distance) P-C4' energy: -128.942 flat angles C4'-P-C4' energy: -134.746 flat angles P-C4'-P energy: -73.874 tors. eta vs tors. theta energy: -96.465 Dist. restrs. and SS energy: 14.803 (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: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2733.037193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.037193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.583130 (E_RNA) where: Base-Base interactions energy: -1862.541 where: short stacking energy: -806.310 Base-Backbone interact. energy: -4.810 local terms energy: -869.232373 where: bonds (distance) C4'-P energy: -161.256 bonds (distance) P-C4' energy: -153.604 flat angles C4'-P-C4' energy: -184.554 flat angles P-C4'-P energy: -126.911 tors. eta vs tors. theta energy: -242.907 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2689.405787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.405787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.048182 (E_RNA) where: Base-Base interactions energy: -1873.571 where: short stacking energy: -807.638 Base-Backbone interact. energy: -1.748 local terms energy: -815.728717 where: bonds (distance) C4'-P energy: -147.794 bonds (distance) P-C4' energy: -140.950 flat angles C4'-P-C4' energy: -181.136 flat angles P-C4'-P energy: -117.433 tors. eta vs tors. theta energy: -228.416 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: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2517.219559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.219559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.717196 (E_RNA) where: Base-Base interactions energy: -1739.317 where: short stacking energy: -726.459 Base-Backbone interact. energy: -1.269 local terms energy: -784.130862 where: bonds (distance) C4'-P energy: -164.006 bonds (distance) P-C4' energy: -139.850 flat angles C4'-P-C4' energy: -170.886 flat angles P-C4'-P energy: -98.465 tors. eta vs tors. theta energy: -210.923 Dist. restrs. and SS energy: 7.498 (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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2449.365502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.365502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.142211 (E_RNA) where: Base-Base interactions energy: -1683.590 where: short stacking energy: -710.815 Base-Backbone interact. energy: -5.631 local terms energy: -773.921689 where: bonds (distance) C4'-P energy: -137.827 bonds (distance) P-C4' energy: -161.004 flat angles C4'-P-C4' energy: -164.530 flat angles P-C4'-P energy: -105.380 tors. eta vs tors. theta energy: -205.181 Dist. restrs. and SS energy: 13.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2316.727845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.727845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.873545 (E_RNA) where: Base-Base interactions energy: -1595.886 where: short stacking energy: -651.685 Base-Backbone interact. energy: -4.254 local terms energy: -720.733294 where: bonds (distance) C4'-P energy: -128.227 bonds (distance) P-C4' energy: -134.110 flat angles C4'-P-C4' energy: -156.320 flat angles P-C4'-P energy: -110.588 tors. eta vs tors. theta energy: -191.487 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: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -2161.441651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.441651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.545217 (E_RNA) where: Base-Base interactions energy: -1471.387 where: short stacking energy: -614.638 Base-Backbone interact. energy: -0.121 local terms energy: -701.036869 where: bonds (distance) C4'-P energy: -121.769 bonds (distance) P-C4' energy: -145.215 flat angles C4'-P-C4' energy: -160.450 flat angles P-C4'-P energy: -103.481 tors. eta vs tors. theta energy: -170.123 Dist. restrs. and SS energy: 11.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -2096.263213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.263213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.529843 (E_RNA) where: Base-Base interactions energy: -1423.314 where: short stacking energy: -600.273 Base-Backbone interact. energy: -3.483 local terms energy: -678.732893 where: bonds (distance) C4'-P energy: -132.323 bonds (distance) P-C4' energy: -131.790 flat angles C4'-P-C4' energy: -150.752 flat angles P-C4'-P energy: -92.526 tors. eta vs tors. theta energy: -171.341 Dist. restrs. and SS energy: 9.267 (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: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1958.866771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.866771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.222269 (E_RNA) where: Base-Base interactions energy: -1371.481 where: short stacking energy: -547.674 Base-Backbone interact. energy: 2.250 local terms energy: -592.990628 where: bonds (distance) C4'-P energy: -137.507 bonds (distance) P-C4' energy: -110.320 flat angles C4'-P-C4' energy: -129.216 flat angles P-C4'-P energy: -71.301 tors. eta vs tors. theta energy: -144.647 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: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1806.543955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.543955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.212145 (E_RNA) where: Base-Base interactions energy: -1270.752 where: short stacking energy: -494.411 Base-Backbone interact. energy: 2.178 local terms energy: -553.638554 where: bonds (distance) C4'-P energy: -134.956 bonds (distance) P-C4' energy: -118.449 flat angles C4'-P-C4' energy: -113.264 flat angles P-C4'-P energy: -83.040 tors. eta vs tors. theta energy: -103.929 Dist. restrs. and SS energy: 15.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1643.458476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.458476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.430524 (E_RNA) where: Base-Base interactions energy: -1101.957 where: short stacking energy: -444.141 Base-Backbone interact. energy: 3.327 local terms energy: -572.800709 where: bonds (distance) C4'-P energy: -117.817 bonds (distance) P-C4' energy: -136.742 flat angles C4'-P-C4' energy: -126.953 flat angles P-C4'-P energy: -89.591 tors. eta vs tors. theta energy: -101.698 Dist. restrs. and SS energy: 27.972 (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: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2736.216977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.216977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.566164 (E_RNA) where: Base-Base interactions energy: -1873.786 where: short stacking energy: -805.341 Base-Backbone interact. energy: 3.644 local terms energy: -867.424209 where: bonds (distance) C4'-P energy: -157.244 bonds (distance) P-C4' energy: -147.401 flat angles C4'-P-C4' energy: -190.771 flat angles P-C4'-P energy: -124.451 tors. eta vs tors. theta energy: -247.557 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2668.228466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.228466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.688111 (E_RNA) where: Base-Base interactions energy: -1852.746 where: short stacking energy: -798.909 Base-Backbone interact. energy: -3.531 local terms energy: -813.410873 where: bonds (distance) C4'-P energy: -135.591 bonds (distance) P-C4' energy: -160.059 flat angles C4'-P-C4' energy: -178.339 flat angles P-C4'-P energy: -110.044 tors. eta vs tors. theta energy: -229.378 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2504.242515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.242515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.392237 (E_RNA) where: Base-Base interactions energy: -1719.959 where: short stacking energy: -711.767 Base-Backbone interact. energy: 3.576 local terms energy: -802.009884 where: bonds (distance) C4'-P energy: -147.183 bonds (distance) P-C4' energy: -156.296 flat angles C4'-P-C4' energy: -171.422 flat angles P-C4'-P energy: -118.632 tors. eta vs tors. theta energy: -208.477 Dist. restrs. and SS energy: 14.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2464.989783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.989783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.070356 (E_RNA) where: Base-Base interactions energy: -1697.523 where: short stacking energy: -720.830 Base-Backbone interact. energy: 0.234 local terms energy: -772.781494 where: bonds (distance) C4'-P energy: -163.514 bonds (distance) P-C4' energy: -139.425 flat angles C4'-P-C4' energy: -161.001 flat angles P-C4'-P energy: -102.741 tors. eta vs tors. theta energy: -206.100 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2335.601173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.601173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.507490 (E_RNA) where: Base-Base interactions energy: -1618.233 where: short stacking energy: -653.918 Base-Backbone interact. energy: -3.015 local terms energy: -719.259325 where: bonds (distance) C4'-P energy: -135.016 bonds (distance) P-C4' energy: -121.741 flat angles C4'-P-C4' energy: -165.472 flat angles P-C4'-P energy: -101.865 tors. eta vs tors. theta energy: -195.167 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: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -2200.729073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.729073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.495922 (E_RNA) where: Base-Base interactions energy: -1516.252 where: short stacking energy: -625.170 Base-Backbone interact. energy: 1.245 local terms energy: -699.488688 where: bonds (distance) C4'-P energy: -141.309 bonds (distance) P-C4' energy: -138.991 flat angles C4'-P-C4' energy: -150.352 flat angles P-C4'-P energy: -96.203 tors. eta vs tors. theta energy: -172.634 Dist. restrs. and SS energy: 13.767 (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: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -2085.083614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.083614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.559869 (E_RNA) where: Base-Base interactions energy: -1425.051 where: short stacking energy: -587.499 Base-Backbone interact. energy: 3.932 local terms energy: -673.440552 where: bonds (distance) C4'-P energy: -128.653 bonds (distance) P-C4' energy: -133.587 flat angles C4'-P-C4' energy: -146.357 flat angles P-C4'-P energy: -96.711 tors. eta vs tors. theta energy: -168.133 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1972.812476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.812476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.644797 (E_RNA) where: Base-Base interactions energy: -1341.794 where: short stacking energy: -554.973 Base-Backbone interact. energy: 1.166 local terms energy: -640.016877 where: bonds (distance) C4'-P energy: -131.196 bonds (distance) P-C4' energy: -121.319 flat angles C4'-P-C4' energy: -144.967 flat angles P-C4'-P energy: -94.992 tors. eta vs tors. theta energy: -147.543 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. 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: -1745.961567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.961567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.223688 (E_RNA) where: Base-Base interactions energy: -1168.252 where: short stacking energy: -462.593 Base-Backbone interact. energy: -2.713 local terms energy: -588.258841 where: bonds (distance) C4'-P energy: -137.623 bonds (distance) P-C4' energy: -130.019 flat angles C4'-P-C4' energy: -123.842 flat angles P-C4'-P energy: -93.527 tors. eta vs tors. theta energy: -103.248 Dist. restrs. and SS energy: 13.262 (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: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1678.022210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.022210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.643597 (E_RNA) where: Base-Base interactions energy: -1184.685 where: short stacking energy: -454.419 Base-Backbone interact. energy: 0.529 local terms energy: -512.487427 where: bonds (distance) C4'-P energy: -104.857 bonds (distance) P-C4' energy: -127.243 flat angles C4'-P-C4' energy: -120.816 flat angles P-C4'-P energy: -61.227 tors. eta vs tors. theta energy: -98.345 Dist. restrs. and SS energy: 18.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2770.186768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.186768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.343942 (E_RNA) where: Base-Base interactions energy: -1924.496 where: short stacking energy: -812.160 Base-Backbone interact. energy: -2.900 local terms energy: -844.948453 where: bonds (distance) C4'-P energy: -160.805 bonds (distance) P-C4' energy: -154.923 flat angles C4'-P-C4' energy: -183.033 flat angles P-C4'-P energy: -109.722 tors. eta vs tors. theta energy: -236.466 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2659.356977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.356977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.789672 (E_RNA) where: Base-Base interactions energy: -1828.132 where: short stacking energy: -774.057 Base-Backbone interact. energy: -4.195 local terms energy: -828.462729 where: bonds (distance) C4'-P energy: -146.950 bonds (distance) P-C4' energy: -149.976 flat angles C4'-P-C4' energy: -180.927 flat angles P-C4'-P energy: -114.837 tors. eta vs tors. theta energy: -235.772 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2513.644526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.644526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.960167 (E_RNA) where: Base-Base interactions energy: -1714.477 where: short stacking energy: -735.211 Base-Backbone interact. energy: -4.578 local terms energy: -807.905818 where: bonds (distance) C4'-P energy: -146.506 bonds (distance) P-C4' energy: -143.167 flat angles C4'-P-C4' energy: -170.970 flat angles P-C4'-P energy: -123.363 tors. eta vs tors. theta energy: -223.901 Dist. restrs. and SS energy: 13.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2434.012961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.012961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.029775 (E_RNA) where: Base-Base interactions energy: -1697.654 where: short stacking energy: -696.014 Base-Backbone interact. energy: 0.543 local terms energy: -739.918314 where: bonds (distance) C4'-P energy: -147.323 bonds (distance) P-C4' energy: -136.837 flat angles C4'-P-C4' energy: -165.993 flat angles P-C4'-P energy: -103.521 tors. eta vs tors. theta energy: -186.244 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: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2343.206687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.206687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.345825 (E_RNA) where: Base-Base interactions energy: -1631.303 where: short stacking energy: -673.994 Base-Backbone interact. energy: 0.173 local terms energy: -716.215247 where: bonds (distance) C4'-P energy: -130.595 bonds (distance) P-C4' energy: -136.089 flat angles C4'-P-C4' energy: -156.179 flat angles P-C4'-P energy: -113.248 tors. eta vs tors. theta energy: -180.104 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -2215.007516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.007516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.573731 (E_RNA) where: Base-Base interactions energy: -1516.762 where: short stacking energy: -643.593 Base-Backbone interact. energy: 0.430 local terms energy: -716.242283 where: bonds (distance) C4'-P energy: -143.667 bonds (distance) P-C4' energy: -148.741 flat angles C4'-P-C4' energy: -164.448 flat angles P-C4'-P energy: -72.919 tors. eta vs tors. theta energy: -186.467 Dist. restrs. and SS energy: 17.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -2063.646295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.646295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.647594 (E_RNA) where: Base-Base interactions energy: -1427.932 where: short stacking energy: -602.910 Base-Backbone interact. energy: 1.614 local terms energy: -645.329197 where: bonds (distance) C4'-P energy: -135.622 bonds (distance) P-C4' energy: -119.326 flat angles C4'-P-C4' energy: -139.561 flat angles P-C4'-P energy: -87.657 tors. eta vs tors. theta energy: -163.164 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1981.631072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.631072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.979101 (E_RNA) where: Base-Base interactions energy: -1337.856 where: short stacking energy: -563.153 Base-Backbone interact. energy: 2.553 local terms energy: -657.675279 where: bonds (distance) C4'-P energy: -137.966 bonds (distance) P-C4' energy: -131.288 flat angles C4'-P-C4' energy: -134.403 flat angles P-C4'-P energy: -91.360 tors. eta vs tors. theta energy: -162.659 Dist. restrs. and SS energy: 11.348 (S_DIST_RNA) chem. 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: -1748.856530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.856530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.647282 (E_RNA) where: Base-Base interactions energy: -1204.208 where: short stacking energy: -459.803 Base-Backbone interact. energy: -0.415 local terms energy: -560.023972 where: bonds (distance) C4'-P energy: -120.469 bonds (distance) P-C4' energy: -125.593 flat angles C4'-P-C4' energy: -133.811 flat angles P-C4'-P energy: -68.348 tors. eta vs tors. theta energy: -111.804 Dist. restrs. and SS energy: 15.791 (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: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1681.692685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.692685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.155785 (E_RNA) where: Base-Base interactions energy: -1170.072 where: short stacking energy: -481.805 Base-Backbone interact. energy: -3.770 local terms energy: -528.314168 where: bonds (distance) C4'-P energy: -126.936 bonds (distance) P-C4' energy: -129.550 flat angles C4'-P-C4' energy: -110.443 flat angles P-C4'-P energy: -54.580 tors. eta vs tors. theta energy: -106.805 Dist. restrs. and SS energy: 20.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2753.863780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.863780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.031710 (E_RNA) where: Base-Base interactions energy: -1876.368 where: short stacking energy: -803.665 Base-Backbone interact. energy: -3.069 local terms energy: -876.595206 where: bonds (distance) C4'-P energy: -160.103 bonds (distance) P-C4' energy: -166.085 flat angles C4'-P-C4' energy: -185.002 flat angles P-C4'-P energy: -118.417 tors. eta vs tors. theta energy: -246.988 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: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2681.604433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.604433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.682706 (E_RNA) where: Base-Base interactions energy: -1826.753 where: short stacking energy: -781.097 Base-Backbone interact. energy: 0.095 local terms energy: -856.025124 where: bonds (distance) C4'-P energy: -163.501 bonds (distance) P-C4' energy: -169.084 flat angles C4'-P-C4' energy: -172.619 flat angles P-C4'-P energy: -117.887 tors. eta vs tors. theta energy: -232.934 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: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2543.897117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.897117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.642228 (E_RNA) where: Base-Base interactions energy: -1746.172 where: short stacking energy: -723.594 Base-Backbone interact. energy: -2.567 local terms energy: -798.903325 where: bonds (distance) C4'-P energy: -141.394 bonds (distance) P-C4' energy: -156.936 flat angles C4'-P-C4' energy: -185.501 flat angles P-C4'-P energy: -112.099 tors. eta vs tors. theta energy: -202.973 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2450.762613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.762613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.934337 (E_RNA) where: Base-Base interactions energy: -1708.878 where: short stacking energy: -700.244 Base-Backbone interact. energy: -3.399 local terms energy: -751.657327 where: bonds (distance) C4'-P energy: -137.876 bonds (distance) P-C4' energy: -141.543 flat angles C4'-P-C4' energy: -165.170 flat angles P-C4'-P energy: -103.673 tors. eta vs tors. theta energy: -203.394 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2324.160585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.160585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.339081 (E_RNA) where: Base-Base interactions energy: -1601.836 where: short stacking energy: -642.015 Base-Backbone interact. energy: -5.236 local terms energy: -720.267095 where: bonds (distance) C4'-P energy: -140.818 bonds (distance) P-C4' energy: -141.763 flat angles C4'-P-C4' energy: -148.167 flat angles P-C4'-P energy: -111.392 tors. eta vs tors. theta energy: -178.127 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: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -2159.925853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.925853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.552957 (E_RNA) where: Base-Base interactions energy: -1512.309 where: short stacking energy: -627.242 Base-Backbone interact. energy: -2.156 local terms energy: -657.087440 where: bonds (distance) C4'-P energy: -139.833 bonds (distance) P-C4' energy: -112.446 flat angles C4'-P-C4' energy: -159.218 flat angles P-C4'-P energy: -89.871 tors. eta vs tors. theta energy: -155.720 Dist. restrs. and SS energy: 11.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -2052.706457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.706457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.608904 (E_RNA) where: Base-Base interactions energy: -1433.298 where: short stacking energy: -567.572 Base-Backbone interact. energy: -2.484 local terms energy: -623.826530 where: bonds (distance) C4'-P energy: -131.007 bonds (distance) P-C4' energy: -128.141 flat angles C4'-P-C4' energy: -119.717 flat angles P-C4'-P energy: -97.407 tors. eta vs tors. theta energy: -147.555 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1920.062900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.062900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.287060 (E_RNA) where: Base-Base interactions energy: -1316.722 where: short stacking energy: -528.811 Base-Backbone interact. energy: -3.202 local terms energy: -603.363845 where: bonds (distance) C4'-P energy: -121.427 bonds (distance) P-C4' energy: -122.980 flat angles C4'-P-C4' energy: -137.153 flat angles P-C4'-P energy: -89.406 tors. eta vs tors. theta energy: -132.399 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: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1787.159963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.159963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.516588 (E_RNA) where: Base-Base interactions energy: -1212.665 where: short stacking energy: -484.916 Base-Backbone interact. energy: -2.047 local terms energy: -587.804657 where: bonds (distance) C4'-P energy: -111.876 bonds (distance) P-C4' energy: -132.833 flat angles C4'-P-C4' energy: -133.230 flat angles P-C4'-P energy: -95.397 tors. eta vs tors. theta energy: -114.468 Dist. restrs. and SS energy: 15.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1661.838198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.838198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.897008 (E_RNA) where: Base-Base interactions energy: -1180.160 where: short stacking energy: -462.473 Base-Backbone interact. energy: 6.503 local terms energy: -499.240324 where: bonds (distance) C4'-P energy: -108.108 bonds (distance) P-C4' energy: -108.547 flat angles C4'-P-C4' energy: -128.087 flat angles P-C4'-P energy: -62.624 tors. eta vs tors. theta energy: -91.875 Dist. restrs. and SS energy: 11.059 (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: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2752.641712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.641712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.845247 (E_RNA) where: Base-Base interactions energy: -1906.745 where: short stacking energy: -805.577 Base-Backbone interact. energy: 1.882 local terms energy: -848.982043 where: bonds (distance) C4'-P energy: -146.138 bonds (distance) P-C4' energy: -165.315 flat angles C4'-P-C4' energy: -180.816 flat angles P-C4'-P energy: -114.685 tors. eta vs tors. theta energy: -242.027 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2677.575492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.575492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.140549 (E_RNA) where: Base-Base interactions energy: -1854.955 where: short stacking energy: -764.694 Base-Backbone interact. energy: 0.429 local terms energy: -824.614196 where: bonds (distance) C4'-P energy: -137.596 bonds (distance) P-C4' energy: -164.564 flat angles C4'-P-C4' energy: -178.325 flat angles P-C4'-P energy: -118.456 tors. eta vs tors. theta energy: -225.673 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: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2564.366412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.366412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.907392 (E_RNA) where: Base-Base interactions energy: -1791.487 where: short stacking energy: -720.605 Base-Backbone interact. energy: 1.496 local terms energy: -779.916820 where: bonds (distance) C4'-P energy: -145.012 bonds (distance) P-C4' energy: -157.135 flat angles C4'-P-C4' energy: -164.922 flat angles P-C4'-P energy: -112.711 tors. eta vs tors. theta energy: -200.138 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2492.371900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.371900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.253803 (E_RNA) where: Base-Base interactions energy: -1715.273 where: short stacking energy: -735.483 Base-Backbone interact. energy: -6.678 local terms energy: -788.302841 where: bonds (distance) C4'-P energy: -137.365 bonds (distance) P-C4' energy: -165.031 flat angles C4'-P-C4' energy: -173.513 flat angles P-C4'-P energy: -86.866 tors. eta vs tors. theta energy: -225.527 Dist. restrs. and SS energy: 17.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2388.723984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.723984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.307439 (E_RNA) where: Base-Base interactions energy: -1660.492 where: short stacking energy: -678.459 Base-Backbone interact. energy: -3.920 local terms energy: -727.895804 where: bonds (distance) C4'-P energy: -130.680 bonds (distance) P-C4' energy: -148.815 flat angles C4'-P-C4' energy: -147.580 flat angles P-C4'-P energy: -104.572 tors. eta vs tors. theta energy: -196.249 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2142.472736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.472736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.165645 (E_RNA) where: Base-Base interactions energy: -1456.927 where: short stacking energy: -613.027 Base-Backbone interact. energy: 1.207 local terms energy: -705.445269 where: bonds (distance) C4'-P energy: -137.666 bonds (distance) P-C4' energy: -146.597 flat angles C4'-P-C4' energy: -155.594 flat angles P-C4'-P energy: -90.757 tors. eta vs tors. theta energy: -174.831 Dist. restrs. and SS energy: 18.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -2132.327257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.327257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.818858 (E_RNA) where: Base-Base interactions energy: -1462.060 where: short stacking energy: -607.196 Base-Backbone interact. energy: -5.187 local terms energy: -676.571718 where: bonds (distance) C4'-P energy: -133.001 bonds (distance) P-C4' energy: -136.318 flat angles C4'-P-C4' energy: -133.464 flat angles P-C4'-P energy: -98.431 tors. eta vs tors. theta energy: -175.358 Dist. restrs. and SS energy: 11.492 (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: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1845.640545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.640545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.059786 (E_RNA) where: Base-Base interactions energy: -1245.430 where: short stacking energy: -496.587 Base-Backbone interact. energy: 0.747 local terms energy: -607.377381 where: bonds (distance) C4'-P energy: -121.608 bonds (distance) P-C4' energy: -130.007 flat angles C4'-P-C4' energy: -159.497 flat angles P-C4'-P energy: -73.273 tors. eta vs tors. theta energy: -122.993 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1747.636927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.636927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.185423 (E_RNA) where: Base-Base interactions energy: -1157.956 where: short stacking energy: -485.906 Base-Backbone interact. energy: 4.594 local terms energy: -614.822975 where: bonds (distance) C4'-P energy: -115.908 bonds (distance) P-C4' energy: -129.614 flat angles C4'-P-C4' energy: -157.125 flat angles P-C4'-P energy: -85.486 tors. eta vs tors. theta energy: -126.690 Dist. restrs. and SS energy: 20.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1686.942382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.942382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.681436 (E_RNA) where: Base-Base interactions energy: -1142.729 where: short stacking energy: -447.386 Base-Backbone interact. energy: -1.721 local terms energy: -553.231998 where: bonds (distance) C4'-P energy: -134.886 bonds (distance) P-C4' energy: -111.417 flat angles C4'-P-C4' energy: -126.854 flat angles P-C4'-P energy: -68.687 tors. eta vs tors. theta energy: -111.388 Dist. restrs. and SS energy: 10.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2761.734186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.734186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.501559 (E_RNA) where: Base-Base interactions energy: -1921.681 where: short stacking energy: -820.255 Base-Backbone interact. energy: -1.788 local terms energy: -840.032997 where: bonds (distance) C4'-P energy: -144.232 bonds (distance) P-C4' energy: -151.381 flat angles C4'-P-C4' energy: -182.863 flat angles P-C4'-P energy: -114.144 tors. eta vs tors. theta energy: -247.413 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: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2659.395055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.395055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.324809 (E_RNA) where: Base-Base interactions energy: -1833.978 where: short stacking energy: -758.021 Base-Backbone interact. energy: -3.381 local terms energy: -824.966127 where: bonds (distance) C4'-P energy: -141.217 bonds (distance) P-C4' energy: -163.856 flat angles C4'-P-C4' energy: -175.277 flat angles P-C4'-P energy: -122.974 tors. eta vs tors. theta energy: -221.642 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: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2603.498179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.498179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.973752 (E_RNA) where: Base-Base interactions energy: -1804.353 where: short stacking energy: -750.482 Base-Backbone interact. energy: 2.558 local terms energy: -806.179530 where: bonds (distance) C4'-P energy: -144.523 bonds (distance) P-C4' energy: -148.996 flat angles C4'-P-C4' energy: -176.969 flat angles P-C4'-P energy: -121.514 tors. eta vs tors. theta energy: -214.177 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2476.363518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.363518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.497481 (E_RNA) where: Base-Base interactions energy: -1706.179 where: short stacking energy: -714.731 Base-Backbone interact. energy: 5.915 local terms energy: -789.234311 where: bonds (distance) C4'-P energy: -151.190 bonds (distance) P-C4' energy: -139.009 flat angles C4'-P-C4' energy: -171.897 flat angles P-C4'-P energy: -112.178 tors. eta vs tors. theta energy: -214.961 Dist. restrs. and SS energy: 13.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2347.991876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.991876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.700466 (E_RNA) where: Base-Base interactions energy: -1630.827 where: short stacking energy: -670.863 Base-Backbone interact. energy: -2.326 local terms energy: -718.547313 where: bonds (distance) C4'-P energy: -127.835 bonds (distance) P-C4' energy: -138.286 flat angles C4'-P-C4' energy: -155.595 flat angles P-C4'-P energy: -106.411 tors. eta vs tors. theta energy: -190.421 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: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -2137.116107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.116107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.035196 (E_RNA) where: Base-Base interactions energy: -1464.780 where: short stacking energy: -604.293 Base-Backbone interact. energy: -4.382 local terms energy: -676.873705 where: bonds (distance) C4'-P energy: -129.722 bonds (distance) P-C4' energy: -134.431 flat angles C4'-P-C4' energy: -159.201 flat angles P-C4'-P energy: -84.245 tors. eta vs tors. theta energy: -169.274 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -2067.494896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.494896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.139412 (E_RNA) where: Base-Base interactions energy: -1396.107 where: short stacking energy: -581.638 Base-Backbone interact. energy: -2.720 local terms energy: -675.312304 where: bonds (distance) C4'-P energy: -141.995 bonds (distance) P-C4' energy: -126.830 flat angles C4'-P-C4' energy: -147.564 flat angles P-C4'-P energy: -93.772 tors. eta vs tors. theta energy: -165.151 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1873.338119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.338119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.507624 (E_RNA) where: Base-Base interactions energy: -1260.828 where: short stacking energy: -514.709 Base-Backbone interact. energy: 1.692 local terms energy: -620.371040 where: bonds (distance) C4'-P energy: -131.733 bonds (distance) P-C4' energy: -132.402 flat angles C4'-P-C4' energy: -147.798 flat angles P-C4'-P energy: -87.502 tors. eta vs tors. theta energy: -120.935 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1826.211007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.211007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.727197 (E_RNA) where: Base-Base interactions energy: -1243.229 where: short stacking energy: -540.892 Base-Backbone interact. energy: 3.806 local terms energy: -608.304264 where: bonds (distance) C4'-P energy: -117.515 bonds (distance) P-C4' energy: -127.853 flat angles C4'-P-C4' energy: -128.708 flat angles P-C4'-P energy: -94.240 tors. eta vs tors. theta energy: -139.988 Dist. restrs. and SS energy: 21.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1669.635213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.635213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.052985 (E_RNA) where: Base-Base interactions energy: -1162.445 where: short stacking energy: -453.290 Base-Backbone interact. energy: 5.074 local terms energy: -532.681960 where: bonds (distance) C4'-P energy: -115.947 bonds (distance) P-C4' energy: -120.748 flat angles C4'-P-C4' energy: -142.416 flat angles P-C4'-P energy: -68.398 tors. eta vs tors. theta energy: -85.172 Dist. restrs. and SS energy: 20.418 (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: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2753.570581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.570581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.074192 (E_RNA) where: Base-Base interactions energy: -1884.476 where: short stacking energy: -822.186 Base-Backbone interact. energy: -3.423 local terms energy: -868.175226 where: bonds (distance) C4'-P energy: -164.210 bonds (distance) P-C4' energy: -157.541 flat angles C4'-P-C4' energy: -174.514 flat angles P-C4'-P energy: -125.685 tors. eta vs tors. theta energy: -246.225 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2674.970509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.970509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.148057 (E_RNA) where: Base-Base interactions energy: -1827.538 where: short stacking energy: -777.360 Base-Backbone interact. energy: -4.374 local terms energy: -845.236316 where: bonds (distance) C4'-P energy: -149.112 bonds (distance) P-C4' energy: -151.942 flat angles C4'-P-C4' energy: -179.761 flat angles P-C4'-P energy: -120.637 tors. eta vs tors. theta energy: -243.784 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: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2583.372890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.372890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.027003 (E_RNA) where: Base-Base interactions energy: -1788.947 where: short stacking energy: -751.831 Base-Backbone interact. energy: -1.814 local terms energy: -797.266040 where: bonds (distance) C4'-P energy: -155.617 bonds (distance) P-C4' energy: -137.376 flat angles C4'-P-C4' energy: -167.680 flat angles P-C4'-P energy: -108.947 tors. eta vs tors. theta energy: -227.647 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2466.713829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.713829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.916562 (E_RNA) where: Base-Base interactions energy: -1699.935 where: short stacking energy: -736.447 Base-Backbone interact. energy: -3.995 local terms energy: -779.986806 where: bonds (distance) C4'-P energy: -145.404 bonds (distance) P-C4' energy: -133.009 flat angles C4'-P-C4' energy: -174.935 flat angles P-C4'-P energy: -95.137 tors. eta vs tors. theta energy: -231.502 Dist. restrs. and SS energy: 17.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -2288.329737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.329737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.519512 (E_RNA) where: Base-Base interactions energy: -1589.731 where: short stacking energy: -644.054 Base-Backbone interact. energy: -2.271 local terms energy: -700.517579 where: bonds (distance) C4'-P energy: -133.596 bonds (distance) P-C4' energy: -137.884 flat angles C4'-P-C4' energy: -154.533 flat angles P-C4'-P energy: -97.084 tors. eta vs tors. theta energy: -177.420 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -2195.903506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.903506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.949690 (E_RNA) where: Base-Base interactions energy: -1505.507 where: short stacking energy: -632.459 Base-Backbone interact. energy: -3.046 local terms energy: -697.396592 where: bonds (distance) C4'-P energy: -143.161 bonds (distance) P-C4' energy: -138.237 flat angles C4'-P-C4' energy: -161.540 flat angles P-C4'-P energy: -75.487 tors. eta vs tors. theta energy: -178.972 Dist. restrs. and SS energy: 10.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -2068.570026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.570026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.330631 (E_RNA) where: Base-Base interactions energy: -1403.374 where: short stacking energy: -577.308 Base-Backbone interact. energy: 0.874 local terms energy: -676.830404 where: bonds (distance) C4'-P energy: -129.590 bonds (distance) P-C4' energy: -121.608 flat angles C4'-P-C4' energy: -139.024 flat angles P-C4'-P energy: -106.855 tors. eta vs tors. theta energy: -179.754 Dist. restrs. and SS energy: 10.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1913.847215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.847215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.332312 (E_RNA) where: Base-Base interactions energy: -1330.411 where: short stacking energy: -552.634 Base-Backbone interact. energy: -1.381 local terms energy: -592.540325 where: bonds (distance) C4'-P energy: -114.598 bonds (distance) P-C4' energy: -109.935 flat angles C4'-P-C4' energy: -149.804 flat angles P-C4'-P energy: -82.509 tors. eta vs tors. theta energy: -135.695 Dist. restrs. and SS energy: 10.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1797.677742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.677742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.953217 (E_RNA) where: Base-Base interactions energy: -1251.369 where: short stacking energy: -510.126 Base-Backbone interact. energy: 2.609 local terms energy: -563.193036 where: bonds (distance) C4'-P energy: -113.404 bonds (distance) P-C4' energy: -118.701 flat angles C4'-P-C4' energy: -125.784 flat angles P-C4'-P energy: -79.185 tors. eta vs tors. theta energy: -126.119 Dist. restrs. and SS energy: 14.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1586.480821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.480821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.206562 (E_RNA) where: Base-Base interactions energy: -1062.764 where: short stacking energy: -429.150 Base-Backbone interact. energy: -0.107 local terms energy: -546.335431 where: bonds (distance) C4'-P energy: -138.460 bonds (distance) P-C4' energy: -123.172 flat angles C4'-P-C4' energy: -128.110 flat angles P-C4'-P energy: -69.148 tors. eta vs tors. theta energy: -87.446 Dist. restrs. and SS energy: 22.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2771.151720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.151720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.676066 (E_RNA) where: Base-Base interactions energy: -1906.063 where: short stacking energy: -805.033 Base-Backbone interact. energy: -2.587 local terms energy: -864.026846 where: bonds (distance) C4'-P energy: -167.871 bonds (distance) P-C4' energy: -159.027 flat angles C4'-P-C4' energy: -192.612 flat angles P-C4'-P energy: -106.067 tors. eta vs tors. theta energy: -238.450 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2689.578036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.578036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.966268 (E_RNA) where: Base-Base interactions energy: -1863.068 where: short stacking energy: -785.133 Base-Backbone interact. energy: -5.604 local terms energy: -822.294391 where: bonds (distance) C4'-P energy: -164.993 bonds (distance) P-C4' energy: -154.643 flat angles C4'-P-C4' energy: -161.613 flat angles P-C4'-P energy: -104.430 tors. eta vs tors. theta energy: -236.615 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2578.698215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.698215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.952922 (E_RNA) where: Base-Base interactions energy: -1798.748 where: short stacking energy: -726.276 Base-Backbone interact. energy: -0.587 local terms energy: -783.617836 where: bonds (distance) C4'-P energy: -136.359 bonds (distance) P-C4' energy: -153.364 flat angles C4'-P-C4' energy: -176.828 flat angles P-C4'-P energy: -111.639 tors. eta vs tors. theta energy: -205.427 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: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2485.424048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.424048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.876465 (E_RNA) where: Base-Base interactions energy: -1754.999 where: short stacking energy: -720.713 Base-Backbone interact. energy: 0.912 local terms energy: -744.789693 where: bonds (distance) C4'-P energy: -126.649 bonds (distance) P-C4' energy: -146.660 flat angles C4'-P-C4' energy: -148.465 flat angles P-C4'-P energy: -102.248 tors. eta vs tors. theta energy: -220.768 Dist. restrs. and SS energy: 13.452 (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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2279.524967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.524967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.973077 (E_RNA) where: Base-Base interactions energy: -1538.390 where: short stacking energy: -651.422 Base-Backbone interact. energy: 0.888 local terms energy: -747.471474 where: bonds (distance) C4'-P energy: -151.555 bonds (distance) P-C4' energy: -126.280 flat angles C4'-P-C4' energy: -169.527 flat angles P-C4'-P energy: -116.527 tors. eta vs tors. theta energy: -183.583 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -2224.353303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.353303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.754480 (E_RNA) where: Base-Base interactions energy: -1524.929 where: short stacking energy: -649.258 Base-Backbone interact. energy: -5.181 local terms energy: -702.644130 where: bonds (distance) C4'-P energy: -130.861 bonds (distance) P-C4' energy: -138.126 flat angles C4'-P-C4' energy: -148.805 flat angles P-C4'-P energy: -98.523 tors. eta vs tors. theta energy: -186.329 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1974.387828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.387828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.379205 (E_RNA) where: Base-Base interactions energy: -1341.418 where: short stacking energy: -534.223 Base-Backbone interact. energy: -0.198 local terms energy: -642.762686 where: bonds (distance) C4'-P energy: -118.094 bonds (distance) P-C4' energy: -146.756 flat angles C4'-P-C4' energy: -152.907 flat angles P-C4'-P energy: -84.199 tors. eta vs tors. theta energy: -140.807 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1936.634212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.634212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.620890 (E_RNA) where: Base-Base interactions energy: -1334.932 where: short stacking energy: -548.218 Base-Backbone interact. energy: 2.296 local terms energy: -614.985061 where: bonds (distance) C4'-P energy: -121.669 bonds (distance) P-C4' energy: -121.911 flat angles C4'-P-C4' energy: -140.746 flat angles P-C4'-P energy: -82.034 tors. eta vs tors. theta energy: -148.624 Dist. restrs. and SS energy: 10.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1798.666195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.666195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.607243 (E_RNA) where: Base-Base interactions energy: -1231.069 where: short stacking energy: -524.276 Base-Backbone interact. energy: -2.109 local terms energy: -579.429651 where: bonds (distance) C4'-P energy: -131.811 bonds (distance) P-C4' energy: -112.097 flat angles C4'-P-C4' energy: -131.348 flat angles P-C4'-P energy: -77.261 tors. eta vs tors. theta energy: -126.912 Dist. restrs. and SS energy: 13.941 (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: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1661.394839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.394839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.638900 (E_RNA) where: Base-Base interactions energy: -1146.387 where: short stacking energy: -488.549 Base-Backbone interact. energy: 4.431 local terms energy: -543.683360 where: bonds (distance) C4'-P energy: -105.751 bonds (distance) P-C4' energy: -127.121 flat angles C4'-P-C4' energy: -127.173 flat angles P-C4'-P energy: -70.768 tors. eta vs tors. theta energy: -112.870 Dist. restrs. and SS energy: 24.244 (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: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2746.954731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.954731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.530092 (E_RNA) where: Base-Base interactions energy: -1905.430 where: short stacking energy: -816.705 Base-Backbone interact. energy: -0.567 local terms energy: -842.533405 where: bonds (distance) C4'-P energy: -163.451 bonds (distance) P-C4' energy: -153.770 flat angles C4'-P-C4' energy: -174.793 flat angles P-C4'-P energy: -115.703 tors. eta vs tors. theta energy: -234.815 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2706.309528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.309528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.560033 (E_RNA) where: Base-Base interactions energy: -1857.440 where: short stacking energy: -786.455 Base-Backbone interact. energy: -6.391 local terms energy: -845.729479 where: bonds (distance) C4'-P energy: -165.540 bonds (distance) P-C4' energy: -130.754 flat angles C4'-P-C4' energy: -184.374 flat angles P-C4'-P energy: -127.116 tors. eta vs tors. theta energy: -237.946 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: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2593.690526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.690526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.573294 (E_RNA) where: Base-Base interactions energy: -1795.237 where: short stacking energy: -751.635 Base-Backbone interact. energy: -1.783 local terms energy: -798.553414 where: bonds (distance) C4'-P energy: -147.188 bonds (distance) P-C4' energy: -155.966 flat angles C4'-P-C4' energy: -172.012 flat angles P-C4'-P energy: -109.143 tors. eta vs tors. theta energy: -214.244 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: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2525.662570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.662570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.151376 (E_RNA) where: Base-Base interactions energy: -1759.253 where: short stacking energy: -742.503 Base-Backbone interact. energy: -2.633 local terms energy: -778.265475 where: bonds (distance) C4'-P energy: -128.230 bonds (distance) P-C4' energy: -149.311 flat angles C4'-P-C4' energy: -169.964 flat angles P-C4'-P energy: -112.831 tors. eta vs tors. theta energy: -217.930 Dist. restrs. and SS energy: 14.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -2368.403157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.403157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.584729 (E_RNA) where: Base-Base interactions energy: -1608.247 where: short stacking energy: -675.613 Base-Backbone interact. energy: -1.984 local terms energy: -761.353424 where: bonds (distance) C4'-P energy: -153.741 bonds (distance) P-C4' energy: -139.491 flat angles C4'-P-C4' energy: -176.159 flat angles P-C4'-P energy: -90.438 tors. eta vs tors. theta energy: -201.524 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: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -2180.402608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.402608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.917804 (E_RNA) where: Base-Base interactions energy: -1500.046 where: short stacking energy: -629.048 Base-Backbone interact. energy: 5.878 local terms energy: -698.749164 where: bonds (distance) C4'-P energy: -139.025 bonds (distance) P-C4' energy: -147.121 flat angles C4'-P-C4' energy: -133.613 flat angles P-C4'-P energy: -99.812 tors. eta vs tors. theta energy: -179.179 Dist. restrs. and SS energy: 12.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1972.446443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.446443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.166278 (E_RNA) where: Base-Base interactions energy: -1345.275 where: short stacking energy: -575.886 Base-Backbone interact. energy: -0.379 local terms energy: -642.512346 where: bonds (distance) C4'-P energy: -129.670 bonds (distance) P-C4' energy: -152.683 flat angles C4'-P-C4' energy: -131.994 flat angles P-C4'-P energy: -77.264 tors. eta vs tors. theta energy: -150.901 Dist. restrs. and SS energy: 15.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1922.466849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.466849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.687156 (E_RNA) where: Base-Base interactions energy: -1315.843 where: short stacking energy: -521.680 Base-Backbone interact. energy: -0.619 local terms energy: -619.224669 where: bonds (distance) C4'-P energy: -128.356 bonds (distance) P-C4' energy: -138.261 flat angles C4'-P-C4' energy: -130.550 flat angles P-C4'-P energy: -86.214 tors. eta vs tors. theta energy: -135.844 Dist. restrs. and SS energy: 13.220 (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: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1820.799143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.799143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.019305 (E_RNA) where: Base-Base interactions energy: -1237.096 where: short stacking energy: -485.937 Base-Backbone interact. energy: 0.943 local terms energy: -608.865879 where: bonds (distance) C4'-P energy: -123.862 bonds (distance) P-C4' energy: -145.455 flat angles C4'-P-C4' energy: -128.908 flat angles P-C4'-P energy: -95.047 tors. eta vs tors. theta energy: -115.594 Dist. restrs. and SS energy: 24.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1715.400121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.400121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.149938 (E_RNA) where: Base-Base interactions energy: -1163.118 where: short stacking energy: -462.859 Base-Backbone interact. energy: 10.104 local terms energy: -580.135816 where: bonds (distance) C4'-P energy: -123.799 bonds (distance) P-C4' energy: -112.269 flat angles C4'-P-C4' energy: -152.262 flat angles P-C4'-P energy: -92.749 tors. eta vs tors. theta energy: -99.057 Dist. restrs. and SS energy: 17.750 (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: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2751.300231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.300231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.776030 (E_RNA) where: Base-Base interactions energy: -1892.389 where: short stacking energy: -799.615 Base-Backbone interact. energy: 4.125 local terms energy: -865.511659 where: bonds (distance) C4'-P energy: -162.618 bonds (distance) P-C4' energy: -166.665 flat angles C4'-P-C4' energy: -182.090 flat angles P-C4'-P energy: -109.317 tors. eta vs tors. theta energy: -244.822 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: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2667.336074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.336074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.229984 (E_RNA) where: Base-Base interactions energy: -1847.767 where: short stacking energy: -784.440 Base-Backbone interact. energy: -0.474 local terms energy: -821.989252 where: bonds (distance) C4'-P energy: -157.207 bonds (distance) P-C4' energy: -157.797 flat angles C4'-P-C4' energy: -173.600 flat angles P-C4'-P energy: -106.196 tors. eta vs tors. theta energy: -227.190 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: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2565.828276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.828276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.802840 (E_RNA) where: Base-Base interactions energy: -1773.696 where: short stacking energy: -746.049 Base-Backbone interact. energy: -4.911 local terms energy: -793.195673 where: bonds (distance) C4'-P energy: -156.023 bonds (distance) P-C4' energy: -151.418 flat angles C4'-P-C4' energy: -165.410 flat angles P-C4'-P energy: -112.394 tors. eta vs tors. theta energy: -207.951 Dist. restrs. and SS energy: 5.975 (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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2438.513094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.513094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.960207 (E_RNA) where: Base-Base interactions energy: -1691.579 where: short stacking energy: -692.435 Base-Backbone interact. energy: -3.374 local terms energy: -759.007046 where: bonds (distance) C4'-P energy: -135.366 bonds (distance) P-C4' energy: -154.630 flat angles C4'-P-C4' energy: -155.473 flat angles P-C4'-P energy: -107.612 tors. eta vs tors. theta energy: -205.926 Dist. restrs. and SS energy: 15.447 (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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2369.569638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.569638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.380718 (E_RNA) where: Base-Base interactions energy: -1632.155 where: short stacking energy: -681.845 Base-Backbone interact. energy: -0.847 local terms energy: -738.378617 where: bonds (distance) C4'-P energy: -139.908 bonds (distance) P-C4' energy: -145.244 flat angles C4'-P-C4' energy: -172.340 flat angles P-C4'-P energy: -90.184 tors. eta vs tors. theta energy: -190.703 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -2165.717599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.717599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.557148 (E_RNA) where: Base-Base interactions energy: -1490.336 where: short stacking energy: -613.626 Base-Backbone interact. energy: 0.522 local terms energy: -683.742265 where: bonds (distance) C4'-P energy: -125.155 bonds (distance) P-C4' energy: -138.859 flat angles C4'-P-C4' energy: -147.732 flat angles P-C4'-P energy: -103.301 tors. eta vs tors. theta energy: -168.695 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1955.582437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.582437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.034089 (E_RNA) where: Base-Base interactions energy: -1372.015 where: short stacking energy: -560.449 Base-Backbone interact. energy: 2.693 local terms energy: -598.712782 where: bonds (distance) C4'-P energy: -117.594 bonds (distance) P-C4' energy: -122.519 flat angles C4'-P-C4' energy: -139.233 flat angles P-C4'-P energy: -91.347 tors. eta vs tors. theta energy: -128.020 Dist. restrs. and SS energy: 12.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1902.433807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.433807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.583411 (E_RNA) where: Base-Base interactions energy: -1295.876 where: short stacking energy: -547.109 Base-Backbone interact. energy: 0.232 local terms energy: -613.939990 where: bonds (distance) C4'-P energy: -129.529 bonds (distance) P-C4' energy: -124.994 flat angles C4'-P-C4' energy: -149.094 flat angles P-C4'-P energy: -72.715 tors. eta vs tors. theta energy: -137.608 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1736.328342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.328342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.023952 (E_RNA) where: Base-Base interactions energy: -1192.029 where: short stacking energy: -489.219 Base-Backbone interact. energy: -0.621 local terms energy: -554.374161 where: bonds (distance) C4'-P energy: -115.048 bonds (distance) P-C4' energy: -124.902 flat angles C4'-P-C4' energy: -124.149 flat angles P-C4'-P energy: -73.822 tors. eta vs tors. theta energy: -116.453 Dist. restrs. and SS energy: 10.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1730.107135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.107135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.951232 (E_RNA) where: Base-Base interactions energy: -1168.588 where: short stacking energy: -459.798 Base-Backbone interact. energy: 2.887 local terms energy: -579.249806 where: bonds (distance) C4'-P energy: -121.866 bonds (distance) P-C4' energy: -125.424 flat angles C4'-P-C4' energy: -138.036 flat angles P-C4'-P energy: -72.328 tors. eta vs tors. theta energy: -121.595 Dist. restrs. and SS energy: 14.844 (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: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2775.130632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.130632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.586133 (E_RNA) where: Base-Base interactions energy: -1944.928 where: short stacking energy: -810.835 Base-Backbone interact. energy: 3.545 local terms energy: -836.203105 where: bonds (distance) C4'-P energy: -155.223 bonds (distance) P-C4' energy: -144.713 flat angles C4'-P-C4' energy: -174.965 flat angles P-C4'-P energy: -121.840 tors. eta vs tors. theta energy: -239.462 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2699.298561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.298561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.341335 (E_RNA) where: Base-Base interactions energy: -1870.329 where: short stacking energy: -793.337 Base-Backbone interact. energy: -0.609 local terms energy: -831.403093 where: bonds (distance) C4'-P energy: -150.453 bonds (distance) P-C4' energy: -137.296 flat angles C4'-P-C4' energy: -185.953 flat angles P-C4'-P energy: -121.032 tors. eta vs tors. theta energy: -236.670 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2584.555191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.555191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.276036 (E_RNA) where: Base-Base interactions energy: -1812.846 where: short stacking energy: -731.387 Base-Backbone interact. energy: -3.873 local terms energy: -770.557894 where: bonds (distance) C4'-P energy: -149.619 bonds (distance) P-C4' energy: -133.885 flat angles C4'-P-C4' energy: -174.803 flat angles P-C4'-P energy: -99.847 tors. eta vs tors. theta energy: -212.404 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: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2396.651337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.651337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.351959 (E_RNA) where: Base-Base interactions energy: -1633.241 where: short stacking energy: -671.093 Base-Backbone interact. energy: -5.299 local terms energy: -771.811502 where: bonds (distance) C4'-P energy: -141.945 bonds (distance) P-C4' energy: -160.772 flat angles C4'-P-C4' energy: -178.331 flat angles P-C4'-P energy: -105.983 tors. eta vs tors. theta energy: -184.779 Dist. restrs. and SS energy: 13.701 (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: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2291.661047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.661047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.901351 (E_RNA) where: Base-Base interactions energy: -1600.115 where: short stacking energy: -654.436 Base-Backbone interact. energy: -3.866 local terms energy: -690.921082 where: bonds (distance) C4'-P energy: -122.770 bonds (distance) P-C4' energy: -134.960 flat angles C4'-P-C4' energy: -150.626 flat angles P-C4'-P energy: -105.762 tors. eta vs tors. theta energy: -176.803 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -2153.563770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.563770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.904142 (E_RNA) where: Base-Base interactions energy: -1463.592 where: short stacking energy: -612.808 Base-Backbone interact. energy: -0.274 local terms energy: -695.037998 where: bonds (distance) C4'-P energy: -130.184 bonds (distance) P-C4' energy: -139.231 flat angles C4'-P-C4' energy: -156.186 flat angles P-C4'-P energy: -91.881 tors. eta vs tors. theta energy: -177.556 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1995.965955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.965955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.604569 (E_RNA) where: Base-Base interactions energy: -1355.311 where: short stacking energy: -570.942 Base-Backbone interact. energy: 3.768 local terms energy: -657.062112 where: bonds (distance) C4'-P energy: -126.164 bonds (distance) P-C4' energy: -143.312 flat angles C4'-P-C4' energy: -148.983 flat angles P-C4'-P energy: -98.833 tors. eta vs tors. theta energy: -139.770 Dist. restrs. and SS energy: 12.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1838.727160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.727160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.440960 (E_RNA) where: Base-Base interactions energy: -1263.649 where: short stacking energy: -523.681 Base-Backbone interact. energy: 1.201 local terms energy: -588.993286 where: bonds (distance) C4'-P energy: -118.408 bonds (distance) P-C4' energy: -135.672 flat angles C4'-P-C4' energy: -111.481 flat angles P-C4'-P energy: -90.468 tors. eta vs tors. theta energy: -132.964 Dist. restrs. and SS energy: 12.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1764.723407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.723407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.276820 (E_RNA) where: Base-Base interactions energy: -1208.067 where: short stacking energy: -451.582 Base-Backbone interact. energy: -0.885 local terms energy: -570.324801 where: bonds (distance) C4'-P energy: -141.849 bonds (distance) P-C4' energy: -95.088 flat angles C4'-P-C4' energy: -140.758 flat angles P-C4'-P energy: -80.296 tors. eta vs tors. theta energy: -112.334 Dist. restrs. and SS energy: 14.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1659.662243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.662243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.515719 (E_RNA) where: Base-Base interactions energy: -1153.841 where: short stacking energy: -463.948 Base-Backbone interact. energy: -0.460 local terms energy: -525.214564 where: bonds (distance) C4'-P energy: -102.233 bonds (distance) P-C4' energy: -125.101 flat angles C4'-P-C4' energy: -126.059 flat angles P-C4'-P energy: -81.828 tors. eta vs tors. theta energy: -89.994 Dist. restrs. and SS energy: 19.853 (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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2761.209921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.209921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.497004 (E_RNA) where: Base-Base interactions energy: -1913.436 where: short stacking energy: -824.302 Base-Backbone interact. energy: -3.822 local terms energy: -846.239520 where: bonds (distance) C4'-P energy: -162.370 bonds (distance) P-C4' energy: -151.987 flat angles C4'-P-C4' energy: -177.256 flat angles P-C4'-P energy: -122.132 tors. eta vs tors. theta energy: -232.494 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2692.540534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.540534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.959635 (E_RNA) where: Base-Base interactions energy: -1867.445 where: short stacking energy: -795.119 Base-Backbone interact. energy: -1.161 local terms energy: -825.353823 where: bonds (distance) C4'-P energy: -147.268 bonds (distance) P-C4' energy: -153.646 flat angles C4'-P-C4' energy: -182.430 flat angles P-C4'-P energy: -112.711 tors. eta vs tors. theta energy: -229.300 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2599.129005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.129005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.579425 (E_RNA) where: Base-Base interactions energy: -1820.227 where: short stacking energy: -735.195 Base-Backbone interact. energy: -3.773 local terms energy: -779.579673 where: bonds (distance) C4'-P energy: -148.246 bonds (distance) P-C4' energy: -148.360 flat angles C4'-P-C4' energy: -172.706 flat angles P-C4'-P energy: -98.879 tors. eta vs tors. theta energy: -211.388 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2469.867912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.867912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.541364 (E_RNA) where: Base-Base interactions energy: -1712.023 where: short stacking energy: -718.631 Base-Backbone interact. energy: -1.707 local terms energy: -770.810669 where: bonds (distance) C4'-P energy: -139.864 bonds (distance) P-C4' energy: -129.966 flat angles C4'-P-C4' energy: -171.863 flat angles P-C4'-P energy: -103.676 tors. eta vs tors. theta energy: -225.442 Dist. restrs. and SS energy: 14.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2292.375988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.375988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.157038 (E_RNA) where: Base-Base interactions energy: -1534.257 where: short stacking energy: -632.031 Base-Backbone interact. energy: 0.620 local terms energy: -762.519459 where: bonds (distance) C4'-P energy: -134.743 bonds (distance) P-C4' energy: -169.065 flat angles C4'-P-C4' energy: -174.024 flat angles P-C4'-P energy: -100.353 tors. eta vs tors. theta energy: -184.336 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -2140.128187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.128187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.496093 (E_RNA) where: Base-Base interactions energy: -1480.610 where: short stacking energy: -603.129 Base-Backbone interact. energy: -2.984 local terms energy: -661.902016 where: bonds (distance) C4'-P energy: -130.932 bonds (distance) P-C4' energy: -140.087 flat angles C4'-P-C4' energy: -128.292 flat angles P-C4'-P energy: -102.109 tors. eta vs tors. theta energy: -160.482 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -2018.574812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.574812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.552940 (E_RNA) where: Base-Base interactions energy: -1374.698 where: short stacking energy: -576.988 Base-Backbone interact. energy: -3.314 local terms energy: -654.540524 where: bonds (distance) C4'-P energy: -126.149 bonds (distance) P-C4' energy: -130.671 flat angles C4'-P-C4' energy: -154.213 flat angles P-C4'-P energy: -85.184 tors. eta vs tors. theta energy: -158.323 Dist. restrs. and SS energy: 13.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1885.177587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.177587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.475746 (E_RNA) where: Base-Base interactions energy: -1282.257 where: short stacking energy: -517.610 Base-Backbone interact. energy: 0.099 local terms energy: -610.317842 where: bonds (distance) C4'-P energy: -109.909 bonds (distance) P-C4' energy: -140.846 flat angles C4'-P-C4' energy: -127.642 flat angles P-C4'-P energy: -104.181 tors. eta vs tors. theta energy: -127.740 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1825.543734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.543734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.614955 (E_RNA) where: Base-Base interactions energy: -1234.288 where: short stacking energy: -494.276 Base-Backbone interact. energy: -2.234 local terms energy: -597.092284 where: bonds (distance) C4'-P energy: -108.554 bonds (distance) P-C4' energy: -136.787 flat angles C4'-P-C4' energy: -149.903 flat angles P-C4'-P energy: -91.928 tors. eta vs tors. theta energy: -109.920 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1699.265701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.265701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.591779 (E_RNA) where: Base-Base interactions energy: -1142.996 where: short stacking energy: -472.126 Base-Backbone interact. energy: -3.765 local terms energy: -571.830846 where: bonds (distance) C4'-P energy: -123.121 bonds (distance) P-C4' energy: -151.611 flat angles C4'-P-C4' energy: -123.906 flat angles P-C4'-P energy: -78.651 tors. eta vs tors. theta energy: -94.542 Dist. restrs. and SS energy: 19.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2674.827031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.827031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.731403 (E_RNA) where: Base-Base interactions energy: -1822.147 where: short stacking energy: -775.032 Base-Backbone interact. energy: -6.082 local terms energy: -848.502297 where: bonds (distance) C4'-P energy: -161.806 bonds (distance) P-C4' energy: -168.888 flat angles C4'-P-C4' energy: -180.379 flat angles P-C4'-P energy: -111.654 tors. eta vs tors. theta energy: -225.775 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: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2696.307149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.307149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.197517 (E_RNA) where: Base-Base interactions energy: -1848.607 where: short stacking energy: -766.691 Base-Backbone interact. energy: -0.019 local terms energy: -851.571660 where: bonds (distance) C4'-P energy: -155.048 bonds (distance) P-C4' energy: -158.969 flat angles C4'-P-C4' energy: -177.205 flat angles P-C4'-P energy: -124.351 tors. eta vs tors. theta energy: -235.999 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2598.667980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.667980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.861100 (E_RNA) where: Base-Base interactions energy: -1825.960 where: short stacking energy: -720.203 Base-Backbone interact. energy: -2.065 local terms energy: -774.836785 where: bonds (distance) C4'-P energy: -149.114 bonds (distance) P-C4' energy: -148.509 flat angles C4'-P-C4' energy: -171.285 flat angles P-C4'-P energy: -107.971 tors. eta vs tors. theta energy: -197.957 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: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2457.741868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.741868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.599851 (E_RNA) where: Base-Base interactions energy: -1706.367 where: short stacking energy: -723.167 Base-Backbone interact. energy: 1.657 local terms energy: -765.889719 where: bonds (distance) C4'-P energy: -143.983 bonds (distance) P-C4' energy: -130.046 flat angles C4'-P-C4' energy: -165.561 flat angles P-C4'-P energy: -110.713 tors. eta vs tors. theta energy: -215.587 Dist. restrs. and SS energy: 12.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2359.173061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.173061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.379555 (E_RNA) where: Base-Base interactions energy: -1633.081 where: short stacking energy: -670.127 Base-Backbone interact. energy: -0.003 local terms energy: -728.295179 where: bonds (distance) C4'-P energy: -126.494 bonds (distance) P-C4' energy: -151.639 flat angles C4'-P-C4' energy: -156.592 flat angles P-C4'-P energy: -113.015 tors. eta vs tors. theta energy: -180.556 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: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -2210.292844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.292844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.488132 (E_RNA) where: Base-Base interactions energy: -1517.446 where: short stacking energy: -635.600 Base-Backbone interact. energy: 4.944 local terms energy: -701.986389 where: bonds (distance) C4'-P energy: -140.958 bonds (distance) P-C4' energy: -131.273 flat angles C4'-P-C4' energy: -163.732 flat angles P-C4'-P energy: -102.115 tors. eta vs tors. theta energy: -163.909 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -2091.869393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.869393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.950635 (E_RNA) where: Base-Base interactions energy: -1475.536 where: short stacking energy: -596.568 Base-Backbone interact. energy: -3.444 local terms energy: -624.970254 where: bonds (distance) C4'-P energy: -121.898 bonds (distance) P-C4' energy: -129.069 flat angles C4'-P-C4' energy: -143.477 flat angles P-C4'-P energy: -79.018 tors. eta vs tors. theta energy: -151.508 Dist. restrs. and SS energy: 12.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1909.657732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.657732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.025292 (E_RNA) where: Base-Base interactions energy: -1340.740 where: short stacking energy: -520.274 Base-Backbone interact. energy: 0.512 local terms energy: -580.797355 where: bonds (distance) C4'-P energy: -106.617 bonds (distance) P-C4' energy: -128.217 flat angles C4'-P-C4' energy: -139.602 flat angles P-C4'-P energy: -77.481 tors. eta vs tors. theta energy: -128.880 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: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1747.593185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.593185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.918401 (E_RNA) where: Base-Base interactions energy: -1219.494 where: short stacking energy: -484.151 Base-Backbone interact. energy: -1.354 local terms energy: -548.069837 where: bonds (distance) C4'-P energy: -124.649 bonds (distance) P-C4' energy: -117.876 flat angles C4'-P-C4' energy: -132.543 flat angles P-C4'-P energy: -72.334 tors. eta vs tors. theta energy: -100.668 Dist. restrs. and SS energy: 21.325 (S_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: 161 Temperature: 1.350000 Total energy: -1674.702831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.702831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.887495 (E_RNA) where: Base-Base interactions energy: -1126.815 where: short stacking energy: -446.349 Base-Backbone interact. energy: 1.492 local terms energy: -567.564116 where: bonds (distance) C4'-P energy: -126.706 bonds (distance) P-C4' energy: -111.231 flat angles C4'-P-C4' energy: -122.571 flat angles P-C4'-P energy: -91.302 tors. eta vs tors. theta energy: -115.755 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2780.997577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.997577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.820640 (E_RNA) where: Base-Base interactions energy: -1931.297 where: short stacking energy: -820.102 Base-Backbone interact. energy: -0.527 local terms energy: -851.997524 where: bonds (distance) C4'-P energy: -139.177 bonds (distance) P-C4' energy: -159.699 flat angles C4'-P-C4' energy: -189.941 flat angles P-C4'-P energy: -120.032 tors. eta vs tors. theta energy: -243.149 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2660.456923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.456923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.763530 (E_RNA) where: Base-Base interactions energy: -1842.501 where: short stacking energy: -761.482 Base-Backbone interact. energy: -5.404 local terms energy: -814.858470 where: bonds (distance) C4'-P energy: -151.100 bonds (distance) P-C4' energy: -149.109 flat angles C4'-P-C4' energy: -173.776 flat angles P-C4'-P energy: -105.021 tors. eta vs tors. theta energy: -235.853 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2599.421209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.421209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.479364 (E_RNA) where: Base-Base interactions energy: -1803.108 where: short stacking energy: -746.080 Base-Backbone interact. energy: -2.390 local terms energy: -796.981031 where: bonds (distance) C4'-P energy: -150.351 bonds (distance) P-C4' energy: -160.466 flat angles C4'-P-C4' energy: -170.653 flat angles P-C4'-P energy: -110.409 tors. eta vs tors. theta energy: -205.103 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2454.434255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.434255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.770862 (E_RNA) where: Base-Base interactions energy: -1682.332 where: short stacking energy: -715.547 Base-Backbone interact. energy: -3.694 local terms energy: -783.745128 where: bonds (distance) C4'-P energy: -146.403 bonds (distance) P-C4' energy: -134.739 flat angles C4'-P-C4' energy: -162.241 flat angles P-C4'-P energy: -120.279 tors. eta vs tors. theta energy: -220.083 Dist. restrs. and SS energy: 15.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -2342.192826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.192826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.155114 (E_RNA) where: Base-Base interactions energy: -1610.572 where: short stacking energy: -647.833 Base-Backbone interact. energy: -3.825 local terms energy: -730.758539 where: bonds (distance) C4'-P energy: -144.352 bonds (distance) P-C4' energy: -138.444 flat angles C4'-P-C4' energy: -156.438 flat angles P-C4'-P energy: -99.561 tors. eta vs tors. theta energy: -191.964 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: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -2196.035254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.035254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.182264 (E_RNA) where: Base-Base interactions energy: -1471.750 where: short stacking energy: -604.846 Base-Backbone interact. energy: 2.198 local terms energy: -732.629950 where: bonds (distance) C4'-P energy: -132.813 bonds (distance) P-C4' energy: -157.368 flat angles C4'-P-C4' energy: -161.595 flat angles P-C4'-P energy: -99.036 tors. eta vs tors. theta energy: -181.819 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -2092.160985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.160985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.368650 (E_RNA) where: Base-Base interactions energy: -1427.678 where: short stacking energy: -604.948 Base-Backbone interact. energy: -0.991 local terms energy: -679.700232 where: bonds (distance) C4'-P energy: -113.913 bonds (distance) P-C4' energy: -164.437 flat angles C4'-P-C4' energy: -142.557 flat angles P-C4'-P energy: -95.646 tors. eta vs tors. theta energy: -163.147 Dist. restrs. and SS energy: 16.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1847.647840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.647840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.273409 (E_RNA) where: Base-Base interactions energy: -1277.101 where: short stacking energy: -512.819 Base-Backbone interact. energy: 3.493 local terms energy: -585.665284 where: bonds (distance) C4'-P energy: -122.789 bonds (distance) P-C4' energy: -143.896 flat angles C4'-P-C4' energy: -132.572 flat angles P-C4'-P energy: -74.605 tors. eta vs tors. theta energy: -111.804 Dist. restrs. and SS energy: 11.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1779.711028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.711028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.963027 (E_RNA) where: Base-Base interactions energy: -1209.672 where: short stacking energy: -485.490 Base-Backbone interact. energy: 4.804 local terms energy: -589.095452 where: bonds (distance) C4'-P energy: -118.418 bonds (distance) P-C4' energy: -137.654 flat angles C4'-P-C4' energy: -151.761 flat angles P-C4'-P energy: -74.321 tors. eta vs tors. theta energy: -106.940 Dist. restrs. and SS energy: 14.252 (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: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1646.114779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.114779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.683625 (E_RNA) where: Base-Base interactions energy: -1105.259 where: short stacking energy: -435.297 Base-Backbone interact. energy: 1.126 local terms energy: -556.549994 where: bonds (distance) C4'-P energy: -126.903 bonds (distance) P-C4' energy: -120.012 flat angles C4'-P-C4' energy: -132.049 flat angles P-C4'-P energy: -82.028 tors. eta vs tors. theta energy: -95.558 Dist. restrs. and SS energy: 14.569 (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: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2777.971431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.971431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.987822 (E_RNA) where: Base-Base interactions energy: -1952.146 where: short stacking energy: -822.992 Base-Backbone interact. energy: 0.854 local terms energy: -829.695808 where: bonds (distance) C4'-P energy: -142.094 bonds (distance) P-C4' energy: -154.582 flat angles C4'-P-C4' energy: -179.421 flat angles P-C4'-P energy: -117.151 tors. eta vs tors. theta energy: -236.448 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2676.005588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.005588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.959088 (E_RNA) where: Base-Base interactions energy: -1825.413 where: short stacking energy: -788.907 Base-Backbone interact. energy: -2.991 local terms energy: -849.555297 where: bonds (distance) C4'-P energy: -166.816 bonds (distance) P-C4' energy: -162.431 flat angles C4'-P-C4' energy: -175.595 flat angles P-C4'-P energy: -111.148 tors. eta vs tors. theta energy: -233.565 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2616.708265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.708265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.109377 (E_RNA) where: Base-Base interactions energy: -1804.899 where: short stacking energy: -737.557 Base-Backbone interact. energy: 0.823 local terms energy: -815.033391 where: bonds (distance) C4'-P energy: -150.628 bonds (distance) P-C4' energy: -152.852 flat angles C4'-P-C4' energy: -171.802 flat angles P-C4'-P energy: -122.052 tors. eta vs tors. theta energy: -217.699 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: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2479.912828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.912828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.797255 (E_RNA) where: Base-Base interactions energy: -1706.156 where: short stacking energy: -724.284 Base-Backbone interact. energy: -3.970 local terms energy: -783.671299 where: bonds (distance) C4'-P energy: -145.616 bonds (distance) P-C4' energy: -158.582 flat angles C4'-P-C4' energy: -161.596 flat angles P-C4'-P energy: -100.770 tors. eta vs tors. theta energy: -217.108 Dist. restrs. and SS energy: 13.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2341.581911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.581911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.131215 (E_RNA) where: Base-Base interactions energy: -1606.823 where: short stacking energy: -662.729 Base-Backbone interact. energy: -0.741 local terms energy: -740.567656 where: bonds (distance) C4'-P energy: -144.404 bonds (distance) P-C4' energy: -135.309 flat angles C4'-P-C4' energy: -157.837 flat angles P-C4'-P energy: -105.683 tors. eta vs tors. theta energy: -197.334 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -2208.374595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.374595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.593256 (E_RNA) where: Base-Base interactions energy: -1484.964 where: short stacking energy: -631.433 Base-Backbone interact. energy: -1.472 local terms energy: -728.156423 where: bonds (distance) C4'-P energy: -145.541 bonds (distance) P-C4' energy: -158.853 flat angles C4'-P-C4' energy: -164.079 flat angles P-C4'-P energy: -76.328 tors. eta vs tors. theta energy: -183.355 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -2185.590416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.590416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.030522 (E_RNA) where: Base-Base interactions energy: -1503.228 where: short stacking energy: -645.185 Base-Backbone interact. energy: -1.936 local terms energy: -689.866043 where: bonds (distance) C4'-P energy: -144.899 bonds (distance) P-C4' energy: -134.877 flat angles C4'-P-C4' energy: -140.717 flat angles P-C4'-P energy: -89.462 tors. eta vs tors. theta energy: -179.910 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1885.472775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.472775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.008415 (E_RNA) where: Base-Base interactions energy: -1311.856 where: short stacking energy: -550.132 Base-Backbone interact. energy: -0.551 local terms energy: -580.601233 where: bonds (distance) C4'-P energy: -118.307 bonds (distance) P-C4' energy: -115.805 flat angles C4'-P-C4' energy: -123.206 flat angles P-C4'-P energy: -90.111 tors. eta vs tors. theta energy: -133.171 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1810.927310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.927310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.928769 (E_RNA) where: Base-Base interactions energy: -1236.220 where: short stacking energy: -514.582 Base-Backbone interact. energy: -4.188 local terms energy: -583.520766 where: bonds (distance) C4'-P energy: -126.006 bonds (distance) P-C4' energy: -112.458 flat angles C4'-P-C4' energy: -157.464 flat angles P-C4'-P energy: -69.274 tors. eta vs tors. theta energy: -118.320 Dist. restrs. and SS energy: 13.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1626.415965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.415965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.252274 (E_RNA) where: Base-Base interactions energy: -1111.149 where: short stacking energy: -439.680 Base-Backbone interact. energy: 4.711 local terms energy: -536.813973 where: bonds (distance) C4'-P energy: -117.136 bonds (distance) P-C4' energy: -115.999 flat angles C4'-P-C4' energy: -107.536 flat angles P-C4'-P energy: -89.112 tors. eta vs tors. theta energy: -107.030 Dist. restrs. and SS energy: 16.836 (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: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2758.603926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.603926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.281049 (E_RNA) where: Base-Base interactions energy: -1917.758 where: short stacking energy: -799.134 Base-Backbone interact. energy: -0.560 local terms energy: -842.963167 where: bonds (distance) C4'-P energy: -144.995 bonds (distance) P-C4' energy: -156.509 flat angles C4'-P-C4' energy: -179.088 flat angles P-C4'-P energy: -123.488 tors. eta vs tors. theta energy: -238.884 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: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2669.527543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.527543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.549488 (E_RNA) where: Base-Base interactions energy: -1863.572 where: short stacking energy: -803.951 Base-Backbone interact. energy: -2.231 local terms energy: -804.745920 where: bonds (distance) C4'-P energy: -142.556 bonds (distance) P-C4' energy: -134.075 flat angles C4'-P-C4' energy: -171.846 flat angles P-C4'-P energy: -115.566 tors. eta vs tors. theta energy: -240.704 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2583.618033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.618033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.408576 (E_RNA) where: Base-Base interactions energy: -1776.904 where: short stacking energy: -716.121 Base-Backbone interact. energy: -1.589 local terms energy: -807.915820 where: bonds (distance) C4'-P energy: -160.936 bonds (distance) P-C4' energy: -159.333 flat angles C4'-P-C4' energy: -169.110 flat angles P-C4'-P energy: -105.307 tors. eta vs tors. theta energy: -213.230 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2429.981522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.981522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.232026 (E_RNA) where: Base-Base interactions energy: -1694.884 where: short stacking energy: -717.700 Base-Backbone interact. energy: -2.416 local terms energy: -746.932419 where: bonds (distance) C4'-P energy: -146.184 bonds (distance) P-C4' energy: -128.679 flat angles C4'-P-C4' energy: -161.970 flat angles P-C4'-P energy: -105.620 tors. eta vs tors. theta energy: -204.479 Dist. restrs. and SS energy: 14.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2345.884829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.884829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.803029 (E_RNA) where: Base-Base interactions energy: -1659.846 where: short stacking energy: -700.264 Base-Backbone interact. energy: -1.145 local terms energy: -688.811367 where: bonds (distance) C4'-P energy: -125.370 bonds (distance) P-C4' energy: -127.983 flat angles C4'-P-C4' energy: -141.575 flat angles P-C4'-P energy: -90.163 tors. eta vs tors. theta energy: -203.720 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -2136.968971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.968971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.159126 (E_RNA) where: Base-Base interactions energy: -1482.300 where: short stacking energy: -616.781 Base-Backbone interact. energy: 1.131 local terms energy: -659.989595 where: bonds (distance) C4'-P energy: -126.813 bonds (distance) P-C4' energy: -115.013 flat angles C4'-P-C4' energy: -156.509 flat angles P-C4'-P energy: -83.790 tors. eta vs tors. theta energy: -177.865 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -2110.715163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.715163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.622299 (E_RNA) where: Base-Base interactions energy: -1435.102 where: short stacking energy: -597.194 Base-Backbone interact. energy: -2.249 local terms energy: -681.271775 where: bonds (distance) C4'-P energy: -141.356 bonds (distance) P-C4' energy: -133.585 flat angles C4'-P-C4' energy: -153.817 flat angles P-C4'-P energy: -86.244 tors. eta vs tors. theta energy: -166.269 Dist. restrs. and SS energy: 7.907 (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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1918.558343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.558343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.238415 (E_RNA) where: Base-Base interactions energy: -1311.316 where: short stacking energy: -522.904 Base-Backbone interact. energy: -0.316 local terms energy: -615.606630 where: bonds (distance) C4'-P energy: -122.096 bonds (distance) P-C4' energy: -136.968 flat angles C4'-P-C4' energy: -133.851 flat angles P-C4'-P energy: -99.715 tors. eta vs tors. theta energy: -122.976 Dist. restrs. and SS energy: 8.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1778.941444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.941444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.368802 (E_RNA) where: Base-Base interactions energy: -1200.054 where: short stacking energy: -484.233 Base-Backbone interact. energy: -1.022 local terms energy: -590.292187 where: bonds (distance) C4'-P energy: -128.236 bonds (distance) P-C4' energy: -115.342 flat angles C4'-P-C4' energy: -144.779 flat angles P-C4'-P energy: -88.981 tors. eta vs tors. theta energy: -112.953 Dist. restrs. and SS energy: 12.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1645.519948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.519948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.929858 (E_RNA) where: Base-Base interactions energy: -1120.218 where: short stacking energy: -461.644 Base-Backbone interact. energy: 1.764 local terms energy: -554.475711 where: bonds (distance) C4'-P energy: -111.829 bonds (distance) P-C4' energy: -126.579 flat angles C4'-P-C4' energy: -130.836 flat angles P-C4'-P energy: -76.270 tors. eta vs tors. theta energy: -108.961 Dist. restrs. and SS energy: 27.410 (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: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2771.455518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.455518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.749799 (E_RNA) where: Base-Base interactions energy: -1902.569 where: short stacking energy: -796.765 Base-Backbone interact. energy: -1.381 local terms energy: -870.799743 where: bonds (distance) C4'-P energy: -166.917 bonds (distance) P-C4' energy: -151.428 flat angles C4'-P-C4' energy: -182.764 flat angles P-C4'-P energy: -134.617 tors. eta vs tors. theta energy: -235.074 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: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2660.014326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.014326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.919773 (E_RNA) where: Base-Base interactions energy: -1834.128 where: short stacking energy: -794.580 Base-Backbone interact. energy: 1.418 local terms energy: -829.209609 where: bonds (distance) C4'-P energy: -138.821 bonds (distance) P-C4' energy: -147.163 flat angles C4'-P-C4' energy: -168.905 flat angles P-C4'-P energy: -130.314 tors. eta vs tors. theta energy: -244.006 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: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2563.707533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.707533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.245023 (E_RNA) where: Base-Base interactions energy: -1762.088 where: short stacking energy: -737.163 Base-Backbone interact. energy: -0.728 local terms energy: -805.428812 where: bonds (distance) C4'-P energy: -154.928 bonds (distance) P-C4' energy: -153.211 flat angles C4'-P-C4' energy: -162.285 flat angles P-C4'-P energy: -126.263 tors. eta vs tors. theta energy: -208.742 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2417.104791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.104791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.132316 (E_RNA) where: Base-Base interactions energy: -1685.967 where: short stacking energy: -702.442 Base-Backbone interact. energy: -4.448 local terms energy: -739.716912 where: bonds (distance) C4'-P energy: -132.033 bonds (distance) P-C4' energy: -132.759 flat angles C4'-P-C4' energy: -168.767 flat angles P-C4'-P energy: -86.256 tors. eta vs tors. theta energy: -219.902 Dist. restrs. and SS energy: 13.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2333.587931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.587931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.070116 (E_RNA) where: Base-Base interactions energy: -1608.012 where: short stacking energy: -666.855 Base-Backbone interact. energy: -1.782 local terms energy: -727.276590 where: bonds (distance) C4'-P energy: -131.705 bonds (distance) P-C4' energy: -132.129 flat angles C4'-P-C4' energy: -172.936 flat angles P-C4'-P energy: -91.622 tors. eta vs tors. theta energy: -198.885 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -2114.436642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.436642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.863760 (E_RNA) where: Base-Base interactions energy: -1451.554 where: short stacking energy: -602.782 Base-Backbone interact. energy: 2.075 local terms energy: -672.384590 where: bonds (distance) C4'-P energy: -125.922 bonds (distance) P-C4' energy: -132.594 flat angles C4'-P-C4' energy: -148.098 flat angles P-C4'-P energy: -95.937 tors. eta vs tors. theta energy: -169.833 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -2089.017733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.017733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.937851 (E_RNA) where: Base-Base interactions energy: -1413.848 where: short stacking energy: -585.643 Base-Backbone interact. energy: -3.412 local terms energy: -680.677512 where: bonds (distance) C4'-P energy: -111.116 bonds (distance) P-C4' energy: -156.049 flat angles C4'-P-C4' energy: -155.524 flat angles P-C4'-P energy: -85.690 tors. eta vs tors. theta energy: -172.298 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1821.891651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.891651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.445819 (E_RNA) where: Base-Base interactions energy: -1224.954 where: short stacking energy: -531.225 Base-Backbone interact. energy: 5.135 local terms energy: -614.627687 where: bonds (distance) C4'-P energy: -129.724 bonds (distance) P-C4' energy: -140.358 flat angles C4'-P-C4' energy: -126.993 flat angles P-C4'-P energy: -84.637 tors. eta vs tors. theta energy: -132.915 Dist. restrs. and SS energy: 12.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1785.201714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.201714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.384634 (E_RNA) where: Base-Base interactions energy: -1213.656 where: short stacking energy: -481.121 Base-Backbone interact. energy: -1.053 local terms energy: -583.675578 where: bonds (distance) C4'-P energy: -131.281 bonds (distance) P-C4' energy: -125.006 flat angles C4'-P-C4' energy: -126.569 flat angles P-C4'-P energy: -77.805 tors. eta vs tors. theta energy: -123.015 Dist. restrs. and SS energy: 13.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1703.677750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.677750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.927285 (E_RNA) where: Base-Base interactions energy: -1154.707 where: short stacking energy: -461.686 Base-Backbone interact. energy: -4.710 local terms energy: -561.509968 where: bonds (distance) C4'-P energy: -111.447 bonds (distance) P-C4' energy: -137.150 flat angles C4'-P-C4' energy: -111.665 flat angles P-C4'-P energy: -80.255 tors. eta vs tors. theta energy: -120.993 Dist. restrs. and SS energy: 17.250 (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: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2769.266622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.266622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.193097 (E_RNA) where: Base-Base interactions energy: -1899.190 where: short stacking energy: -807.007 Base-Backbone interact. energy: -0.695 local terms energy: -873.307923 where: bonds (distance) C4'-P energy: -160.043 bonds (distance) P-C4' energy: -165.488 flat angles C4'-P-C4' energy: -198.528 flat angles P-C4'-P energy: -112.521 tors. eta vs tors. theta energy: -236.729 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2654.239096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.239096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.071459 (E_RNA) where: Base-Base interactions energy: -1812.175 where: short stacking energy: -786.798 Base-Backbone interact. energy: -2.447 local terms energy: -841.450093 where: bonds (distance) C4'-P energy: -150.461 bonds (distance) P-C4' energy: -159.880 flat angles C4'-P-C4' energy: -174.963 flat angles P-C4'-P energy: -117.417 tors. eta vs tors. theta energy: -238.729 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: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2574.324852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.324852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.010455 (E_RNA) where: Base-Base interactions energy: -1775.845 where: short stacking energy: -725.969 Base-Backbone interact. energy: -3.833 local terms energy: -799.332350 where: bonds (distance) C4'-P energy: -146.133 bonds (distance) P-C4' energy: -141.359 flat angles C4'-P-C4' energy: -176.742 flat angles P-C4'-P energy: -121.189 tors. eta vs tors. theta energy: -213.910 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2390.132865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.132865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.159748 (E_RNA) where: Base-Base interactions energy: -1633.948 where: short stacking energy: -660.142 Base-Backbone interact. energy: -1.998 local terms energy: -769.213328 where: bonds (distance) C4'-P energy: -139.578 bonds (distance) P-C4' energy: -152.340 flat angles C4'-P-C4' energy: -165.103 flat angles P-C4'-P energy: -114.015 tors. eta vs tors. theta energy: -198.178 Dist. restrs. and SS energy: 15.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -2345.381410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.381410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.111496 (E_RNA) where: Base-Base interactions energy: -1592.437 where: short stacking energy: -693.504 Base-Backbone interact. energy: -4.100 local terms energy: -753.574772 where: bonds (distance) C4'-P energy: -140.762 bonds (distance) P-C4' energy: -140.458 flat angles C4'-P-C4' energy: -159.977 flat angles P-C4'-P energy: -112.487 tors. eta vs tors. theta energy: -199.891 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -2176.738741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.738741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.843742 (E_RNA) where: Base-Base interactions energy: -1495.287 where: short stacking energy: -590.713 Base-Backbone interact. energy: -3.322 local terms energy: -687.234717 where: bonds (distance) C4'-P energy: -117.900 bonds (distance) P-C4' energy: -146.154 flat angles C4'-P-C4' energy: -150.987 flat angles P-C4'-P energy: -100.890 tors. eta vs tors. theta energy: -171.304 Dist. restrs. and SS energy: 9.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -2077.088140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.088140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.948719 (E_RNA) where: Base-Base interactions energy: -1416.556 where: short stacking energy: -612.022 Base-Backbone interact. energy: 1.286 local terms energy: -668.678636 where: bonds (distance) C4'-P energy: -129.875 bonds (distance) P-C4' energy: -129.542 flat angles C4'-P-C4' energy: -156.617 flat angles P-C4'-P energy: -76.875 tors. eta vs tors. theta energy: -175.770 Dist. restrs. and SS energy: 6.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1871.562066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.562066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.250087 (E_RNA) where: Base-Base interactions energy: -1267.759 where: short stacking energy: -501.114 Base-Backbone interact. energy: -0.149 local terms energy: -615.342543 where: bonds (distance) C4'-P energy: -133.341 bonds (distance) P-C4' energy: -128.665 flat angles C4'-P-C4' energy: -154.057 flat angles P-C4'-P energy: -75.664 tors. eta vs tors. theta energy: -123.615 Dist. restrs. and SS energy: 11.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1732.549665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.549665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.986571 (E_RNA) where: Base-Base interactions energy: -1193.800 where: short stacking energy: -478.754 Base-Backbone interact. energy: -0.748 local terms energy: -562.438593 where: bonds (distance) C4'-P energy: -114.916 bonds (distance) P-C4' energy: -130.882 flat angles C4'-P-C4' energy: -137.592 flat angles P-C4'-P energy: -71.776 tors. eta vs tors. theta energy: -107.273 Dist. restrs. and SS energy: 24.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1730.157472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.157472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.992395 (E_RNA) where: Base-Base interactions energy: -1189.291 where: short stacking energy: -492.387 Base-Backbone interact. energy: -1.601 local terms energy: -557.100503 where: bonds (distance) C4'-P energy: -90.283 bonds (distance) P-C4' energy: -126.211 flat angles C4'-P-C4' energy: -131.201 flat angles P-C4'-P energy: -81.554 tors. eta vs tors. theta energy: -127.852 Dist. restrs. and SS energy: 17.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2760.222270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.222270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.393442 (E_RNA) where: Base-Base interactions energy: -1916.895 where: short stacking energy: -776.056 Base-Backbone interact. energy: -4.046 local terms energy: -841.452354 where: bonds (distance) C4'-P energy: -155.691 bonds (distance) P-C4' energy: -159.363 flat angles C4'-P-C4' energy: -189.815 flat angles P-C4'-P energy: -105.901 tors. eta vs tors. theta energy: -230.683 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: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2668.815662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.815662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.563401 (E_RNA) where: Base-Base interactions energy: -1846.109 where: short stacking energy: -791.749 Base-Backbone interact. energy: -2.461 local terms energy: -821.993434 where: bonds (distance) C4'-P energy: -138.095 bonds (distance) P-C4' energy: -144.758 flat angles C4'-P-C4' energy: -179.898 flat angles P-C4'-P energy: -126.259 tors. eta vs tors. theta energy: -232.984 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: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2570.736333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.736333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.632053 (E_RNA) where: Base-Base interactions energy: -1774.293 where: short stacking energy: -731.942 Base-Backbone interact. energy: -4.279 local terms energy: -795.060017 where: bonds (distance) C4'-P energy: -152.122 bonds (distance) P-C4' energy: -162.281 flat angles C4'-P-C4' energy: -165.897 flat angles P-C4'-P energy: -112.673 tors. eta vs tors. theta energy: -202.087 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2424.619698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.619698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.922290 (E_RNA) where: Base-Base interactions energy: -1665.368 where: short stacking energy: -720.126 Base-Backbone interact. energy: -6.721 local terms energy: -766.833402 where: bonds (distance) C4'-P energy: -143.543 bonds (distance) P-C4' energy: -141.524 flat angles C4'-P-C4' energy: -158.814 flat angles P-C4'-P energy: -114.521 tors. eta vs tors. theta energy: -208.432 Dist. restrs. and SS energy: 14.303 (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: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -2356.075626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.075626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.484896 (E_RNA) where: Base-Base interactions energy: -1595.901 where: short stacking energy: -654.944 Base-Backbone interact. energy: -5.142 local terms energy: -757.441929 where: bonds (distance) C4'-P energy: -132.045 bonds (distance) P-C4' energy: -152.080 flat angles C4'-P-C4' energy: -171.978 flat angles P-C4'-P energy: -109.069 tors. eta vs tors. theta energy: -192.269 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: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2179.541587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.541587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.198959 (E_RNA) where: Base-Base interactions energy: -1458.417 where: short stacking energy: -613.789 Base-Backbone interact. energy: -1.095 local terms energy: -729.687027 where: bonds (distance) C4'-P energy: -133.343 bonds (distance) P-C4' energy: -156.233 flat angles C4'-P-C4' energy: -161.495 flat angles P-C4'-P energy: -108.365 tors. eta vs tors. theta energy: -170.251 Dist. restrs. and SS energy: 9.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -2089.842773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.842773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.925379 (E_RNA) where: Base-Base interactions energy: -1404.282 where: short stacking energy: -573.410 Base-Backbone interact. energy: -1.136 local terms energy: -691.507776 where: bonds (distance) C4'-P energy: -143.995 bonds (distance) P-C4' energy: -130.895 flat angles C4'-P-C4' energy: -147.790 flat angles P-C4'-P energy: -93.557 tors. eta vs tors. theta energy: -175.271 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1943.188734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.188734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.719507 (E_RNA) where: Base-Base interactions energy: -1345.696 where: short stacking energy: -551.152 Base-Backbone interact. energy: 11.180 local terms energy: -616.203794 where: bonds (distance) C4'-P energy: -142.709 bonds (distance) P-C4' energy: -129.231 flat angles C4'-P-C4' energy: -143.959 flat angles P-C4'-P energy: -71.488 tors. eta vs tors. theta energy: -128.818 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1727.712548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.712548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.806005 (E_RNA) where: Base-Base interactions energy: -1205.100 where: short stacking energy: -478.711 Base-Backbone interact. energy: -4.572 local terms energy: -531.133811 where: bonds (distance) C4'-P energy: -108.873 bonds (distance) P-C4' energy: -101.565 flat angles C4'-P-C4' energy: -136.090 flat angles P-C4'-P energy: -89.261 tors. eta vs tors. theta energy: -95.345 Dist. restrs. and SS energy: 13.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1727.776691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.776691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.141575 (E_RNA) where: Base-Base interactions energy: -1192.666 where: short stacking energy: -497.181 Base-Backbone interact. energy: 0.133 local terms energy: -553.608548 where: bonds (distance) C4'-P energy: -118.850 bonds (distance) P-C4' energy: -112.846 flat angles C4'-P-C4' energy: -130.572 flat angles P-C4'-P energy: -82.362 tors. eta vs tors. theta energy: -108.978 Dist. restrs. and SS energy: 18.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2754.677781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.677781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.812683 (E_RNA) where: Base-Base interactions energy: -1907.574 where: short stacking energy: -790.368 Base-Backbone interact. energy: -3.105 local terms energy: -846.133887 where: bonds (distance) C4'-P energy: -162.111 bonds (distance) P-C4' energy: -162.076 flat angles C4'-P-C4' energy: -184.934 flat angles P-C4'-P energy: -105.674 tors. eta vs tors. theta energy: -231.339 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2663.535985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.535985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.527587 (E_RNA) where: Base-Base interactions energy: -1825.391 where: short stacking energy: -777.897 Base-Backbone interact. energy: -2.851 local terms energy: -838.285769 where: bonds (distance) C4'-P energy: -161.582 bonds (distance) P-C4' energy: -150.764 flat angles C4'-P-C4' energy: -169.200 flat angles P-C4'-P energy: -123.831 tors. eta vs tors. theta energy: -232.908 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: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2562.351589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.351589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.709588 (E_RNA) where: Base-Base interactions energy: -1783.145 where: short stacking energy: -724.407 Base-Backbone interact. energy: -1.103 local terms energy: -782.461430 where: bonds (distance) C4'-P energy: -144.247 bonds (distance) P-C4' energy: -142.450 flat angles C4'-P-C4' energy: -164.391 flat angles P-C4'-P energy: -122.755 tors. eta vs tors. theta energy: -208.619 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2474.046634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.046634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.281783 (E_RNA) where: Base-Base interactions energy: -1706.226 where: short stacking energy: -716.518 Base-Backbone interact. energy: -3.844 local terms energy: -773.211896 where: bonds (distance) C4'-P energy: -148.610 bonds (distance) P-C4' energy: -137.275 flat angles C4'-P-C4' energy: -165.698 flat angles P-C4'-P energy: -116.635 tors. eta vs tors. theta energy: -204.993 Dist. restrs. and SS energy: 9.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2355.160381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.160381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.128942 (E_RNA) where: Base-Base interactions energy: -1641.978 where: short stacking energy: -731.786 Base-Backbone interact. energy: 0.062 local terms energy: -716.212966 where: bonds (distance) C4'-P energy: -120.406 bonds (distance) P-C4' energy: -132.578 flat angles C4'-P-C4' energy: -158.250 flat angles P-C4'-P energy: -89.331 tors. eta vs tors. theta energy: -215.648 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -2180.793449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.793449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.045216 (E_RNA) where: Base-Base interactions energy: -1469.323 where: short stacking energy: -631.985 Base-Backbone interact. energy: 2.102 local terms energy: -721.825028 where: bonds (distance) C4'-P energy: -142.089 bonds (distance) P-C4' energy: -150.476 flat angles C4'-P-C4' energy: -146.109 flat angles P-C4'-P energy: -93.099 tors. eta vs tors. theta energy: -190.052 Dist. restrs. and SS energy: 8.252 (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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -2122.736397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.736397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.403045 (E_RNA) where: Base-Base interactions energy: -1451.151 where: short stacking energy: -613.135 Base-Backbone interact. energy: -1.263 local terms energy: -677.988576 where: bonds (distance) C4'-P energy: -110.542 bonds (distance) P-C4' energy: -131.789 flat angles C4'-P-C4' energy: -153.183 flat angles P-C4'-P energy: -99.487 tors. eta vs tors. theta energy: -182.988 Dist. restrs. and SS energy: 7.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1917.838281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.838281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.140773 (E_RNA) where: Base-Base interactions energy: -1337.800 where: short stacking energy: -559.310 Base-Backbone interact. energy: 2.923 local terms energy: -598.262929 where: bonds (distance) C4'-P energy: -115.003 bonds (distance) P-C4' energy: -113.669 flat angles C4'-P-C4' energy: -149.348 flat angles P-C4'-P energy: -76.997 tors. eta vs tors. theta energy: -143.246 Dist. restrs. and SS energy: 15.302 (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: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1767.097814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.097814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.516150 (E_RNA) where: Base-Base interactions energy: -1196.579 where: short stacking energy: -494.591 Base-Backbone interact. energy: -2.219 local terms energy: -584.717278 where: bonds (distance) C4'-P energy: -117.646 bonds (distance) P-C4' energy: -132.846 flat angles C4'-P-C4' energy: -129.637 flat angles P-C4'-P energy: -87.432 tors. eta vs tors. theta energy: -117.157 Dist. restrs. and SS energy: 16.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1683.465256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.465256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.706232 (E_RNA) where: Base-Base interactions energy: -1141.555 where: short stacking energy: -459.707 Base-Backbone interact. energy: -1.339 local terms energy: -552.813020 where: bonds (distance) C4'-P energy: -121.416 bonds (distance) P-C4' energy: -103.643 flat angles C4'-P-C4' energy: -121.314 flat angles P-C4'-P energy: -84.202 tors. eta vs tors. theta energy: -122.237 Dist. restrs. and SS energy: 12.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2728.786404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.786404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.574907 (E_RNA) where: Base-Base interactions energy: -1870.109 where: short stacking energy: -806.038 Base-Backbone interact. energy: -4.293 local terms energy: -856.172629 where: bonds (distance) C4'-P energy: -148.864 bonds (distance) P-C4' energy: -164.023 flat angles C4'-P-C4' energy: -176.089 flat angles P-C4'-P energy: -128.222 tors. eta vs tors. theta energy: -238.975 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: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2692.200324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.200324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.244349 (E_RNA) where: Base-Base interactions energy: -1853.220 where: short stacking energy: -791.902 Base-Backbone interact. energy: -0.910 local terms energy: -840.115147 where: bonds (distance) C4'-P energy: -145.828 bonds (distance) P-C4' energy: -166.997 flat angles C4'-P-C4' energy: -176.208 flat angles P-C4'-P energy: -123.920 tors. eta vs tors. theta energy: -227.162 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2534.058000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.058000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.543772 (E_RNA) where: Base-Base interactions energy: -1751.469 where: short stacking energy: -728.413 Base-Backbone interact. energy: -5.075 local terms energy: -782.000687 where: bonds (distance) C4'-P energy: -142.335 bonds (distance) P-C4' energy: -149.106 flat angles C4'-P-C4' energy: -173.415 flat angles P-C4'-P energy: -113.451 tors. eta vs tors. theta energy: -203.694 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2478.516438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.516438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.985708 (E_RNA) where: Base-Base interactions energy: -1710.312 where: short stacking energy: -709.264 Base-Backbone interact. energy: 2.574 local terms energy: -781.247981 where: bonds (distance) C4'-P energy: -146.998 bonds (distance) P-C4' energy: -147.924 flat angles C4'-P-C4' energy: -169.428 flat angles P-C4'-P energy: -107.488 tors. eta vs tors. theta energy: -209.410 Dist. restrs. and SS energy: 10.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2357.099709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.099709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.601666 (E_RNA) where: Base-Base interactions energy: -1599.898 where: short stacking energy: -669.740 Base-Backbone interact. energy: 0.616 local terms energy: -760.318922 where: bonds (distance) C4'-P energy: -134.914 bonds (distance) P-C4' energy: -142.667 flat angles C4'-P-C4' energy: -160.184 flat angles P-C4'-P energy: -110.418 tors. eta vs tors. theta energy: -212.137 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -2199.657837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.657837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.301670 (E_RNA) where: Base-Base interactions energy: -1495.182 where: short stacking energy: -622.052 Base-Backbone interact. energy: -2.182 local terms energy: -710.937718 where: bonds (distance) C4'-P energy: -133.130 bonds (distance) P-C4' energy: -135.972 flat angles C4'-P-C4' energy: -163.607 flat angles P-C4'-P energy: -97.156 tors. eta vs tors. theta energy: -181.074 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -2087.227131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.227131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.615219 (E_RNA) where: Base-Base interactions energy: -1403.042 where: short stacking energy: -593.113 Base-Backbone interact. energy: -1.949 local terms energy: -688.623738 where: bonds (distance) C4'-P energy: -127.616 bonds (distance) P-C4' energy: -149.047 flat angles C4'-P-C4' energy: -135.828 flat angles P-C4'-P energy: -106.912 tors. eta vs tors. theta energy: -169.220 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1861.023514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.023514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.905879 (E_RNA) where: Base-Base interactions energy: -1273.952 where: short stacking energy: -475.370 Base-Backbone interact. energy: 0.041 local terms energy: -598.995461 where: bonds (distance) C4'-P energy: -118.609 bonds (distance) P-C4' energy: -141.036 flat angles C4'-P-C4' energy: -129.624 flat angles P-C4'-P energy: -95.863 tors. eta vs tors. theta energy: -113.863 Dist. restrs. and SS energy: 11.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1747.134136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.134136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.295983 (E_RNA) where: Base-Base interactions energy: -1197.328 where: short stacking energy: -488.222 Base-Backbone interact. energy: 1.545 local terms energy: -564.513015 where: bonds (distance) C4'-P energy: -123.331 bonds (distance) P-C4' energy: -115.008 flat angles C4'-P-C4' energy: -131.998 flat angles P-C4'-P energy: -79.017 tors. eta vs tors. theta energy: -115.159 Dist. restrs. and SS energy: 13.162 (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: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1639.081859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.081859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.955154 (E_RNA) where: Base-Base interactions energy: -1107.833 where: short stacking energy: -439.600 Base-Backbone interact. energy: 0.479 local terms energy: -550.600873 where: bonds (distance) C4'-P energy: -143.663 bonds (distance) P-C4' energy: -129.426 flat angles C4'-P-C4' energy: -125.429 flat angles P-C4'-P energy: -52.990 tors. eta vs tors. theta energy: -99.092 Dist. restrs. and SS energy: 18.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2762.989911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.989911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.235447 (E_RNA) where: Base-Base interactions energy: -1903.966 where: short stacking energy: -845.136 Base-Backbone interact. energy: -1.365 local terms energy: -859.904130 where: bonds (distance) C4'-P energy: -159.379 bonds (distance) P-C4' energy: -165.026 flat angles C4'-P-C4' energy: -170.195 flat angles P-C4'-P energy: -121.937 tors. eta vs tors. theta energy: -243.367 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2714.447629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.447629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.619721 (E_RNA) where: Base-Base interactions energy: -1879.531 where: short stacking energy: -791.456 Base-Backbone interact. energy: -5.060 local terms energy: -831.028974 where: bonds (distance) C4'-P energy: -157.598 bonds (distance) P-C4' energy: -142.224 flat angles C4'-P-C4' energy: -179.527 flat angles P-C4'-P energy: -116.910 tors. eta vs tors. theta energy: -234.770 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2552.052096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.052096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.206158 (E_RNA) where: Base-Base interactions energy: -1762.083 where: short stacking energy: -725.624 Base-Backbone interact. energy: -1.520 local terms energy: -794.602790 where: bonds (distance) C4'-P energy: -152.604 bonds (distance) P-C4' energy: -138.739 flat angles C4'-P-C4' energy: -185.069 flat angles P-C4'-P energy: -113.998 tors. eta vs tors. theta energy: -204.193 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2424.350758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.350758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.718668 (E_RNA) where: Base-Base interactions energy: -1678.778 where: short stacking energy: -692.033 Base-Backbone interact. energy: 2.926 local terms energy: -756.866697 where: bonds (distance) C4'-P energy: -140.090 bonds (distance) P-C4' energy: -152.094 flat angles C4'-P-C4' energy: -152.687 flat angles P-C4'-P energy: -102.292 tors. eta vs tors. theta energy: -209.704 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2365.247017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.247017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.485645 (E_RNA) where: Base-Base interactions energy: -1605.771 where: short stacking energy: -669.158 Base-Backbone interact. energy: 0.912 local terms energy: -762.626450 where: bonds (distance) C4'-P energy: -139.486 bonds (distance) P-C4' energy: -140.968 flat angles C4'-P-C4' energy: -160.864 flat angles P-C4'-P energy: -103.501 tors. eta vs tors. theta energy: -217.807 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2226.796585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.796585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.273771 (E_RNA) where: Base-Base interactions energy: -1552.080 where: short stacking energy: -651.725 Base-Backbone interact. energy: -1.613 local terms energy: -682.580894 where: bonds (distance) C4'-P energy: -136.722 bonds (distance) P-C4' energy: -119.692 flat angles C4'-P-C4' energy: -146.133 flat angles P-C4'-P energy: -100.813 tors. eta vs tors. theta energy: -179.221 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -2049.868968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.868968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.463794 (E_RNA) where: Base-Base interactions energy: -1426.935 where: short stacking energy: -580.561 Base-Backbone interact. energy: -2.727 local terms energy: -632.801345 where: bonds (distance) C4'-P energy: -122.334 bonds (distance) P-C4' energy: -135.423 flat angles C4'-P-C4' energy: -143.230 flat angles P-C4'-P energy: -62.918 tors. eta vs tors. theta energy: -168.896 Dist. restrs. and SS energy: 12.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1863.517117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.517117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.407674 (E_RNA) where: Base-Base interactions energy: -1294.695 where: short stacking energy: -522.785 Base-Backbone interact. energy: 7.505 local terms energy: -590.217715 where: bonds (distance) C4'-P energy: -116.259 bonds (distance) P-C4' energy: -110.559 flat angles C4'-P-C4' energy: -131.666 flat angles P-C4'-P energy: -99.235 tors. eta vs tors. theta energy: -132.499 Dist. restrs. and SS energy: 13.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1790.420156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.420156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.394024 (E_RNA) where: Base-Base interactions energy: -1239.581 where: short stacking energy: -477.862 Base-Backbone interact. energy: 4.416 local terms energy: -570.229029 where: bonds (distance) C4'-P energy: -115.778 bonds (distance) P-C4' energy: -114.084 flat angles C4'-P-C4' energy: -147.518 flat angles P-C4'-P energy: -73.616 tors. eta vs tors. theta energy: -119.233 Dist. restrs. and SS energy: 14.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1678.604774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.604774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.963395 (E_RNA) where: Base-Base interactions energy: -1150.918 where: short stacking energy: -458.704 Base-Backbone interact. energy: -3.065 local terms energy: -537.980650 where: bonds (distance) C4'-P energy: -110.770 bonds (distance) P-C4' energy: -130.012 flat angles C4'-P-C4' energy: -121.733 flat angles P-C4'-P energy: -64.416 tors. eta vs tors. theta energy: -111.049 Dist. restrs. and SS energy: 13.359 (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: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2752.463822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.463822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.317990 (E_RNA) where: Base-Base interactions energy: -1900.547 where: short stacking energy: -803.427 Base-Backbone interact. energy: 0.350 local terms energy: -854.121776 where: bonds (distance) C4'-P energy: -143.335 bonds (distance) P-C4' energy: -147.486 flat angles C4'-P-C4' energy: -189.378 flat angles P-C4'-P energy: -131.263 tors. eta vs tors. theta energy: -242.660 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2725.984781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.984781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.134076 (E_RNA) where: Base-Base interactions energy: -1869.775 where: short stacking energy: -793.825 Base-Backbone interact. energy: 1.195 local terms energy: -858.553578 where: bonds (distance) C4'-P energy: -150.430 bonds (distance) P-C4' energy: -171.525 flat angles C4'-P-C4' energy: -184.772 flat angles P-C4'-P energy: -115.585 tors. eta vs tors. theta energy: -236.242 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2566.565988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.565988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.941887 (E_RNA) where: Base-Base interactions energy: -1789.247 where: short stacking energy: -738.482 Base-Backbone interact. energy: 0.032 local terms energy: -780.727089 where: bonds (distance) C4'-P energy: -155.759 bonds (distance) P-C4' energy: -139.263 flat angles C4'-P-C4' energy: -163.547 flat angles P-C4'-P energy: -114.478 tors. eta vs tors. theta energy: -207.680 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2469.444280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.444280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.096600 (E_RNA) where: Base-Base interactions energy: -1706.061 where: short stacking energy: -708.698 Base-Backbone interact. energy: -3.165 local terms energy: -770.870557 where: bonds (distance) C4'-P energy: -150.802 bonds (distance) P-C4' energy: -133.759 flat angles C4'-P-C4' energy: -162.227 flat angles P-C4'-P energy: -110.593 tors. eta vs tors. theta energy: -213.489 Dist. restrs. and SS energy: 10.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2398.161303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.161303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.223402 (E_RNA) where: Base-Base interactions energy: -1647.760 where: short stacking energy: -708.780 Base-Backbone interact. energy: -6.543 local terms energy: -747.920773 where: bonds (distance) C4'-P energy: -128.195 bonds (distance) P-C4' energy: -129.361 flat angles C4'-P-C4' energy: -158.682 flat angles P-C4'-P energy: -113.786 tors. eta vs tors. theta energy: -217.896 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: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -2304.633111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.633111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.757532 (E_RNA) where: Base-Base interactions energy: -1613.255 where: short stacking energy: -676.290 Base-Backbone interact. energy: 3.135 local terms energy: -698.636656 where: bonds (distance) C4'-P energy: -122.448 bonds (distance) P-C4' energy: -116.111 flat angles C4'-P-C4' energy: -159.742 flat angles P-C4'-P energy: -107.137 tors. eta vs tors. theta energy: -193.199 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -2032.713853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.713853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.302323 (E_RNA) where: Base-Base interactions energy: -1381.900 where: short stacking energy: -580.256 Base-Backbone interact. energy: -0.065 local terms energy: -662.337982 where: bonds (distance) C4'-P energy: -117.186 bonds (distance) P-C4' energy: -139.953 flat angles C4'-P-C4' energy: -160.965 flat angles P-C4'-P energy: -99.072 tors. eta vs tors. theta energy: -145.163 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1894.674010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.674010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.335705 (E_RNA) where: Base-Base interactions energy: -1274.704 where: short stacking energy: -532.076 Base-Backbone interact. energy: -3.286 local terms energy: -627.346233 where: bonds (distance) C4'-P energy: -138.346 bonds (distance) P-C4' energy: -114.231 flat angles C4'-P-C4' energy: -167.140 flat angles P-C4'-P energy: -64.665 tors. eta vs tors. theta energy: -142.963 Dist. restrs. and SS energy: 10.662 (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: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1779.310489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.310489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.243975 (E_RNA) where: Base-Base interactions energy: -1224.113 where: short stacking energy: -492.506 Base-Backbone interact. energy: 6.965 local terms energy: -580.095923 where: bonds (distance) C4'-P energy: -128.238 bonds (distance) P-C4' energy: -130.641 flat angles C4'-P-C4' energy: -134.567 flat angles P-C4'-P energy: -78.983 tors. eta vs tors. theta energy: -107.667 Dist. restrs. and SS energy: 17.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1733.540483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.540483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.741594 (E_RNA) where: Base-Base interactions energy: -1196.502 where: short stacking energy: -505.185 Base-Backbone interact. energy: 4.025 local terms energy: -556.265339 where: bonds (distance) C4'-P energy: -125.502 bonds (distance) P-C4' energy: -118.117 flat angles C4'-P-C4' energy: -120.305 flat angles P-C4'-P energy: -57.006 tors. eta vs tors. theta energy: -135.335 Dist. restrs. and SS energy: 15.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2741.268267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.268267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.508123 (E_RNA) where: Base-Base interactions energy: -1894.129 where: short stacking energy: -824.308 Base-Backbone interact. energy: -2.087 local terms energy: -847.291847 where: bonds (distance) C4'-P energy: -150.548 bonds (distance) P-C4' energy: -146.061 flat angles C4'-P-C4' energy: -182.339 flat angles P-C4'-P energy: -122.229 tors. eta vs tors. theta energy: -246.115 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: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2720.719234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.719234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.315851 (E_RNA) where: Base-Base interactions energy: -1891.807 where: short stacking energy: -797.058 Base-Backbone interact. energy: -0.986 local terms energy: -829.523249 where: bonds (distance) C4'-P energy: -131.208 bonds (distance) P-C4' energy: -158.735 flat angles C4'-P-C4' energy: -179.465 flat angles P-C4'-P energy: -119.019 tors. eta vs tors. theta energy: -241.097 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: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2560.035713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.035713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.777975 (E_RNA) where: Base-Base interactions energy: -1795.921 where: short stacking energy: -718.913 Base-Backbone interact. energy: 0.867 local terms energy: -771.723911 where: bonds (distance) C4'-P energy: -151.522 bonds (distance) P-C4' energy: -151.375 flat angles C4'-P-C4' energy: -161.818 flat angles P-C4'-P energy: -103.765 tors. eta vs tors. theta energy: -203.244 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2447.241386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.241386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.537502 (E_RNA) where: Base-Base interactions energy: -1698.829 where: short stacking energy: -686.787 Base-Backbone interact. energy: -3.543 local terms energy: -756.166115 where: bonds (distance) C4'-P energy: -148.787 bonds (distance) P-C4' energy: -145.826 flat angles C4'-P-C4' energy: -155.093 flat angles P-C4'-P energy: -99.763 tors. eta vs tors. theta energy: -206.696 Dist. restrs. and SS energy: 11.296 (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: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2387.501291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.501291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.856893 (E_RNA) where: Base-Base interactions energy: -1644.451 where: short stacking energy: -676.436 Base-Backbone interact. energy: -3.994 local terms energy: -744.411574 where: bonds (distance) C4'-P energy: -129.928 bonds (distance) P-C4' energy: -157.975 flat angles C4'-P-C4' energy: -165.101 flat angles P-C4'-P energy: -93.346 tors. eta vs tors. theta energy: -198.061 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -2349.136642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.136642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.690908 (E_RNA) where: Base-Base interactions energy: -1595.471 where: short stacking energy: -680.479 Base-Backbone interact. energy: -3.775 local terms energy: -755.445484 where: bonds (distance) C4'-P energy: -149.442 bonds (distance) P-C4' energy: -136.862 flat angles C4'-P-C4' energy: -161.134 flat angles P-C4'-P energy: -99.696 tors. eta vs tors. theta energy: -208.311 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1993.482164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.482164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.723541 (E_RNA) where: Base-Base interactions energy: -1371.183 where: short stacking energy: -567.904 Base-Backbone interact. energy: -2.032 local terms energy: -629.508813 where: bonds (distance) C4'-P energy: -113.402 bonds (distance) P-C4' energy: -142.068 flat angles C4'-P-C4' energy: -132.191 flat angles P-C4'-P energy: -90.849 tors. eta vs tors. theta energy: -150.999 Dist. restrs. and SS energy: 9.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1860.490813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.490813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.090339 (E_RNA) where: Base-Base interactions energy: -1284.004 where: short stacking energy: -508.564 Base-Backbone interact. energy: 0.403 local terms energy: -587.489040 where: bonds (distance) C4'-P energy: -119.228 bonds (distance) P-C4' energy: -112.385 flat angles C4'-P-C4' energy: -125.319 flat angles P-C4'-P energy: -105.143 tors. eta vs tors. theta energy: -125.413 Dist. restrs. and SS energy: 10.600 (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: 172 Temperature: 1.300000 Total energy: -1747.105657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.105657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.628120 (E_RNA) where: Base-Base interactions energy: -1210.465 where: short stacking energy: -504.407 Base-Backbone interact. energy: -3.785 local terms energy: -542.378795 where: bonds (distance) C4'-P energy: -110.550 bonds (distance) P-C4' energy: -102.910 flat angles C4'-P-C4' energy: -124.262 flat angles P-C4'-P energy: -78.861 tors. eta vs tors. theta energy: -125.796 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1682.944886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.944886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.887060 (E_RNA) where: Base-Base interactions energy: -1157.416 where: short stacking energy: -498.665 Base-Backbone interact. energy: -2.520 local terms energy: -541.951167 where: bonds (distance) C4'-P energy: -108.718 bonds (distance) P-C4' energy: -106.223 flat angles C4'-P-C4' energy: -121.920 flat angles P-C4'-P energy: -78.510 tors. eta vs tors. theta energy: -126.581 Dist. restrs. and SS energy: 18.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2736.951536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.951536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.116142 (E_RNA) where: Base-Base interactions energy: -1903.360 where: short stacking energy: -800.412 Base-Backbone interact. energy: -2.735 local terms energy: -833.020956 where: bonds (distance) C4'-P energy: -151.468 bonds (distance) P-C4' energy: -148.261 flat angles C4'-P-C4' energy: -170.473 flat angles P-C4'-P energy: -127.125 tors. eta vs tors. theta energy: -235.694 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: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2675.649996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.649996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.487925 (E_RNA) where: Base-Base interactions energy: -1862.812 where: short stacking energy: -789.159 Base-Backbone interact. energy: -2.053 local terms energy: -813.623375 where: bonds (distance) C4'-P energy: -150.486 bonds (distance) P-C4' energy: -146.049 flat angles C4'-P-C4' energy: -184.710 flat angles P-C4'-P energy: -98.597 tors. eta vs tors. theta energy: -233.782 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2594.370825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.370825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.432470 (E_RNA) where: Base-Base interactions energy: -1808.021 where: short stacking energy: -762.342 Base-Backbone interact. energy: 0.925 local terms energy: -790.336979 where: bonds (distance) C4'-P energy: -147.723 bonds (distance) P-C4' energy: -141.262 flat angles C4'-P-C4' energy: -165.492 flat angles P-C4'-P energy: -115.801 tors. eta vs tors. theta energy: -220.058 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2480.753013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.753013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.619063 (E_RNA) where: Base-Base interactions energy: -1717.191 where: short stacking energy: -690.786 Base-Backbone interact. energy: -3.539 local terms energy: -775.889506 where: bonds (distance) C4'-P energy: -157.274 bonds (distance) P-C4' energy: -145.521 flat angles C4'-P-C4' energy: -159.830 flat angles P-C4'-P energy: -113.582 tors. eta vs tors. theta energy: -199.683 Dist. restrs. and SS energy: 15.866 (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: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2336.482303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.482303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.432759 (E_RNA) where: Base-Base interactions energy: -1661.139 where: short stacking energy: -677.551 Base-Backbone interact. energy: -2.379 local terms energy: -678.914801 where: bonds (distance) C4'-P energy: -137.425 bonds (distance) P-C4' energy: -124.517 flat angles C4'-P-C4' energy: -155.037 flat angles P-C4'-P energy: -80.886 tors. eta vs tors. theta energy: -181.051 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -2285.170569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.170569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.244058 (E_RNA) where: Base-Base interactions energy: -1545.567 where: short stacking energy: -674.940 Base-Backbone interact. energy: 2.883 local terms energy: -744.559962 where: bonds (distance) C4'-P energy: -148.631 bonds (distance) P-C4' energy: -138.844 flat angles C4'-P-C4' energy: -162.475 flat angles P-C4'-P energy: -91.846 tors. eta vs tors. theta energy: -202.765 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -2001.402207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.402207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.243826 (E_RNA) where: Base-Base interactions energy: -1385.563 where: short stacking energy: -572.445 Base-Backbone interact. energy: 1.125 local terms energy: -624.805874 where: bonds (distance) C4'-P energy: -144.814 bonds (distance) P-C4' energy: -101.463 flat angles C4'-P-C4' energy: -147.605 flat angles P-C4'-P energy: -76.188 tors. eta vs tors. theta energy: -154.735 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1794.760286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.760286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.799426 (E_RNA) where: Base-Base interactions energy: -1243.994 where: short stacking energy: -499.615 Base-Backbone interact. energy: 2.648 local terms energy: -573.453843 where: bonds (distance) C4'-P energy: -117.920 bonds (distance) P-C4' energy: -116.692 flat angles C4'-P-C4' energy: -137.168 flat angles P-C4'-P energy: -91.014 tors. eta vs tors. theta energy: -110.660 Dist. restrs. and SS energy: 20.039 (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: 173 Temperature: 1.300000 Total energy: -1803.468218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.468218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.127773 (E_RNA) where: Base-Base interactions energy: -1257.202 where: short stacking energy: -518.817 Base-Backbone interact. energy: -1.071 local terms energy: -558.854518 where: bonds (distance) C4'-P energy: -113.441 bonds (distance) P-C4' energy: -109.122 flat angles C4'-P-C4' energy: -143.815 flat angles P-C4'-P energy: -79.099 tors. eta vs tors. theta energy: -113.377 Dist. restrs. and SS energy: 13.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1694.597648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.597648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.777086 (E_RNA) where: Base-Base interactions energy: -1188.196 where: short stacking energy: -488.943 Base-Backbone interact. energy: 7.084 local terms energy: -533.665610 where: bonds (distance) C4'-P energy: -108.594 bonds (distance) P-C4' energy: -126.308 flat angles C4'-P-C4' energy: -132.006 flat angles P-C4'-P energy: -66.139 tors. eta vs tors. theta energy: -100.619 Dist. restrs. and SS energy: 20.179 (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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2751.614352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.614352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.438350 (E_RNA) where: Base-Base interactions energy: -1881.710 where: short stacking energy: -808.614 Base-Backbone interact. energy: -2.373 local terms energy: -869.354634 where: bonds (distance) C4'-P energy: -148.660 bonds (distance) P-C4' energy: -163.675 flat angles C4'-P-C4' energy: -180.483 flat angles P-C4'-P energy: -127.226 tors. eta vs tors. theta energy: -249.312 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2685.596445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.596445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.434758 (E_RNA) where: Base-Base interactions energy: -1848.309 where: short stacking energy: -763.430 Base-Backbone interact. energy: -2.584 local terms energy: -837.541215 where: bonds (distance) C4'-P energy: -152.174 bonds (distance) P-C4' energy: -161.282 flat angles C4'-P-C4' energy: -179.536 flat angles P-C4'-P energy: -110.148 tors. eta vs tors. theta energy: -234.402 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2590.797945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.797945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.152170 (E_RNA) where: Base-Base interactions energy: -1774.755 where: short stacking energy: -750.806 Base-Backbone interact. energy: -3.563 local terms energy: -816.834150 where: bonds (distance) C4'-P energy: -152.628 bonds (distance) P-C4' energy: -155.914 flat angles C4'-P-C4' energy: -169.497 flat angles P-C4'-P energy: -117.026 tors. eta vs tors. theta energy: -221.769 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2458.647306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.647306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.329734 (E_RNA) where: Base-Base interactions energy: -1722.788 where: short stacking energy: -694.686 Base-Backbone interact. energy: 1.217 local terms energy: -749.758771 where: bonds (distance) C4'-P energy: -132.833 bonds (distance) P-C4' energy: -165.166 flat angles C4'-P-C4' energy: -170.886 flat angles P-C4'-P energy: -96.560 tors. eta vs tors. theta energy: -184.314 Dist. restrs. and SS energy: 12.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2312.997773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.997773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.207047 (E_RNA) where: Base-Base interactions energy: -1609.019 where: short stacking energy: -652.506 Base-Backbone interact. energy: -0.821 local terms energy: -708.366730 where: bonds (distance) C4'-P energy: -150.863 bonds (distance) P-C4' energy: -131.136 flat angles C4'-P-C4' energy: -158.086 flat angles P-C4'-P energy: -84.322 tors. eta vs tors. theta energy: -183.959 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2270.663455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.663455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.874057 (E_RNA) where: Base-Base interactions energy: -1576.049 where: short stacking energy: -647.775 Base-Backbone interact. energy: -1.180 local terms energy: -696.645493 where: bonds (distance) C4'-P energy: -133.450 bonds (distance) P-C4' energy: -132.641 flat angles C4'-P-C4' energy: -157.461 flat angles P-C4'-P energy: -87.875 tors. eta vs tors. theta energy: -185.219 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1958.095641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.095641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.373907 (E_RNA) where: Base-Base interactions energy: -1326.802 where: short stacking energy: -558.327 Base-Backbone interact. energy: 3.802 local terms energy: -643.373992 where: bonds (distance) C4'-P energy: -125.381 bonds (distance) P-C4' energy: -125.057 flat angles C4'-P-C4' energy: -157.000 flat angles P-C4'-P energy: -86.226 tors. eta vs tors. theta energy: -149.710 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1836.964731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.964731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.894227 (E_RNA) where: Base-Base interactions energy: -1242.434 where: short stacking energy: -509.825 Base-Backbone interact. energy: -2.292 local terms energy: -604.168881 where: bonds (distance) C4'-P energy: -122.800 bonds (distance) P-C4' energy: -131.726 flat angles C4'-P-C4' energy: -142.687 flat angles P-C4'-P energy: -88.879 tors. eta vs tors. theta energy: -118.077 Dist. restrs. and SS energy: 11.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1809.703516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.703516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.257012 (E_RNA) where: Base-Base interactions energy: -1241.550 where: short stacking energy: -508.612 Base-Backbone interact. energy: -3.535 local terms energy: -578.171926 where: bonds (distance) C4'-P energy: -118.927 bonds (distance) P-C4' energy: -124.633 flat angles C4'-P-C4' energy: -145.061 flat angles P-C4'-P energy: -76.360 tors. eta vs tors. theta energy: -113.192 Dist. restrs. and SS energy: 13.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1723.196968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.196968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.508450 (E_RNA) where: Base-Base interactions energy: -1168.324 where: short stacking energy: -479.495 Base-Backbone interact. energy: 1.551 local terms energy: -574.736088 where: bonds (distance) C4'-P energy: -118.589 bonds (distance) P-C4' energy: -131.665 flat angles C4'-P-C4' energy: -131.973 flat angles P-C4'-P energy: -73.604 tors. eta vs tors. theta energy: -118.905 Dist. restrs. and SS energy: 18.311 (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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2722.635031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.635031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.109730 (E_RNA) where: Base-Base interactions energy: -1869.053 where: short stacking energy: -796.337 Base-Backbone interact. energy: 0.557 local terms energy: -856.614079 where: bonds (distance) C4'-P energy: -160.427 bonds (distance) P-C4' energy: -160.954 flat angles C4'-P-C4' energy: -179.336 flat angles P-C4'-P energy: -110.119 tors. eta vs tors. theta energy: -245.779 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2685.586499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.586499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.838186 (E_RNA) where: Base-Base interactions energy: -1851.417 where: short stacking energy: -784.971 Base-Backbone interact. energy: -4.899 local terms energy: -831.522946 where: bonds (distance) C4'-P energy: -163.296 bonds (distance) P-C4' energy: -155.501 flat angles C4'-P-C4' energy: -171.869 flat angles P-C4'-P energy: -115.178 tors. eta vs tors. theta energy: -225.679 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: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2576.462868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.462868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.153400 (E_RNA) where: Base-Base interactions energy: -1755.063 where: short stacking energy: -738.574 Base-Backbone interact. energy: 0.565 local terms energy: -824.655838 where: bonds (distance) C4'-P energy: -157.831 bonds (distance) P-C4' energy: -163.153 flat angles C4'-P-C4' energy: -176.435 flat angles P-C4'-P energy: -108.953 tors. eta vs tors. theta energy: -218.283 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2431.388291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.388291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.307571 (E_RNA) where: Base-Base interactions energy: -1699.150 where: short stacking energy: -702.359 Base-Backbone interact. energy: -3.991 local terms energy: -746.165971 where: bonds (distance) C4'-P energy: -127.190 bonds (distance) P-C4' energy: -137.835 flat angles C4'-P-C4' energy: -167.962 flat angles P-C4'-P energy: -104.186 tors. eta vs tors. theta energy: -208.993 Dist. restrs. and SS energy: 17.919 (S_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: 175 Temperature: 1.100000 Total energy: -2351.022876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.022876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.697284 (E_RNA) where: Base-Base interactions energy: -1638.671 where: short stacking energy: -674.742 Base-Backbone interact. energy: 3.337 local terms energy: -721.364050 where: bonds (distance) C4'-P energy: -131.250 bonds (distance) P-C4' energy: -127.207 flat angles C4'-P-C4' energy: -157.786 flat angles P-C4'-P energy: -108.167 tors. eta vs tors. theta energy: -196.954 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2266.822921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.822921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.179498 (E_RNA) where: Base-Base interactions energy: -1568.319 where: short stacking energy: -648.654 Base-Backbone interact. energy: -2.637 local terms energy: -698.223256 where: bonds (distance) C4'-P energy: -137.174 bonds (distance) P-C4' energy: -110.648 flat angles C4'-P-C4' energy: -150.937 flat angles P-C4'-P energy: -105.867 tors. eta vs tors. theta energy: -193.596 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: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1956.315521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.315521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.465092 (E_RNA) where: Base-Base interactions energy: -1320.194 where: short stacking energy: -552.601 Base-Backbone interact. energy: -3.396 local terms energy: -642.874682 where: bonds (distance) C4'-P energy: -125.377 bonds (distance) P-C4' energy: -137.123 flat angles C4'-P-C4' energy: -142.077 flat angles P-C4'-P energy: -100.524 tors. eta vs tors. theta energy: -137.775 Dist. restrs. and SS energy: 10.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1858.364520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.364520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.359317 (E_RNA) where: Base-Base interactions energy: -1250.116 where: short stacking energy: -493.408 Base-Backbone interact. energy: -0.817 local terms energy: -616.425830 where: bonds (distance) C4'-P energy: -117.115 bonds (distance) P-C4' energy: -154.012 flat angles C4'-P-C4' energy: -142.579 flat angles P-C4'-P energy: -76.322 tors. eta vs tors. theta energy: -126.397 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1821.915127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.915127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.464421 (E_RNA) where: Base-Base interactions energy: -1238.792 where: short stacking energy: -509.719 Base-Backbone interact. energy: -2.888 local terms energy: -587.785114 where: bonds (distance) C4'-P energy: -131.748 bonds (distance) P-C4' energy: -119.936 flat angles C4'-P-C4' energy: -132.165 flat angles P-C4'-P energy: -77.660 tors. eta vs tors. theta energy: -126.276 Dist. restrs. and SS energy: 7.549 (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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1688.153537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.153537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.197410 (E_RNA) where: Base-Base interactions energy: -1155.257 where: short stacking energy: -455.279 Base-Backbone interact. energy: -2.563 local terms energy: -543.377702 where: bonds (distance) C4'-P energy: -116.269 bonds (distance) P-C4' energy: -126.022 flat angles C4'-P-C4' energy: -106.726 flat angles P-C4'-P energy: -79.720 tors. eta vs tors. theta energy: -114.641 Dist. restrs. and SS energy: 13.044 (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: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2743.808633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.808633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.396412 (E_RNA) where: Base-Base interactions energy: -1890.870 where: short stacking energy: -810.797 Base-Backbone interact. energy: 1.825 local terms energy: -857.351256 where: bonds (distance) C4'-P energy: -151.431 bonds (distance) P-C4' energy: -168.755 flat angles C4'-P-C4' energy: -181.148 flat angles P-C4'-P energy: -123.800 tors. eta vs tors. theta energy: -232.217 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: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2698.172763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.172763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.671291 (E_RNA) where: Base-Base interactions energy: -1876.255 where: short stacking energy: -783.098 Base-Backbone interact. energy: -0.662 local terms energy: -823.754969 where: bonds (distance) C4'-P energy: -154.873 bonds (distance) P-C4' energy: -147.678 flat angles C4'-P-C4' energy: -172.475 flat angles P-C4'-P energy: -109.771 tors. eta vs tors. theta energy: -238.957 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: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2605.850306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.850306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.192977 (E_RNA) where: Base-Base interactions energy: -1790.214 where: short stacking energy: -754.559 Base-Backbone interact. energy: 1.693 local terms energy: -819.672882 where: bonds (distance) C4'-P energy: -153.705 bonds (distance) P-C4' energy: -141.726 flat angles C4'-P-C4' energy: -178.660 flat angles P-C4'-P energy: -118.727 tors. eta vs tors. theta energy: -226.854 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: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2452.259460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.259460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.432563 (E_RNA) where: Base-Base interactions energy: -1702.902 where: short stacking energy: -703.984 Base-Backbone interact. energy: 10.242 local terms energy: -769.772116 where: bonds (distance) C4'-P energy: -118.115 bonds (distance) P-C4' energy: -152.809 flat angles C4'-P-C4' energy: -168.053 flat angles P-C4'-P energy: -123.708 tors. eta vs tors. theta energy: -207.087 Dist. restrs. and SS energy: 10.173 (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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -2349.524282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.524282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.149990 (E_RNA) where: Base-Base interactions energy: -1642.499 where: short stacking energy: -682.962 Base-Backbone interact. energy: -4.200 local terms energy: -707.450760 where: bonds (distance) C4'-P energy: -123.033 bonds (distance) P-C4' energy: -141.152 flat angles C4'-P-C4' energy: -162.382 flat angles P-C4'-P energy: -86.357 tors. eta vs tors. theta energy: -194.527 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2263.287882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.287882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.690048 (E_RNA) where: Base-Base interactions energy: -1560.332 where: short stacking energy: -636.388 Base-Backbone interact. energy: -2.696 local terms energy: -704.661805 where: bonds (distance) C4'-P energy: -120.423 bonds (distance) P-C4' energy: -149.636 flat angles C4'-P-C4' energy: -148.343 flat angles P-C4'-P energy: -96.597 tors. eta vs tors. theta energy: -189.663 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1985.451695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.451695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.638638 (E_RNA) where: Base-Base interactions energy: -1366.335 where: short stacking energy: -557.798 Base-Backbone interact. energy: -1.941 local terms energy: -625.362574 where: bonds (distance) C4'-P energy: -112.669 bonds (distance) P-C4' energy: -147.875 flat angles C4'-P-C4' energy: -137.045 flat angles P-C4'-P energy: -88.484 tors. eta vs tors. theta energy: -139.289 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1922.320212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.320212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.064891 (E_RNA) where: Base-Base interactions energy: -1326.901 where: short stacking energy: -527.532 Base-Backbone interact. energy: -0.594 local terms energy: -601.569553 where: bonds (distance) C4'-P energy: -136.403 bonds (distance) P-C4' energy: -125.516 flat angles C4'-P-C4' energy: -138.387 flat angles P-C4'-P energy: -75.551 tors. eta vs tors. theta energy: -125.713 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1768.188509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.188509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.830805 (E_RNA) where: Base-Base interactions energy: -1236.681 where: short stacking energy: -496.002 Base-Backbone interact. energy: 3.964 local terms energy: -552.114558 where: bonds (distance) C4'-P energy: -104.938 bonds (distance) P-C4' energy: -127.019 flat angles C4'-P-C4' energy: -142.571 flat angles P-C4'-P energy: -72.074 tors. eta vs tors. theta energy: -105.513 Dist. restrs. and SS energy: 16.642 (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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1702.547260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.547260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.084914 (E_RNA) where: Base-Base interactions energy: -1209.504 where: short stacking energy: -502.743 Base-Backbone interact. energy: 8.634 local terms energy: -521.214736 where: bonds (distance) C4'-P energy: -102.479 bonds (distance) P-C4' energy: -123.264 flat angles C4'-P-C4' energy: -100.373 flat angles P-C4'-P energy: -72.829 tors. eta vs tors. theta energy: -122.271 Dist. restrs. and SS energy: 19.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2737.072745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.072745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.780873 (E_RNA) where: Base-Base interactions energy: -1872.199 where: short stacking energy: -821.457 Base-Backbone interact. energy: -2.664 local terms energy: -864.917219 where: bonds (distance) C4'-P energy: -158.155 bonds (distance) P-C4' energy: -161.439 flat angles C4'-P-C4' energy: -176.708 flat angles P-C4'-P energy: -117.693 tors. eta vs tors. theta energy: -250.922 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: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2672.958654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.958654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.889553 (E_RNA) where: Base-Base interactions energy: -1870.545 where: short stacking energy: -779.817 Base-Backbone interact. energy: -3.244 local terms energy: -802.100463 where: bonds (distance) C4'-P energy: -155.777 bonds (distance) P-C4' energy: -142.936 flat angles C4'-P-C4' energy: -170.960 flat angles P-C4'-P energy: -111.788 tors. eta vs tors. theta energy: -220.639 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: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2555.474588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.474588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.631893 (E_RNA) where: Base-Base interactions energy: -1760.262 where: short stacking energy: -718.402 Base-Backbone interact. energy: -2.996 local terms energy: -794.374391 where: bonds (distance) C4'-P energy: -147.806 bonds (distance) P-C4' energy: -153.390 flat angles C4'-P-C4' energy: -159.458 flat angles P-C4'-P energy: -125.669 tors. eta vs tors. theta energy: -208.052 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: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2464.674818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.674818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.828861 (E_RNA) where: Base-Base interactions energy: -1697.192 where: short stacking energy: -721.675 Base-Backbone interact. energy: -4.136 local terms energy: -774.500565 where: bonds (distance) C4'-P energy: -145.566 bonds (distance) P-C4' energy: -137.664 flat angles C4'-P-C4' energy: -172.985 flat angles P-C4'-P energy: -107.502 tors. eta vs tors. theta energy: -210.783 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2350.208217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.208217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.541614 (E_RNA) where: Base-Base interactions energy: -1631.251 where: short stacking energy: -662.801 Base-Backbone interact. energy: -0.266 local terms energy: -724.024572 where: bonds (distance) C4'-P energy: -125.412 bonds (distance) P-C4' energy: -158.293 flat angles C4'-P-C4' energy: -162.505 flat angles P-C4'-P energy: -97.844 tors. eta vs tors. theta energy: -179.971 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -2281.312413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.312413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.761681 (E_RNA) where: Base-Base interactions energy: -1555.398 where: short stacking energy: -654.593 Base-Backbone interact. energy: -1.350 local terms energy: -727.013862 where: bonds (distance) C4'-P energy: -137.183 bonds (distance) P-C4' energy: -138.379 flat angles C4'-P-C4' energy: -159.404 flat angles P-C4'-P energy: -93.472 tors. eta vs tors. theta energy: -198.576 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: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1956.722403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.722403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.968577 (E_RNA) where: Base-Base interactions energy: -1340.304 where: short stacking energy: -543.747 Base-Backbone interact. energy: 4.182 local terms energy: -626.846956 where: bonds (distance) C4'-P energy: -127.172 bonds (distance) P-C4' energy: -125.634 flat angles C4'-P-C4' energy: -137.823 flat angles P-C4'-P energy: -88.695 tors. eta vs tors. theta energy: -147.524 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1965.015688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.015688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.972719 (E_RNA) where: Base-Base interactions energy: -1368.871 where: short stacking energy: -566.637 Base-Backbone interact. energy: -1.361 local terms energy: -600.740579 where: bonds (distance) C4'-P energy: -137.905 bonds (distance) P-C4' energy: -96.328 flat angles C4'-P-C4' energy: -137.223 flat angles P-C4'-P energy: -85.334 tors. eta vs tors. theta energy: -143.951 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1778.061933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.061933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.005941 (E_RNA) where: Base-Base interactions energy: -1205.291 where: short stacking energy: -476.167 Base-Backbone interact. energy: -0.925 local terms energy: -585.789537 where: bonds (distance) C4'-P energy: -105.553 bonds (distance) P-C4' energy: -124.651 flat angles C4'-P-C4' energy: -142.181 flat angles P-C4'-P energy: -85.520 tors. eta vs tors. theta energy: -127.884 Dist. restrs. and SS energy: 13.944 (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: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1741.221315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.221315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.390576 (E_RNA) where: Base-Base interactions energy: -1194.079 where: short stacking energy: -507.941 Base-Backbone interact. energy: -1.991 local terms energy: -561.319653 where: bonds (distance) C4'-P energy: -111.052 bonds (distance) P-C4' energy: -122.606 flat angles C4'-P-C4' energy: -140.795 flat angles P-C4'-P energy: -66.726 tors. eta vs tors. theta energy: -120.141 Dist. restrs. and SS energy: 16.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2778.046422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.046422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.561101 (E_RNA) where: Base-Base interactions energy: -1910.810 where: short stacking energy: -809.464 Base-Backbone interact. energy: -2.857 local terms energy: -866.894431 where: bonds (distance) C4'-P energy: -157.830 bonds (distance) P-C4' energy: -169.694 flat angles C4'-P-C4' energy: -182.035 flat angles P-C4'-P energy: -117.559 tors. eta vs tors. theta energy: -239.777 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2613.949475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.949475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.382308 (E_RNA) where: Base-Base interactions energy: -1818.584 where: short stacking energy: -748.309 Base-Backbone interact. energy: -0.619 local terms energy: -798.178849 where: bonds (distance) C4'-P energy: -132.222 bonds (distance) P-C4' energy: -166.185 flat angles C4'-P-C4' energy: -172.803 flat angles P-C4'-P energy: -107.524 tors. eta vs tors. theta energy: -219.445 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: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2537.426296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.426296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.949252 (E_RNA) where: Base-Base interactions energy: -1760.518 where: short stacking energy: -714.966 Base-Backbone interact. energy: 0.627 local terms energy: -780.058776 where: bonds (distance) C4'-P energy: -144.438 bonds (distance) P-C4' energy: -157.287 flat angles C4'-P-C4' energy: -155.144 flat angles P-C4'-P energy: -114.710 tors. eta vs tors. theta energy: -208.481 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: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2442.976757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.976757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.588654 (E_RNA) where: Base-Base interactions energy: -1705.681 where: short stacking energy: -712.029 Base-Backbone interact. energy: 11.577 local terms energy: -760.484177 where: bonds (distance) C4'-P energy: -130.694 bonds (distance) P-C4' energy: -146.914 flat angles C4'-P-C4' energy: -167.023 flat angles P-C4'-P energy: -113.392 tors. eta vs tors. theta energy: -202.460 Dist. restrs. and SS energy: 11.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2332.258351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.258351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.422053 (E_RNA) where: Base-Base interactions energy: -1620.632 where: short stacking energy: -673.580 Base-Backbone interact. energy: 4.224 local terms energy: -721.014308 where: bonds (distance) C4'-P energy: -134.007 bonds (distance) P-C4' energy: -145.225 flat angles C4'-P-C4' energy: -156.327 flat angles P-C4'-P energy: -104.202 tors. eta vs tors. theta energy: -181.253 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2279.285603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.285603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.303452 (E_RNA) where: Base-Base interactions energy: -1570.287 where: short stacking energy: -652.773 Base-Backbone interact. energy: -2.484 local terms energy: -709.533105 where: bonds (distance) C4'-P energy: -125.766 bonds (distance) P-C4' energy: -142.029 flat angles C4'-P-C4' energy: -152.547 flat angles P-C4'-P energy: -98.955 tors. eta vs tors. theta energy: -190.237 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1941.791932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.791932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.712468 (E_RNA) where: Base-Base interactions energy: -1312.945 where: short stacking energy: -525.344 Base-Backbone interact. energy: -0.733 local terms energy: -640.034051 where: bonds (distance) C4'-P energy: -145.212 bonds (distance) P-C4' energy: -130.331 flat angles C4'-P-C4' energy: -134.910 flat angles P-C4'-P energy: -98.965 tors. eta vs tors. theta energy: -130.617 Dist. restrs. and SS energy: 11.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1976.905263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.905263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.787533 (E_RNA) where: Base-Base interactions energy: -1340.461 where: short stacking energy: -548.882 Base-Backbone interact. energy: 0.661 local terms energy: -643.987268 where: bonds (distance) C4'-P energy: -121.352 bonds (distance) P-C4' energy: -134.997 flat angles C4'-P-C4' energy: -155.837 flat angles P-C4'-P energy: -82.510 tors. eta vs tors. theta energy: -149.292 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1856.189033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.189033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.533313 (E_RNA) where: Base-Base interactions energy: -1277.191 where: short stacking energy: -487.113 Base-Backbone interact. energy: 0.234 local terms energy: -591.576542 where: bonds (distance) C4'-P energy: -118.690 bonds (distance) P-C4' energy: -139.342 flat angles C4'-P-C4' energy: -140.167 flat angles P-C4'-P energy: -68.586 tors. eta vs tors. theta energy: -124.792 Dist. restrs. and SS energy: 12.344 (S_DIST_RNA) chem. 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: -1701.883942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.883942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.857533 (E_RNA) where: Base-Base interactions energy: -1186.704 where: short stacking energy: -480.406 Base-Backbone interact. energy: 2.199 local terms energy: -531.352483 where: bonds (distance) C4'-P energy: -90.334 bonds (distance) P-C4' energy: -125.947 flat angles C4'-P-C4' energy: -117.142 flat angles P-C4'-P energy: -87.156 tors. eta vs tors. theta energy: -110.774 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2746.021461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.021461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.148912 (E_RNA) where: Base-Base interactions energy: -1883.538 where: short stacking energy: -818.274 Base-Backbone interact. energy: -1.098 local terms energy: -862.513410 where: bonds (distance) C4'-P energy: -158.961 bonds (distance) P-C4' energy: -150.051 flat angles C4'-P-C4' energy: -175.294 flat angles P-C4'-P energy: -127.334 tors. eta vs tors. theta energy: -250.875 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: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2628.259233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.259233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.636717 (E_RNA) where: Base-Base interactions energy: -1824.281 where: short stacking energy: -791.907 Base-Backbone interact. energy: 1.287 local terms energy: -809.643080 where: bonds (distance) C4'-P energy: -139.800 bonds (distance) P-C4' energy: -160.682 flat angles C4'-P-C4' energy: -162.103 flat angles P-C4'-P energy: -109.494 tors. eta vs tors. theta energy: -237.564 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2561.879491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.879491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.782423 (E_RNA) where: Base-Base interactions energy: -1774.262 where: short stacking energy: -725.131 Base-Backbone interact. energy: -2.936 local terms energy: -788.584580 where: bonds (distance) C4'-P energy: -149.118 bonds (distance) P-C4' energy: -157.349 flat angles C4'-P-C4' energy: -166.529 flat angles P-C4'-P energy: -112.655 tors. eta vs tors. theta energy: -202.935 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2469.802808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.802808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.058468 (E_RNA) where: Base-Base interactions energy: -1693.455 where: short stacking energy: -675.372 Base-Backbone interact. energy: -1.170 local terms energy: -791.434009 where: bonds (distance) C4'-P energy: -147.443 bonds (distance) P-C4' energy: -160.827 flat angles C4'-P-C4' energy: -176.648 flat angles P-C4'-P energy: -100.912 tors. eta vs tors. theta energy: -205.604 Dist. restrs. and SS energy: 16.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2356.474315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.474315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.735869 (E_RNA) where: Base-Base interactions energy: -1631.539 where: short stacking energy: -664.274 Base-Backbone interact. energy: -0.559 local terms energy: -730.637250 where: bonds (distance) C4'-P energy: -148.604 bonds (distance) P-C4' energy: -124.310 flat angles C4'-P-C4' energy: -162.374 flat angles P-C4'-P energy: -102.424 tors. eta vs tors. theta energy: -192.925 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -2286.170762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.170762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.234818 (E_RNA) where: Base-Base interactions energy: -1544.686 where: short stacking energy: -655.182 Base-Backbone interact. energy: -0.553 local terms energy: -743.996683 where: bonds (distance) C4'-P energy: -149.031 bonds (distance) P-C4' energy: -117.646 flat angles C4'-P-C4' energy: -160.901 flat angles P-C4'-P energy: -115.946 tors. eta vs tors. theta energy: -200.474 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1953.747308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.747308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.643834 (E_RNA) where: Base-Base interactions energy: -1302.700 where: short stacking energy: -537.040 Base-Backbone interact. energy: -0.429 local terms energy: -663.515421 where: bonds (distance) C4'-P energy: -128.667 bonds (distance) P-C4' energy: -152.221 flat angles C4'-P-C4' energy: -159.128 flat angles P-C4'-P energy: -94.864 tors. eta vs tors. theta energy: -128.635 Dist. restrs. and SS energy: 12.897 (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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1896.144990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.144990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.150746 (E_RNA) where: Base-Base interactions energy: -1288.422 where: short stacking energy: -545.199 Base-Backbone interact. energy: -1.407 local terms energy: -620.321684 where: bonds (distance) C4'-P energy: -132.843 bonds (distance) P-C4' energy: -125.092 flat angles C4'-P-C4' energy: -135.832 flat angles P-C4'-P energy: -73.935 tors. eta vs tors. theta energy: -152.620 Dist. restrs. and SS energy: 14.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1870.427628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.427628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.326070 (E_RNA) where: Base-Base interactions energy: -1282.922 where: short stacking energy: -535.441 Base-Backbone interact. energy: -0.875 local terms energy: -607.529412 where: bonds (distance) C4'-P energy: -124.933 bonds (distance) P-C4' energy: -122.954 flat angles C4'-P-C4' energy: -150.595 flat angles P-C4'-P energy: -79.217 tors. eta vs tors. theta energy: -129.830 Dist. restrs. and SS energy: 20.898 (S_DIST_RNA) chem. 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: -1683.270363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.270363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.733432 (E_RNA) where: Base-Base interactions energy: -1176.436 where: short stacking energy: -479.477 Base-Backbone interact. energy: 3.031 local terms energy: -524.328800 where: bonds (distance) C4'-P energy: -98.844 bonds (distance) P-C4' energy: -109.011 flat angles C4'-P-C4' energy: -127.394 flat angles P-C4'-P energy: -66.248 tors. eta vs tors. theta energy: -122.831 Dist. restrs. and SS energy: 14.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2747.688339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.688339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.103777 (E_RNA) where: Base-Base interactions energy: -1894.250 where: short stacking energy: -811.625 Base-Backbone interact. energy: -1.646 local terms energy: -854.207879 where: bonds (distance) C4'-P energy: -152.185 bonds (distance) P-C4' energy: -161.032 flat angles C4'-P-C4' energy: -169.689 flat angles P-C4'-P energy: -127.760 tors. eta vs tors. theta energy: -243.542 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2659.571057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.571057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.364216 (E_RNA) where: Base-Base interactions energy: -1829.494 where: short stacking energy: -772.917 Base-Backbone interact. energy: -3.144 local terms energy: -830.726209 where: bonds (distance) C4'-P energy: -150.706 bonds (distance) P-C4' energy: -152.739 flat angles C4'-P-C4' energy: -181.300 flat angles P-C4'-P energy: -118.553 tors. eta vs tors. theta energy: -227.428 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2584.845523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.845523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.902163 (E_RNA) where: Base-Base interactions energy: -1806.886 where: short stacking energy: -743.454 Base-Backbone interact. energy: -1.978 local terms energy: -781.038588 where: bonds (distance) C4'-P energy: -130.660 bonds (distance) P-C4' energy: -150.917 flat angles C4'-P-C4' energy: -165.220 flat angles P-C4'-P energy: -120.815 tors. eta vs tors. theta energy: -213.427 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: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2458.778463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.778463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.763022 (E_RNA) where: Base-Base interactions energy: -1708.754 where: short stacking energy: -715.694 Base-Backbone interact. energy: 1.964 local terms energy: -764.973518 where: bonds (distance) C4'-P energy: -156.486 bonds (distance) P-C4' energy: -129.114 flat angles C4'-P-C4' energy: -160.940 flat angles P-C4'-P energy: -109.893 tors. eta vs tors. theta energy: -208.541 Dist. restrs. and SS energy: 12.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2381.434426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.434426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.129867 (E_RNA) where: Base-Base interactions energy: -1614.365 where: short stacking energy: -677.754 Base-Backbone interact. energy: -3.701 local terms energy: -766.064440 where: bonds (distance) C4'-P energy: -138.601 bonds (distance) P-C4' energy: -153.565 flat angles C4'-P-C4' energy: -170.010 flat angles P-C4'-P energy: -103.487 tors. eta vs tors. theta energy: -200.401 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2274.529633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.529633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.541344 (E_RNA) where: Base-Base interactions energy: -1572.078 where: short stacking energy: -636.021 Base-Backbone interact. energy: 1.858 local terms energy: -714.321600 where: bonds (distance) C4'-P energy: -138.240 bonds (distance) P-C4' energy: -146.265 flat angles C4'-P-C4' energy: -154.086 flat angles P-C4'-P energy: -99.312 tors. eta vs tors. theta energy: -176.419 Dist. restrs. and SS energy: 10.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1991.150503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.150503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.273235 (E_RNA) where: Base-Base interactions energy: -1330.514 where: short stacking energy: -561.544 Base-Backbone interact. energy: -2.791 local terms energy: -664.968557 where: bonds (distance) C4'-P energy: -134.176 bonds (distance) P-C4' energy: -152.846 flat angles C4'-P-C4' energy: -139.614 flat angles P-C4'-P energy: -99.536 tors. eta vs tors. theta energy: -138.796 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1892.396843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.396843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.120134 (E_RNA) where: Base-Base interactions energy: -1288.380 where: short stacking energy: -525.678 Base-Backbone interact. energy: 0.732 local terms energy: -612.471898 where: bonds (distance) C4'-P energy: -133.188 bonds (distance) P-C4' energy: -123.953 flat angles C4'-P-C4' energy: -145.735 flat angles P-C4'-P energy: -73.251 tors. eta vs tors. theta energy: -136.346 Dist. restrs. and SS energy: 7.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1754.456446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.456446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.489598 (E_RNA) where: Base-Base interactions energy: -1194.222 where: short stacking energy: -482.840 Base-Backbone interact. energy: 1.345 local terms energy: -592.613330 where: bonds (distance) C4'-P energy: -116.346 bonds (distance) P-C4' energy: -136.065 flat angles C4'-P-C4' energy: -133.636 flat angles P-C4'-P energy: -79.347 tors. eta vs tors. theta energy: -127.219 Dist. restrs. and SS energy: 31.033 (S_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: 180 Temperature: 1.350000 Total energy: -1785.579405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.579405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.716515 (E_RNA) where: Base-Base interactions energy: -1253.337 where: short stacking energy: -506.653 Base-Backbone interact. energy: -0.240 local terms energy: -548.140065 where: bonds (distance) C4'-P energy: -87.840 bonds (distance) P-C4' energy: -127.190 flat angles C4'-P-C4' energy: -122.130 flat angles P-C4'-P energy: -89.204 tors. eta vs tors. theta energy: -121.776 Dist. restrs. and SS energy: 16.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2735.367867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.367867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.040570 (E_RNA) where: Base-Base interactions energy: -1868.490 where: short stacking energy: -816.862 Base-Backbone interact. energy: -1.630 local terms energy: -867.920459 where: bonds (distance) C4'-P energy: -166.260 bonds (distance) P-C4' energy: -159.157 flat angles C4'-P-C4' energy: -180.798 flat angles P-C4'-P energy: -120.904 tors. eta vs tors. theta energy: -240.802 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2664.445914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.445914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.244350 (E_RNA) where: Base-Base interactions energy: -1847.739 where: short stacking energy: -781.429 Base-Backbone interact. energy: -0.003 local terms energy: -820.502744 where: bonds (distance) C4'-P energy: -148.719 bonds (distance) P-C4' energy: -153.204 flat angles C4'-P-C4' energy: -167.739 flat angles P-C4'-P energy: -116.804 tors. eta vs tors. theta energy: -234.037 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2588.699490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.699490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.233461 (E_RNA) where: Base-Base interactions energy: -1813.551 where: short stacking energy: -752.823 Base-Backbone interact. energy: -2.113 local terms energy: -779.569438 where: bonds (distance) C4'-P energy: -145.623 bonds (distance) P-C4' energy: -147.529 flat angles C4'-P-C4' energy: -170.915 flat angles P-C4'-P energy: -108.116 tors. eta vs tors. theta energy: -207.386 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2447.777093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.777093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.890570 (E_RNA) where: Base-Base interactions energy: -1727.220 where: short stacking energy: -727.827 Base-Backbone interact. energy: 0.696 local terms energy: -737.366450 where: bonds (distance) C4'-P energy: -154.717 bonds (distance) P-C4' energy: -133.854 flat angles C4'-P-C4' energy: -156.681 flat angles P-C4'-P energy: -89.640 tors. eta vs tors. theta energy: -202.475 Dist. restrs. and SS energy: 16.113 (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: 181 Temperature: 1.100000 Total energy: -2380.701367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.701367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.409002 (E_RNA) where: Base-Base interactions energy: -1669.258 where: short stacking energy: -712.651 Base-Backbone interact. energy: -2.631 local terms energy: -711.520812 where: bonds (distance) C4'-P energy: -129.799 bonds (distance) P-C4' energy: -136.284 flat angles C4'-P-C4' energy: -149.503 flat angles P-C4'-P energy: -88.802 tors. eta vs tors. theta energy: -207.132 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: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2247.234429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.234429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.173265 (E_RNA) where: Base-Base interactions energy: -1537.268 where: short stacking energy: -640.506 Base-Backbone interact. energy: -5.302 local terms energy: -710.603282 where: bonds (distance) C4'-P energy: -139.576 bonds (distance) P-C4' energy: -162.890 flat angles C4'-P-C4' energy: -149.699 flat angles P-C4'-P energy: -82.204 tors. eta vs tors. theta energy: -176.234 Dist. restrs. and SS energy: 5.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -2007.752276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.752276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.064653 (E_RNA) where: Base-Base interactions energy: -1384.857 where: short stacking energy: -572.596 Base-Backbone interact. energy: 0.763 local terms energy: -631.969910 where: bonds (distance) C4'-P energy: -128.480 bonds (distance) P-C4' energy: -119.050 flat angles C4'-P-C4' energy: -165.687 flat angles P-C4'-P energy: -72.233 tors. eta vs tors. theta energy: -146.521 Dist. restrs. and SS energy: 8.312 (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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1858.134775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.134775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.894394 (E_RNA) where: Base-Base interactions energy: -1267.236 where: short stacking energy: -515.687 Base-Backbone interact. energy: -1.809 local terms energy: -608.849240 where: bonds (distance) C4'-P energy: -115.174 bonds (distance) P-C4' energy: -127.375 flat angles C4'-P-C4' energy: -130.071 flat angles P-C4'-P energy: -102.246 tors. eta vs tors. theta energy: -133.984 Dist. restrs. and SS energy: 19.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1763.890929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.890929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.571731 (E_RNA) where: Base-Base interactions energy: -1226.251 where: short stacking energy: -469.215 Base-Backbone interact. energy: -3.717 local terms energy: -541.604017 where: bonds (distance) C4'-P energy: -115.858 bonds (distance) P-C4' energy: -146.159 flat angles C4'-P-C4' energy: -115.417 flat angles P-C4'-P energy: -66.682 tors. eta vs tors. theta energy: -97.489 Dist. restrs. and SS energy: 7.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1738.444675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.444675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.291520 (E_RNA) where: Base-Base interactions energy: -1199.763 where: short stacking energy: -484.277 Base-Backbone interact. energy: -0.474 local terms energy: -557.054334 where: bonds (distance) C4'-P energy: -117.907 bonds (distance) P-C4' energy: -115.217 flat angles C4'-P-C4' energy: -139.504 flat angles P-C4'-P energy: -65.810 tors. eta vs tors. theta energy: -118.616 Dist. restrs. and SS energy: 18.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2749.875668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.875668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.972533 (E_RNA) where: Base-Base interactions energy: -1884.968 where: short stacking energy: -822.636 Base-Backbone interact. energy: 2.487 local terms energy: -871.491900 where: bonds (distance) C4'-P energy: -164.084 bonds (distance) P-C4' energy: -166.268 flat angles C4'-P-C4' energy: -175.883 flat angles P-C4'-P energy: -119.923 tors. eta vs tors. theta energy: -245.335 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2650.754613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.754613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.005858 (E_RNA) where: Base-Base interactions energy: -1853.177 where: short stacking energy: -771.886 Base-Backbone interact. energy: 3.332 local terms energy: -805.160796 where: bonds (distance) C4'-P energy: -136.985 bonds (distance) P-C4' energy: -148.233 flat angles C4'-P-C4' energy: -174.802 flat angles P-C4'-P energy: -114.551 tors. eta vs tors. theta energy: -230.590 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2616.346066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.346066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.783340 (E_RNA) where: Base-Base interactions energy: -1837.967 where: short stacking energy: -743.845 Base-Backbone interact. energy: -0.593 local terms energy: -780.223310 where: bonds (distance) C4'-P energy: -149.496 bonds (distance) P-C4' energy: -152.846 flat angles C4'-P-C4' energy: -166.107 flat angles P-C4'-P energy: -99.736 tors. eta vs tors. theta energy: -212.039 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2431.305578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.305578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.130827 (E_RNA) where: Base-Base interactions energy: -1683.236 where: short stacking energy: -679.765 Base-Backbone interact. energy: 0.511 local terms energy: -758.405850 where: bonds (distance) C4'-P energy: -154.727 bonds (distance) P-C4' energy: -146.268 flat angles C4'-P-C4' energy: -166.752 flat angles P-C4'-P energy: -93.812 tors. eta vs tors. theta energy: -196.846 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2416.136269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.136269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.820138 (E_RNA) where: Base-Base interactions energy: -1644.593 where: short stacking energy: -685.393 Base-Backbone interact. energy: -2.248 local terms energy: -771.979724 where: bonds (distance) C4'-P energy: -136.450 bonds (distance) P-C4' energy: -144.497 flat angles C4'-P-C4' energy: -168.175 flat angles P-C4'-P energy: -108.572 tors. eta vs tors. theta energy: -214.285 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: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -2253.256073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.256073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.122495 (E_RNA) where: Base-Base interactions energy: -1547.809 where: short stacking energy: -621.763 Base-Backbone interact. energy: 1.377 local terms energy: -712.690499 where: bonds (distance) C4'-P energy: -140.812 bonds (distance) P-C4' energy: -136.484 flat angles C4'-P-C4' energy: -155.006 flat angles P-C4'-P energy: -92.919 tors. eta vs tors. theta energy: -187.470 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -2071.011132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.011132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.588094 (E_RNA) where: Base-Base interactions energy: -1390.294 where: short stacking energy: -602.492 Base-Backbone interact. energy: -2.509 local terms energy: -688.785792 where: bonds (distance) C4'-P energy: -141.791 bonds (distance) P-C4' energy: -127.520 flat angles C4'-P-C4' energy: -156.086 flat angles P-C4'-P energy: -104.126 tors. eta vs tors. theta energy: -159.262 Dist. restrs. and SS energy: 10.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1842.903441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.903441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.250057 (E_RNA) where: Base-Base interactions energy: -1247.547 where: short stacking energy: -506.152 Base-Backbone interact. energy: 0.502 local terms energy: -608.204678 where: bonds (distance) C4'-P energy: -133.135 bonds (distance) P-C4' energy: -131.077 flat angles C4'-P-C4' energy: -131.579 flat angles P-C4'-P energy: -80.303 tors. eta vs tors. theta energy: -132.111 Dist. restrs. and SS energy: 12.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1702.621969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.621969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.099307 (E_RNA) where: Base-Base interactions energy: -1166.737 where: short stacking energy: -446.320 Base-Backbone interact. energy: -2.394 local terms energy: -543.968170 where: bonds (distance) C4'-P energy: -117.100 bonds (distance) P-C4' energy: -149.589 flat angles C4'-P-C4' energy: -114.716 flat angles P-C4'-P energy: -67.750 tors. eta vs tors. theta energy: -94.813 Dist. restrs. and SS energy: 10.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1673.847378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.847378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.705414 (E_RNA) where: Base-Base interactions energy: -1140.599 where: short stacking energy: -437.064 Base-Backbone interact. energy: 0.554 local terms energy: -551.660890 where: bonds (distance) C4'-P energy: -119.144 bonds (distance) P-C4' energy: -127.953 flat angles C4'-P-C4' energy: -144.326 flat angles P-C4'-P energy: -55.837 tors. eta vs tors. theta energy: -104.400 Dist. restrs. and SS energy: 17.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2750.623686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.623686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.903773 (E_RNA) where: Base-Base interactions energy: -1883.506 where: short stacking energy: -810.389 Base-Backbone interact. energy: -2.006 local terms energy: -867.391323 where: bonds (distance) C4'-P energy: -145.383 bonds (distance) P-C4' energy: -165.052 flat angles C4'-P-C4' energy: -180.870 flat angles P-C4'-P energy: -128.873 tors. eta vs tors. theta energy: -247.212 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2649.811020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.811020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.195049 (E_RNA) where: Base-Base interactions energy: -1811.280 where: short stacking energy: -748.865 Base-Backbone interact. energy: 1.564 local terms energy: -846.479159 where: bonds (distance) C4'-P energy: -155.228 bonds (distance) P-C4' energy: -162.610 flat angles C4'-P-C4' energy: -171.906 flat angles P-C4'-P energy: -116.446 tors. eta vs tors. theta energy: -240.288 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2568.067655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.067655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.481319 (E_RNA) where: Base-Base interactions energy: -1746.263 where: short stacking energy: -763.258 Base-Backbone interact. energy: 7.285 local terms energy: -831.503588 where: bonds (distance) C4'-P energy: -157.374 bonds (distance) P-C4' energy: -148.843 flat angles C4'-P-C4' energy: -172.811 flat angles P-C4'-P energy: -114.641 tors. eta vs tors. theta energy: -237.834 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: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2505.786207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.786207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.746190 (E_RNA) where: Base-Base interactions energy: -1714.557 where: short stacking energy: -758.937 Base-Backbone interact. energy: -0.448 local terms energy: -794.741805 where: bonds (distance) C4'-P energy: -133.186 bonds (distance) P-C4' energy: -145.643 flat angles C4'-P-C4' energy: -180.751 flat angles P-C4'-P energy: -115.677 tors. eta vs tors. theta energy: -219.484 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -2379.022325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.022325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.797181 (E_RNA) where: Base-Base interactions energy: -1671.044 where: short stacking energy: -665.413 Base-Backbone interact. energy: 1.552 local terms energy: -722.305038 where: bonds (distance) C4'-P energy: -128.676 bonds (distance) P-C4' energy: -134.929 flat angles C4'-P-C4' energy: -167.287 flat angles P-C4'-P energy: -99.300 tors. eta vs tors. theta energy: -192.113 Dist. restrs. and SS energy: 12.775 (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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2232.279991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.279991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.997490 (E_RNA) where: Base-Base interactions energy: -1553.170 where: short stacking energy: -612.268 Base-Backbone interact. energy: 2.554 local terms energy: -691.381516 where: bonds (distance) C4'-P energy: -151.558 bonds (distance) P-C4' energy: -136.327 flat angles C4'-P-C4' energy: -144.077 flat angles P-C4'-P energy: -92.706 tors. eta vs tors. theta energy: -166.713 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -2042.002891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.002891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.815469 (E_RNA) where: Base-Base interactions energy: -1387.519 where: short stacking energy: -578.961 Base-Backbone interact. energy: -4.599 local terms energy: -655.697898 where: bonds (distance) C4'-P energy: -130.987 bonds (distance) P-C4' energy: -135.702 flat angles C4'-P-C4' energy: -150.122 flat angles P-C4'-P energy: -74.626 tors. eta vs tors. theta energy: -164.261 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1845.278859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.278859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.948349 (E_RNA) where: Base-Base interactions energy: -1234.825 where: short stacking energy: -501.544 Base-Backbone interact. energy: -4.649 local terms energy: -622.474310 where: bonds (distance) C4'-P energy: -144.742 bonds (distance) P-C4' energy: -135.599 flat angles C4'-P-C4' energy: -125.576 flat angles P-C4'-P energy: -88.282 tors. eta vs tors. theta energy: -128.275 Dist. restrs. and SS energy: 16.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1719.163549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.163549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.386841 (E_RNA) where: Base-Base interactions energy: -1186.390 where: short stacking energy: -472.368 Base-Backbone interact. energy: 0.133 local terms energy: -543.129434 where: bonds (distance) C4'-P energy: -94.288 bonds (distance) P-C4' energy: -138.703 flat angles C4'-P-C4' energy: -143.927 flat angles P-C4'-P energy: -63.469 tors. eta vs tors. theta energy: -102.743 Dist. restrs. and SS energy: 10.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1736.669959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.669959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.694149 (E_RNA) where: Base-Base interactions energy: -1209.708 where: short stacking energy: -476.156 Base-Backbone interact. energy: -0.670 local terms energy: -539.316013 where: bonds (distance) C4'-P energy: -108.797 bonds (distance) P-C4' energy: -117.128 flat angles C4'-P-C4' energy: -123.716 flat angles P-C4'-P energy: -78.628 tors. eta vs tors. theta energy: -111.047 Dist. restrs. and SS energy: 13.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2742.192656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.192656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.391786 (E_RNA) where: Base-Base interactions energy: -1869.392 where: short stacking energy: -800.939 Base-Backbone interact. energy: -2.438 local terms energy: -872.561850 where: bonds (distance) C4'-P energy: -159.410 bonds (distance) P-C4' energy: -163.718 flat angles C4'-P-C4' energy: -188.130 flat angles P-C4'-P energy: -116.293 tors. eta vs tors. theta energy: -245.010 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2620.253019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.253019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.587828 (E_RNA) where: Base-Base interactions energy: -1835.971 where: short stacking energy: -752.389 Base-Backbone interact. energy: -0.185 local terms energy: -787.432344 where: bonds (distance) C4'-P energy: -148.298 bonds (distance) P-C4' energy: -140.679 flat angles C4'-P-C4' energy: -165.582 flat angles P-C4'-P energy: -116.078 tors. eta vs tors. theta energy: -216.795 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: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2569.763693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.763693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.471014 (E_RNA) where: Base-Base interactions energy: -1787.809 where: short stacking energy: -755.541 Base-Backbone interact. energy: -3.762 local terms energy: -781.899685 where: bonds (distance) C4'-P energy: -147.078 bonds (distance) P-C4' energy: -144.265 flat angles C4'-P-C4' energy: -171.765 flat angles P-C4'-P energy: -98.644 tors. eta vs tors. theta energy: -220.148 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2417.448080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.448080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.517632 (E_RNA) where: Base-Base interactions energy: -1629.783 where: short stacking energy: -708.037 Base-Backbone interact. energy: -1.308 local terms energy: -790.426756 where: bonds (distance) C4'-P energy: -144.194 bonds (distance) P-C4' energy: -163.630 flat angles C4'-P-C4' energy: -159.470 flat angles P-C4'-P energy: -100.559 tors. eta vs tors. theta energy: -222.574 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: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2402.860436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.860436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.840338 (E_RNA) where: Base-Base interactions energy: -1686.552 where: short stacking energy: -671.427 Base-Backbone interact. energy: -1.943 local terms energy: -726.344964 where: bonds (distance) C4'-P energy: -148.351 bonds (distance) P-C4' energy: -121.041 flat angles C4'-P-C4' energy: -151.084 flat angles P-C4'-P energy: -109.863 tors. eta vs tors. theta energy: -196.005 Dist. restrs. and SS energy: 11.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -2246.850224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.850224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.433486 (E_RNA) where: Base-Base interactions energy: -1553.693 where: short stacking energy: -650.460 Base-Backbone interact. energy: 0.505 local terms energy: -699.245430 where: bonds (distance) C4'-P energy: -128.987 bonds (distance) P-C4' energy: -115.793 flat angles C4'-P-C4' energy: -169.894 flat angles P-C4'-P energy: -93.264 tors. eta vs tors. theta energy: -191.306 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1966.299050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.299050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.104440 (E_RNA) where: Base-Base interactions energy: -1340.308 where: short stacking energy: -558.035 Base-Backbone interact. energy: -3.322 local terms energy: -639.474362 where: bonds (distance) C4'-P energy: -142.908 bonds (distance) P-C4' energy: -119.489 flat angles C4'-P-C4' energy: -121.237 flat angles P-C4'-P energy: -102.965 tors. eta vs tors. theta energy: -152.875 Dist. restrs. and SS energy: 16.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1936.317832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.317832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.489622 (E_RNA) where: Base-Base interactions energy: -1334.115 where: short stacking energy: -553.031 Base-Backbone interact. energy: 4.632 local terms energy: -614.007121 where: bonds (distance) C4'-P energy: -117.489 bonds (distance) P-C4' energy: -142.056 flat angles C4'-P-C4' energy: -131.073 flat angles P-C4'-P energy: -91.953 tors. eta vs tors. theta energy: -131.436 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1764.600763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.600763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.323602 (E_RNA) where: Base-Base interactions energy: -1177.306 where: short stacking energy: -491.471 Base-Backbone interact. energy: 0.204 local terms energy: -604.221222 where: bonds (distance) C4'-P energy: -134.378 bonds (distance) P-C4' energy: -126.545 flat angles C4'-P-C4' energy: -138.106 flat angles P-C4'-P energy: -75.581 tors. eta vs tors. theta energy: -129.611 Dist. restrs. and SS energy: 16.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1685.521929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.521929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.144655 (E_RNA) where: Base-Base interactions energy: -1185.773 where: short stacking energy: -479.056 Base-Backbone interact. energy: -3.854 local terms energy: -517.517482 where: bonds (distance) C4'-P energy: -107.327 bonds (distance) P-C4' energy: -125.107 flat angles C4'-P-C4' energy: -124.103 flat angles P-C4'-P energy: -56.846 tors. eta vs tors. theta energy: -104.135 Dist. restrs. and SS energy: 21.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2779.972884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.972884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.758568 (E_RNA) where: Base-Base interactions energy: -1917.077 where: short stacking energy: -823.533 Base-Backbone interact. energy: -4.914 local terms energy: -859.767231 where: bonds (distance) C4'-P energy: -151.021 bonds (distance) P-C4' energy: -162.592 flat angles C4'-P-C4' energy: -175.765 flat angles P-C4'-P energy: -124.450 tors. eta vs tors. theta energy: -245.939 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: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2652.883261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.883261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.640177 (E_RNA) where: Base-Base interactions energy: -1826.280 where: short stacking energy: -769.044 Base-Backbone interact. energy: -4.269 local terms energy: -825.091870 where: bonds (distance) C4'-P energy: -139.247 bonds (distance) P-C4' energy: -158.695 flat angles C4'-P-C4' energy: -173.729 flat angles P-C4'-P energy: -118.905 tors. eta vs tors. theta energy: -234.515 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: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2584.672500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.672500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.319452 (E_RNA) where: Base-Base interactions energy: -1783.166 where: short stacking energy: -739.689 Base-Backbone interact. energy: 2.186 local terms energy: -808.339221 where: bonds (distance) C4'-P energy: -148.012 bonds (distance) P-C4' energy: -157.859 flat angles C4'-P-C4' energy: -167.202 flat angles P-C4'-P energy: -109.702 tors. eta vs tors. theta energy: -225.565 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2480.180729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.180729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.900699 (E_RNA) where: Base-Base interactions energy: -1723.011 where: short stacking energy: -746.940 Base-Backbone interact. energy: -0.741 local terms energy: -758.148770 where: bonds (distance) C4'-P energy: -127.468 bonds (distance) P-C4' energy: -140.567 flat angles C4'-P-C4' energy: -171.220 flat angles P-C4'-P energy: -108.932 tors. eta vs tors. theta energy: -209.962 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: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -2417.374882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.374882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.572483 (E_RNA) where: Base-Base interactions energy: -1704.017 where: short stacking energy: -649.995 Base-Backbone interact. energy: -4.395 local terms energy: -717.160726 where: bonds (distance) C4'-P energy: -134.006 bonds (distance) P-C4' energy: -128.798 flat angles C4'-P-C4' energy: -146.940 flat angles P-C4'-P energy: -103.933 tors. eta vs tors. theta energy: -203.484 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2219.403522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.403522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.471036 (E_RNA) where: Base-Base interactions energy: -1524.967 where: short stacking energy: -638.154 Base-Backbone interact. energy: -3.026 local terms energy: -700.478225 where: bonds (distance) C4'-P energy: -123.822 bonds (distance) P-C4' energy: -134.104 flat angles C4'-P-C4' energy: -146.475 flat angles P-C4'-P energy: -112.058 tors. eta vs tors. theta energy: -184.019 Dist. restrs. and SS energy: 9.068 (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: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -2002.208055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.208055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.447101 (E_RNA) where: Base-Base interactions energy: -1399.134 where: short stacking energy: -553.017 Base-Backbone interact. energy: -3.903 local terms energy: -616.409934 where: bonds (distance) C4'-P energy: -114.187 bonds (distance) P-C4' energy: -123.433 flat angles C4'-P-C4' energy: -143.319 flat angles P-C4'-P energy: -91.139 tors. eta vs tors. theta energy: -144.332 Dist. restrs. and SS energy: 17.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1875.544804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.544804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.122132 (E_RNA) where: Base-Base interactions energy: -1298.710 where: short stacking energy: -488.763 Base-Backbone interact. energy: -3.154 local terms energy: -580.258673 where: bonds (distance) C4'-P energy: -114.835 bonds (distance) P-C4' energy: -119.985 flat angles C4'-P-C4' energy: -136.363 flat angles P-C4'-P energy: -78.837 tors. eta vs tors. theta energy: -130.239 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: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1872.484901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.484901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.209102 (E_RNA) where: Base-Base interactions energy: -1285.269 where: short stacking energy: -509.319 Base-Backbone interact. energy: 0.158 local terms energy: -597.097947 where: bonds (distance) C4'-P energy: -133.408 bonds (distance) P-C4' energy: -114.834 flat angles C4'-P-C4' energy: -144.018 flat angles P-C4'-P energy: -77.874 tors. eta vs tors. theta energy: -126.964 Dist. restrs. and SS energy: 9.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1661.219238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.219238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.220627 (E_RNA) where: Base-Base interactions energy: -1125.936 where: short stacking energy: -458.558 Base-Backbone interact. energy: -0.413 local terms energy: -551.871350 where: bonds (distance) C4'-P energy: -122.669 bonds (distance) P-C4' energy: -121.269 flat angles C4'-P-C4' energy: -124.571 flat angles P-C4'-P energy: -72.241 tors. eta vs tors. theta energy: -111.122 Dist. restrs. and SS energy: 17.001 (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: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2767.251341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.251341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.740825 (E_RNA) where: Base-Base interactions energy: -1909.050 where: short stacking energy: -822.529 Base-Backbone interact. energy: -0.986 local terms energy: -857.704555 where: bonds (distance) C4'-P energy: -151.215 bonds (distance) P-C4' energy: -158.179 flat angles C4'-P-C4' energy: -177.102 flat angles P-C4'-P energy: -122.010 tors. eta vs tors. theta energy: -249.198 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2593.242598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.242598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.899824 (E_RNA) where: Base-Base interactions energy: -1796.020 where: short stacking energy: -762.193 Base-Backbone interact. energy: 7.057 local terms energy: -807.937117 where: bonds (distance) C4'-P energy: -157.958 bonds (distance) P-C4' energy: -140.830 flat angles C4'-P-C4' energy: -179.106 flat angles P-C4'-P energy: -113.315 tors. eta vs tors. theta energy: -216.728 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: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2589.049457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.049457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.299662 (E_RNA) where: Base-Base interactions energy: -1803.161 where: short stacking energy: -742.701 Base-Backbone interact. energy: -0.341 local terms energy: -792.797396 where: bonds (distance) C4'-P energy: -147.719 bonds (distance) P-C4' energy: -150.852 flat angles C4'-P-C4' energy: -172.364 flat angles P-C4'-P energy: -107.035 tors. eta vs tors. theta energy: -214.828 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2420.329464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.329464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.862595 (E_RNA) where: Base-Base interactions energy: -1671.711 where: short stacking energy: -679.109 Base-Backbone interact. energy: -3.865 local terms energy: -747.286872 where: bonds (distance) C4'-P energy: -151.122 bonds (distance) P-C4' energy: -135.662 flat angles C4'-P-C4' energy: -155.422 flat angles P-C4'-P energy: -113.997 tors. eta vs tors. theta energy: -191.084 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2455.680281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.680281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.341716 (E_RNA) where: Base-Base interactions energy: -1731.400 where: short stacking energy: -647.307 Base-Backbone interact. energy: 1.770 local terms energy: -735.711212 where: bonds (distance) C4'-P energy: -143.114 bonds (distance) P-C4' energy: -140.581 flat angles C4'-P-C4' energy: -157.531 flat angles P-C4'-P energy: -114.248 tors. eta vs tors. theta energy: -180.237 Dist. restrs. and SS energy: 9.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2229.379204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.379204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.007505 (E_RNA) where: Base-Base interactions energy: -1532.723 where: short stacking energy: -629.544 Base-Backbone interact. energy: 0.382 local terms energy: -702.666641 where: bonds (distance) C4'-P energy: -148.335 bonds (distance) P-C4' energy: -120.693 flat angles C4'-P-C4' energy: -150.094 flat angles P-C4'-P energy: -96.771 tors. eta vs tors. theta energy: -186.774 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1998.278999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.278999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.574108 (E_RNA) where: Base-Base interactions energy: -1375.195 where: short stacking energy: -565.159 Base-Backbone interact. energy: 2.641 local terms energy: -642.020048 where: bonds (distance) C4'-P energy: -133.144 bonds (distance) P-C4' energy: -149.785 flat angles C4'-P-C4' energy: -136.555 flat angles P-C4'-P energy: -79.720 tors. eta vs tors. theta energy: -142.816 Dist. restrs. and SS energy: 16.295 (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: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1910.541328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.541328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.346509 (E_RNA) where: Base-Base interactions energy: -1312.092 where: short stacking energy: -507.189 Base-Backbone interact. energy: -0.050 local terms energy: -612.204365 where: bonds (distance) C4'-P energy: -133.153 bonds (distance) P-C4' energy: -118.027 flat angles C4'-P-C4' energy: -143.216 flat angles P-C4'-P energy: -83.513 tors. eta vs tors. theta energy: -134.295 Dist. restrs. and SS energy: 13.805 (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: 186 Temperature: 1.300000 Total energy: -1834.711275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.711275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.363820 (E_RNA) where: Base-Base interactions energy: -1272.418 where: short stacking energy: -529.092 Base-Backbone interact. energy: 8.270 local terms energy: -587.215954 where: bonds (distance) C4'-P energy: -121.870 bonds (distance) P-C4' energy: -125.088 flat angles C4'-P-C4' energy: -130.209 flat angles P-C4'-P energy: -88.950 tors. eta vs tors. theta energy: -121.098 Dist. restrs. and SS energy: 16.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1656.212369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.212369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.878902 (E_RNA) where: Base-Base interactions energy: -1146.288 where: short stacking energy: -489.068 Base-Backbone interact. energy: -2.381 local terms energy: -526.210350 where: bonds (distance) C4'-P energy: -122.455 bonds (distance) P-C4' energy: -94.800 flat angles C4'-P-C4' energy: -112.837 flat angles P-C4'-P energy: -89.854 tors. eta vs tors. theta energy: -106.264 Dist. restrs. and SS energy: 18.667 (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: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2757.760851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.760851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.576882 (E_RNA) where: Base-Base interactions energy: -1916.632 where: short stacking energy: -837.637 Base-Backbone interact. energy: -5.428 local terms energy: -837.517101 where: bonds (distance) C4'-P energy: -126.239 bonds (distance) P-C4' energy: -151.462 flat angles C4'-P-C4' energy: -188.341 flat angles P-C4'-P energy: -128.672 tors. eta vs tors. theta energy: -242.804 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: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2661.224602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.224602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.361814 (E_RNA) where: Base-Base interactions energy: -1824.954 where: short stacking energy: -757.845 Base-Backbone interact. energy: -1.431 local terms energy: -839.976342 where: bonds (distance) C4'-P energy: -157.272 bonds (distance) P-C4' energy: -155.803 flat angles C4'-P-C4' energy: -183.322 flat angles P-C4'-P energy: -117.114 tors. eta vs tors. theta energy: -226.466 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: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2527.770352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.770352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.135419 (E_RNA) where: Base-Base interactions energy: -1746.034 where: short stacking energy: -720.641 Base-Backbone interact. energy: -2.503 local terms energy: -781.598801 where: bonds (distance) C4'-P energy: -151.773 bonds (distance) P-C4' energy: -148.774 flat angles C4'-P-C4' energy: -161.273 flat angles P-C4'-P energy: -101.013 tors. eta vs tors. theta energy: -218.766 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2439.813583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.813583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.232397 (E_RNA) where: Base-Base interactions energy: -1686.253 where: short stacking energy: -711.296 Base-Backbone interact. energy: 1.068 local terms energy: -757.047812 where: bonds (distance) C4'-P energy: -139.564 bonds (distance) P-C4' energy: -134.794 flat angles C4'-P-C4' energy: -167.210 flat angles P-C4'-P energy: -101.219 tors. eta vs tors. theta energy: -214.261 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: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2393.859496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.859496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.534502 (E_RNA) where: Base-Base interactions energy: -1671.957 where: short stacking energy: -676.903 Base-Backbone interact. energy: -3.244 local terms energy: -730.333656 where: bonds (distance) C4'-P energy: -137.274 bonds (distance) P-C4' energy: -147.129 flat angles C4'-P-C4' energy: -154.820 flat angles P-C4'-P energy: -103.203 tors. eta vs tors. theta energy: -187.908 Dist. restrs. and SS energy: 11.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2229.191383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.191383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.365677 (E_RNA) where: Base-Base interactions energy: -1547.872 where: short stacking energy: -645.169 Base-Backbone interact. energy: 3.148 local terms energy: -692.641077 where: bonds (distance) C4'-P energy: -128.306 bonds (distance) P-C4' energy: -114.898 flat angles C4'-P-C4' energy: -171.065 flat angles P-C4'-P energy: -99.984 tors. eta vs tors. theta energy: -178.388 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -2013.998528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.998528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.857769 (E_RNA) where: Base-Base interactions energy: -1369.453 where: short stacking energy: -553.949 Base-Backbone interact. energy: -4.319 local terms energy: -651.086528 where: bonds (distance) C4'-P energy: -116.907 bonds (distance) P-C4' energy: -151.288 flat angles C4'-P-C4' energy: -144.878 flat angles P-C4'-P energy: -85.618 tors. eta vs tors. theta energy: -152.395 Dist. restrs. and SS energy: 10.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1921.896734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.896734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.385205 (E_RNA) where: Base-Base interactions energy: -1284.767 where: short stacking energy: -506.906 Base-Backbone interact. energy: 4.411 local terms energy: -650.029158 where: bonds (distance) C4'-P energy: -143.028 bonds (distance) P-C4' energy: -139.282 flat angles C4'-P-C4' energy: -121.848 flat angles P-C4'-P energy: -94.931 tors. eta vs tors. theta energy: -150.940 Dist. restrs. and SS energy: 8.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1794.437714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.437714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.886268 (E_RNA) where: Base-Base interactions energy: -1245.701 where: short stacking energy: -502.111 Base-Backbone interact. energy: 1.946 local terms energy: -564.130639 where: bonds (distance) C4'-P energy: -121.893 bonds (distance) P-C4' energy: -110.140 flat angles C4'-P-C4' energy: -122.367 flat angles P-C4'-P energy: -90.611 tors. eta vs tors. theta energy: -119.120 Dist. restrs. and SS energy: 13.449 (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: 187 Temperature: 1.350000 Total energy: -1714.409145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.409145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.590750 (E_RNA) where: Base-Base interactions energy: -1168.517 where: short stacking energy: -487.469 Base-Backbone interact. energy: -0.659 local terms energy: -564.414890 where: bonds (distance) C4'-P energy: -101.731 bonds (distance) P-C4' energy: -121.214 flat angles C4'-P-C4' energy: -131.080 flat angles P-C4'-P energy: -84.614 tors. eta vs tors. theta energy: -125.776 Dist. restrs. and SS energy: 19.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2756.923672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.923672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.023743 (E_RNA) where: Base-Base interactions energy: -1886.390 where: short stacking energy: -821.341 Base-Backbone interact. energy: -1.151 local terms energy: -871.483050 where: bonds (distance) C4'-P energy: -156.963 bonds (distance) P-C4' energy: -153.642 flat angles C4'-P-C4' energy: -180.360 flat angles P-C4'-P energy: -127.010 tors. eta vs tors. theta energy: -253.509 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: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2650.886725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.886725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.062224 (E_RNA) where: Base-Base interactions energy: -1842.298 where: short stacking energy: -754.229 Base-Backbone interact. energy: -2.973 local terms energy: -810.791359 where: bonds (distance) C4'-P energy: -147.428 bonds (distance) P-C4' energy: -156.924 flat angles C4'-P-C4' energy: -165.889 flat angles P-C4'-P energy: -112.566 tors. eta vs tors. theta energy: -227.984 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2552.517873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.517873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.237192 (E_RNA) where: Base-Base interactions energy: -1762.003 where: short stacking energy: -744.202 Base-Backbone interact. energy: -3.559 local terms energy: -789.675644 where: bonds (distance) C4'-P energy: -142.572 bonds (distance) P-C4' energy: -156.700 flat angles C4'-P-C4' energy: -161.554 flat angles P-C4'-P energy: -109.029 tors. eta vs tors. theta energy: -219.820 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: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2451.520631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.520631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.069210 (E_RNA) where: Base-Base interactions energy: -1682.779 where: short stacking energy: -698.688 Base-Backbone interact. energy: -1.403 local terms energy: -769.886524 where: bonds (distance) C4'-P energy: -155.772 bonds (distance) P-C4' energy: -135.840 flat angles C4'-P-C4' energy: -158.415 flat angles P-C4'-P energy: -111.726 tors. eta vs tors. theta energy: -208.133 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2385.209873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.209873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.904229 (E_RNA) where: Base-Base interactions energy: -1656.137 where: short stacking energy: -672.067 Base-Backbone interact. energy: -2.817 local terms energy: -739.949847 where: bonds (distance) C4'-P energy: -145.194 bonds (distance) P-C4' energy: -137.293 flat angles C4'-P-C4' energy: -167.992 flat angles P-C4'-P energy: -102.483 tors. eta vs tors. theta energy: -186.988 Dist. restrs. and SS energy: 13.694 (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: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2262.357605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.357605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.322613 (E_RNA) where: Base-Base interactions energy: -1548.124 where: short stacking energy: -666.143 Base-Backbone interact. energy: 3.778 local terms energy: -730.976402 where: bonds (distance) C4'-P energy: -129.020 bonds (distance) P-C4' energy: -153.735 flat angles C4'-P-C4' energy: -158.820 flat angles P-C4'-P energy: -104.123 tors. eta vs tors. theta energy: -185.279 Dist. restrs. and SS energy: 12.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1993.992962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.992962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.995963 (E_RNA) where: Base-Base interactions energy: -1377.712 where: short stacking energy: -551.997 Base-Backbone interact. energy: 4.820 local terms energy: -642.103943 where: bonds (distance) C4'-P energy: -118.323 bonds (distance) P-C4' energy: -156.679 flat angles C4'-P-C4' energy: -144.477 flat angles P-C4'-P energy: -94.067 tors. eta vs tors. theta energy: -128.559 Dist. restrs. and SS energy: 21.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1927.075267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.075267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.927919 (E_RNA) where: Base-Base interactions energy: -1324.947 where: short stacking energy: -509.035 Base-Backbone interact. energy: -2.485 local terms energy: -603.496121 where: bonds (distance) C4'-P energy: -118.908 bonds (distance) P-C4' energy: -129.822 flat angles C4'-P-C4' energy: -139.202 flat angles P-C4'-P energy: -71.609 tors. eta vs tors. theta energy: -143.955 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1826.866619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.866619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.957226 (E_RNA) where: Base-Base interactions energy: -1288.704 where: short stacking energy: -523.423 Base-Backbone interact. energy: -0.413 local terms energy: -551.840562 where: bonds (distance) C4'-P energy: -99.215 bonds (distance) P-C4' energy: -123.692 flat angles C4'-P-C4' energy: -138.559 flat angles P-C4'-P energy: -79.291 tors. eta vs tors. theta energy: -111.083 Dist. restrs. and SS energy: 14.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1652.313278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.313278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.628723 (E_RNA) where: Base-Base interactions energy: -1146.761 where: short stacking energy: -473.244 Base-Backbone interact. energy: 0.733 local terms energy: -520.600583 where: bonds (distance) C4'-P energy: -93.141 bonds (distance) P-C4' energy: -133.574 flat angles C4'-P-C4' energy: -123.985 flat angles P-C4'-P energy: -67.688 tors. eta vs tors. theta energy: -102.213 Dist. restrs. and SS energy: 14.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2737.812975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.812975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.905508 (E_RNA) where: Base-Base interactions energy: -1888.101 where: short stacking energy: -814.166 Base-Backbone interact. energy: 3.635 local terms energy: -855.439484 where: bonds (distance) C4'-P energy: -148.798 bonds (distance) P-C4' energy: -155.795 flat angles C4'-P-C4' energy: -171.388 flat angles P-C4'-P energy: -133.032 tors. eta vs tors. theta energy: -246.427 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: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2635.964961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.964961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.414807 (E_RNA) where: Base-Base interactions energy: -1838.778 where: short stacking energy: -760.524 Base-Backbone interact. energy: -3.879 local terms energy: -799.758129 where: bonds (distance) C4'-P energy: -153.244 bonds (distance) P-C4' energy: -130.746 flat angles C4'-P-C4' energy: -170.407 flat angles P-C4'-P energy: -116.400 tors. eta vs tors. theta energy: -228.961 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2563.240797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.240797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.427179 (E_RNA) where: Base-Base interactions energy: -1758.737 where: short stacking energy: -755.635 Base-Backbone interact. energy: 1.545 local terms energy: -807.235798 where: bonds (distance) C4'-P energy: -143.015 bonds (distance) P-C4' energy: -142.231 flat angles C4'-P-C4' energy: -172.910 flat angles P-C4'-P energy: -115.864 tors. eta vs tors. theta energy: -233.217 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2456.262829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.262829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.871835 (E_RNA) where: Base-Base interactions energy: -1692.241 where: short stacking energy: -707.212 Base-Backbone interact. energy: 1.541 local terms energy: -769.172321 where: bonds (distance) C4'-P energy: -138.496 bonds (distance) P-C4' energy: -152.018 flat angles C4'-P-C4' energy: -169.239 flat angles P-C4'-P energy: -102.978 tors. eta vs tors. theta energy: -206.440 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: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2371.894171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.894171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.786429 (E_RNA) where: Base-Base interactions energy: -1662.008 where: short stacking energy: -676.541 Base-Backbone interact. energy: 0.425 local terms energy: -723.202566 where: bonds (distance) C4'-P energy: -130.967 bonds (distance) P-C4' energy: -142.164 flat angles C4'-P-C4' energy: -165.423 flat angles P-C4'-P energy: -86.745 tors. eta vs tors. theta energy: -197.905 Dist. restrs. and SS energy: 12.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -2236.781613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.781613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.821741 (E_RNA) where: Base-Base interactions energy: -1545.860 where: short stacking energy: -645.860 Base-Backbone interact. energy: -2.358 local terms energy: -694.603342 where: bonds (distance) C4'-P energy: -127.741 bonds (distance) P-C4' energy: -133.906 flat angles C4'-P-C4' energy: -135.278 flat angles P-C4'-P energy: -109.524 tors. eta vs tors. theta energy: -188.155 Dist. restrs. and SS energy: 6.040 (S_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: 189 Temperature: 1.200000 Total energy: -1958.387927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.387927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.946108 (E_RNA) where: Base-Base interactions energy: -1343.027 where: short stacking energy: -535.685 Base-Backbone interact. energy: -3.093 local terms energy: -628.825634 where: bonds (distance) C4'-P energy: -134.252 bonds (distance) P-C4' energy: -151.886 flat angles C4'-P-C4' energy: -141.187 flat angles P-C4'-P energy: -82.620 tors. eta vs tors. theta energy: -118.881 Dist. restrs. and SS energy: 16.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1933.472656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.472656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.536945 (E_RNA) where: Base-Base interactions energy: -1309.041 where: short stacking energy: -543.540 Base-Backbone interact. energy: -0.577 local terms energy: -633.918684 where: bonds (distance) C4'-P energy: -132.529 bonds (distance) P-C4' energy: -137.612 flat angles C4'-P-C4' energy: -144.840 flat angles P-C4'-P energy: -76.258 tors. eta vs tors. theta energy: -142.681 Dist. restrs. and SS energy: 10.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1799.600119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.600119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.492516 (E_RNA) where: Base-Base interactions energy: -1233.859 where: short stacking energy: -513.082 Base-Backbone interact. energy: 3.034 local terms energy: -579.667024 where: bonds (distance) C4'-P energy: -104.698 bonds (distance) P-C4' energy: -108.597 flat angles C4'-P-C4' energy: -140.681 flat angles P-C4'-P energy: -97.518 tors. eta vs tors. theta energy: -128.172 Dist. restrs. and SS energy: 10.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1665.263120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.263120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.483242 (E_RNA) where: Base-Base interactions energy: -1137.749 where: short stacking energy: -420.085 Base-Backbone interact. energy: 3.924 local terms energy: -544.658273 where: bonds (distance) C4'-P energy: -126.781 bonds (distance) P-C4' energy: -128.923 flat angles C4'-P-C4' energy: -117.848 flat angles P-C4'-P energy: -73.938 tors. eta vs tors. theta energy: -97.168 Dist. restrs. and SS energy: 13.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2775.331183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.331183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.113528 (E_RNA) where: Base-Base interactions energy: -1916.696 where: short stacking energy: -838.665 Base-Backbone interact. energy: -0.556 local terms energy: -859.861217 where: bonds (distance) C4'-P energy: -145.728 bonds (distance) P-C4' energy: -174.691 flat angles C4'-P-C4' energy: -178.656 flat angles P-C4'-P energy: -113.695 tors. eta vs tors. theta energy: -247.091 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: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2636.325436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.325436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.928492 (E_RNA) where: Base-Base interactions energy: -1818.662 where: short stacking energy: -755.307 Base-Backbone interact. energy: -3.784 local terms energy: -816.482456 where: bonds (distance) C4'-P energy: -142.669 bonds (distance) P-C4' energy: -163.492 flat angles C4'-P-C4' energy: -172.337 flat angles P-C4'-P energy: -123.531 tors. eta vs tors. theta energy: -214.453 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2601.820311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.820311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.798413 (E_RNA) where: Base-Base interactions energy: -1818.959 where: short stacking energy: -736.310 Base-Backbone interact. energy: -0.214 local terms energy: -785.625475 where: bonds (distance) C4'-P energy: -147.112 bonds (distance) P-C4' energy: -140.708 flat angles C4'-P-C4' energy: -164.986 flat angles P-C4'-P energy: -112.931 tors. eta vs tors. theta energy: -219.888 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: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2457.183973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.183973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.638638 (E_RNA) where: Base-Base interactions energy: -1706.348 where: short stacking energy: -719.405 Base-Backbone interact. energy: -1.794 local terms energy: -751.496474 where: bonds (distance) C4'-P energy: -147.800 bonds (distance) P-C4' energy: -134.362 flat angles C4'-P-C4' energy: -166.309 flat angles P-C4'-P energy: -99.808 tors. eta vs tors. theta energy: -203.217 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2341.397048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.397048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.452696 (E_RNA) where: Base-Base interactions energy: -1639.868 where: short stacking energy: -695.389 Base-Backbone interact. energy: -2.406 local terms energy: -717.178938 where: bonds (distance) C4'-P energy: -141.013 bonds (distance) P-C4' energy: -124.675 flat angles C4'-P-C4' energy: -153.020 flat angles P-C4'-P energy: -99.319 tors. eta vs tors. theta energy: -199.152 Dist. restrs. and SS energy: 18.056 (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: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2224.018401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.018401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.372968 (E_RNA) where: Base-Base interactions energy: -1526.453 where: short stacking energy: -644.681 Base-Backbone interact. energy: -4.019 local terms energy: -702.901506 where: bonds (distance) C4'-P energy: -120.333 bonds (distance) P-C4' energy: -149.777 flat angles C4'-P-C4' energy: -156.208 flat angles P-C4'-P energy: -84.384 tors. eta vs tors. theta energy: -192.200 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1970.809476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.809476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.944705 (E_RNA) where: Base-Base interactions energy: -1370.701 where: short stacking energy: -516.814 Base-Backbone interact. energy: -2.656 local terms energy: -608.588239 where: bonds (distance) C4'-P energy: -134.045 bonds (distance) P-C4' energy: -129.727 flat angles C4'-P-C4' energy: -140.874 flat angles P-C4'-P energy: -74.485 tors. eta vs tors. theta energy: -129.457 Dist. restrs. and SS energy: 11.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1970.604714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.604714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.462555 (E_RNA) where: Base-Base interactions energy: -1322.068 where: short stacking energy: -563.516 Base-Backbone interact. energy: -0.880 local terms energy: -660.514241 where: bonds (distance) C4'-P energy: -138.450 bonds (distance) P-C4' energy: -136.255 flat angles C4'-P-C4' energy: -141.517 flat angles P-C4'-P energy: -98.606 tors. eta vs tors. theta energy: -145.685 Dist. restrs. and SS energy: 12.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1844.504377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.504377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.408211 (E_RNA) where: Base-Base interactions energy: -1274.103 where: short stacking energy: -539.237 Base-Backbone interact. energy: -2.925 local terms energy: -579.380344 where: bonds (distance) C4'-P energy: -121.235 bonds (distance) P-C4' energy: -111.590 flat angles C4'-P-C4' energy: -141.414 flat angles P-C4'-P energy: -81.960 tors. eta vs tors. theta energy: -123.181 Dist. restrs. and SS energy: 11.904 (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: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1687.927103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.927103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.464773 (E_RNA) where: Base-Base interactions energy: -1147.006 where: short stacking energy: -466.307 Base-Backbone interact. energy: -1.176 local terms energy: -559.281968 where: bonds (distance) C4'-P energy: -104.457 bonds (distance) P-C4' energy: -132.809 flat angles C4'-P-C4' energy: -144.858 flat angles P-C4'-P energy: -74.416 tors. eta vs tors. theta energy: -102.741 Dist. restrs. and SS energy: 19.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2775.642279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.642279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.847544 (E_RNA) where: Base-Base interactions energy: -1905.152 where: short stacking energy: -823.002 Base-Backbone interact. energy: -0.044 local terms energy: -872.652047 where: bonds (distance) C4'-P energy: -150.441 bonds (distance) P-C4' energy: -167.078 flat angles C4'-P-C4' energy: -177.324 flat angles P-C4'-P energy: -125.145 tors. eta vs tors. theta energy: -252.663 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: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2657.178495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.178495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.352793 (E_RNA) where: Base-Base interactions energy: -1831.940 where: short stacking energy: -781.146 Base-Backbone interact. energy: 2.338 local terms energy: -829.750539 where: bonds (distance) C4'-P energy: -156.271 bonds (distance) P-C4' energy: -159.238 flat angles C4'-P-C4' energy: -179.350 flat angles P-C4'-P energy: -108.082 tors. eta vs tors. theta energy: -226.810 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2572.955239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.955239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.416880 (E_RNA) where: Base-Base interactions energy: -1787.007 where: short stacking energy: -760.293 Base-Backbone interact. energy: -2.662 local terms energy: -788.748575 where: bonds (distance) C4'-P energy: -143.748 bonds (distance) P-C4' energy: -146.169 flat angles C4'-P-C4' energy: -169.518 flat angles P-C4'-P energy: -110.570 tors. eta vs tors. theta energy: -218.744 Dist. restrs. and SS energy: 5.462 (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: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2469.737410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.737410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.436565 (E_RNA) where: Base-Base interactions energy: -1692.057 where: short stacking energy: -732.147 Base-Backbone interact. energy: -4.764 local terms energy: -775.615138 where: bonds (distance) C4'-P energy: -136.913 bonds (distance) P-C4' energy: -159.410 flat angles C4'-P-C4' energy: -171.903 flat angles P-C4'-P energy: -96.101 tors. eta vs tors. theta energy: -211.288 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2335.272800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.272800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.325892 (E_RNA) where: Base-Base interactions energy: -1600.701 where: short stacking energy: -667.697 Base-Backbone interact. energy: 1.119 local terms energy: -747.743583 where: bonds (distance) C4'-P energy: -132.732 bonds (distance) P-C4' energy: -149.663 flat angles C4'-P-C4' energy: -173.348 flat angles P-C4'-P energy: -97.761 tors. eta vs tors. theta energy: -194.239 Dist. restrs. and SS energy: 12.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -2210.971487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.971487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.712210 (E_RNA) where: Base-Base interactions energy: -1495.963 where: short stacking energy: -631.186 Base-Backbone interact. energy: 1.328 local terms energy: -722.077017 where: bonds (distance) C4'-P energy: -118.034 bonds (distance) P-C4' energy: -167.014 flat angles C4'-P-C4' energy: -155.646 flat angles P-C4'-P energy: -101.001 tors. eta vs tors. theta energy: -180.381 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -2016.756702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.756702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.671709 (E_RNA) where: Base-Base interactions energy: -1371.836 where: short stacking energy: -570.965 Base-Backbone interact. energy: -0.798 local terms energy: -648.038030 where: bonds (distance) C4'-P energy: -120.708 bonds (distance) P-C4' energy: -120.963 flat angles C4'-P-C4' energy: -154.731 flat angles P-C4'-P energy: -95.909 tors. eta vs tors. theta energy: -155.728 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: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1972.531153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.531153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.194729 (E_RNA) where: Base-Base interactions energy: -1360.893 where: short stacking energy: -576.969 Base-Backbone interact. energy: -2.799 local terms energy: -624.501956 where: bonds (distance) C4'-P energy: -120.849 bonds (distance) P-C4' energy: -120.625 flat angles C4'-P-C4' energy: -134.938 flat angles P-C4'-P energy: -93.189 tors. eta vs tors. theta energy: -154.901 Dist. restrs. and SS energy: 15.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1833.269862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.269862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.248854 (E_RNA) where: Base-Base interactions energy: -1241.363 where: short stacking energy: -486.173 Base-Backbone interact. energy: 0.846 local terms energy: -604.731492 where: bonds (distance) C4'-P energy: -139.574 bonds (distance) P-C4' energy: -131.115 flat angles C4'-P-C4' energy: -126.575 flat angles P-C4'-P energy: -75.598 tors. eta vs tors. theta energy: -131.869 Dist. restrs. and SS energy: 11.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1677.646934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.646934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.664509 (E_RNA) where: Base-Base interactions energy: -1168.423 where: short stacking energy: -460.676 Base-Backbone interact. energy: 1.400 local terms energy: -517.641141 where: bonds (distance) C4'-P energy: -124.005 bonds (distance) P-C4' energy: -104.762 flat angles C4'-P-C4' energy: -111.371 flat angles P-C4'-P energy: -76.703 tors. eta vs tors. theta energy: -100.800 Dist. restrs. and SS energy: 7.018 (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: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2778.061388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.061388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.018439 (E_RNA) where: Base-Base interactions energy: -1899.165 where: short stacking energy: -818.880 Base-Backbone interact. energy: -2.304 local terms energy: -878.549741 where: bonds (distance) C4'-P energy: -152.010 bonds (distance) P-C4' energy: -153.863 flat angles C4'-P-C4' energy: -187.026 flat angles P-C4'-P energy: -131.936 tors. eta vs tors. theta energy: -253.715 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: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2647.599980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.599980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.854712 (E_RNA) where: Base-Base interactions energy: -1832.481 where: short stacking energy: -780.075 Base-Backbone interact. energy: -2.964 local terms energy: -816.409027 where: bonds (distance) C4'-P energy: -159.458 bonds (distance) P-C4' energy: -152.071 flat angles C4'-P-C4' energy: -167.371 flat angles P-C4'-P energy: -111.054 tors. eta vs tors. theta energy: -226.455 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: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2521.981712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.981712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.139915 (E_RNA) where: Base-Base interactions energy: -1751.502 where: short stacking energy: -720.253 Base-Backbone interact. energy: 1.066 local terms energy: -777.704565 where: bonds (distance) C4'-P energy: -143.136 bonds (distance) P-C4' energy: -148.147 flat angles C4'-P-C4' energy: -172.493 flat angles P-C4'-P energy: -123.559 tors. eta vs tors. theta energy: -190.370 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2524.448620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.448620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.401016 (E_RNA) where: Base-Base interactions energy: -1734.252 where: short stacking energy: -772.502 Base-Backbone interact. energy: -3.893 local terms energy: -789.255384 where: bonds (distance) C4'-P energy: -140.749 bonds (distance) P-C4' energy: -153.362 flat angles C4'-P-C4' energy: -157.850 flat angles P-C4'-P energy: -104.729 tors. eta vs tors. theta energy: -232.566 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: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2369.081178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.081178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.640260 (E_RNA) where: Base-Base interactions energy: -1639.266 where: short stacking energy: -671.880 Base-Backbone interact. energy: -0.985 local terms energy: -741.389842 where: bonds (distance) C4'-P energy: -146.968 bonds (distance) P-C4' energy: -124.226 flat angles C4'-P-C4' energy: -163.426 flat angles P-C4'-P energy: -99.743 tors. eta vs tors. theta energy: -207.027 Dist. restrs. and SS energy: 12.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -2147.659707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.659707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.694441 (E_RNA) where: Base-Base interactions energy: -1487.301 where: short stacking energy: -614.490 Base-Backbone interact. energy: -5.147 local terms energy: -662.246938 where: bonds (distance) C4'-P energy: -114.056 bonds (distance) P-C4' energy: -129.487 flat angles C4'-P-C4' energy: -163.239 flat angles P-C4'-P energy: -81.353 tors. eta vs tors. theta energy: -174.112 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1956.946552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.946552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.301597 (E_RNA) where: Base-Base interactions energy: -1328.142 where: short stacking energy: -544.870 Base-Backbone interact. energy: -0.543 local terms energy: -639.616365 where: bonds (distance) C4'-P energy: -129.349 bonds (distance) P-C4' energy: -146.108 flat angles C4'-P-C4' energy: -149.831 flat angles P-C4'-P energy: -90.942 tors. eta vs tors. theta energy: -123.387 Dist. restrs. and SS energy: 11.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1942.577408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.577408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.029025 (E_RNA) where: Base-Base interactions energy: -1349.286 where: short stacking energy: -532.134 Base-Backbone interact. energy: 6.431 local terms energy: -608.174287 where: bonds (distance) C4'-P energy: -111.948 bonds (distance) P-C4' energy: -124.806 flat angles C4'-P-C4' energy: -137.997 flat angles P-C4'-P energy: -98.499 tors. eta vs tors. theta energy: -134.926 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1852.755075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.755075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.491967 (E_RNA) where: Base-Base interactions energy: -1297.210 where: short stacking energy: -532.000 Base-Backbone interact. energy: -2.289 local terms energy: -565.992285 where: bonds (distance) C4'-P energy: -115.333 bonds (distance) P-C4' energy: -106.249 flat angles C4'-P-C4' energy: -147.658 flat angles P-C4'-P energy: -60.591 tors. eta vs tors. theta energy: -136.162 Dist. restrs. and SS energy: 12.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1679.412648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.412648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.630454 (E_RNA) where: Base-Base interactions energy: -1157.428 where: short stacking energy: -452.239 Base-Backbone interact. energy: -0.262 local terms energy: -536.940849 where: bonds (distance) C4'-P energy: -136.371 bonds (distance) P-C4' energy: -85.344 flat angles C4'-P-C4' energy: -127.861 flat angles P-C4'-P energy: -70.613 tors. eta vs tors. theta energy: -116.752 Dist. restrs. and SS energy: 15.218 (S_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: 193 Temperature: 0.900000 Total energy: -2795.702102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.702102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.036981 (E_RNA) where: Base-Base interactions energy: -1909.389 where: short stacking energy: -830.305 Base-Backbone interact. energy: -3.827 local terms energy: -883.821838 where: bonds (distance) C4'-P energy: -157.624 bonds (distance) P-C4' energy: -158.283 flat angles C4'-P-C4' energy: -193.881 flat angles P-C4'-P energy: -127.807 tors. eta vs tors. theta energy: -246.228 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2664.384118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.384118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.356531 (E_RNA) where: Base-Base interactions energy: -1865.790 where: short stacking energy: -769.510 Base-Backbone interact. energy: -1.361 local terms energy: -799.205523 where: bonds (distance) C4'-P energy: -153.636 bonds (distance) P-C4' energy: -139.262 flat angles C4'-P-C4' energy: -179.039 flat angles P-C4'-P energy: -111.497 tors. eta vs tors. theta energy: -215.772 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: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2578.692544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.692544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.625825 (E_RNA) where: Base-Base interactions energy: -1808.875 where: short stacking energy: -739.579 Base-Backbone interact. energy: -0.304 local terms energy: -775.446937 where: bonds (distance) C4'-P energy: -128.137 bonds (distance) P-C4' energy: -147.333 flat angles C4'-P-C4' energy: -166.328 flat angles P-C4'-P energy: -120.784 tors. eta vs tors. theta energy: -212.865 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2454.264345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.264345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.761467 (E_RNA) where: Base-Base interactions energy: -1681.011 where: short stacking energy: -705.521 Base-Backbone interact. energy: -1.245 local terms energy: -774.505723 where: bonds (distance) C4'-P energy: -149.625 bonds (distance) P-C4' energy: -130.174 flat angles C4'-P-C4' energy: -162.740 flat angles P-C4'-P energy: -111.488 tors. eta vs tors. theta energy: -220.478 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -2379.330055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.330055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.802881 (E_RNA) where: Base-Base interactions energy: -1645.886 where: short stacking energy: -695.122 Base-Backbone interact. energy: 0.341 local terms energy: -746.257763 where: bonds (distance) C4'-P energy: -147.285 bonds (distance) P-C4' energy: -132.486 flat angles C4'-P-C4' energy: -159.037 flat angles P-C4'-P energy: -106.921 tors. eta vs tors. theta energy: -200.528 Dist. restrs. and SS energy: 12.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -2146.227553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.227553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.473390 (E_RNA) where: Base-Base interactions energy: -1475.964 where: short stacking energy: -598.456 Base-Backbone interact. energy: -1.633 local terms energy: -677.875615 where: bonds (distance) C4'-P energy: -136.574 bonds (distance) P-C4' energy: -111.116 flat angles C4'-P-C4' energy: -160.140 flat angles P-C4'-P energy: -106.629 tors. eta vs tors. theta energy: -163.417 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -2009.888174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.888174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.394098 (E_RNA) where: Base-Base interactions energy: -1384.320 where: short stacking energy: -574.101 Base-Backbone interact. energy: 3.242 local terms energy: -648.315923 where: bonds (distance) C4'-P energy: -120.811 bonds (distance) P-C4' energy: -152.218 flat angles C4'-P-C4' energy: -140.696 flat angles P-C4'-P energy: -78.405 tors. eta vs tors. theta energy: -156.187 Dist. restrs. and SS energy: 19.506 (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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1946.998452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.998452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.296870 (E_RNA) where: Base-Base interactions energy: -1370.545 where: short stacking energy: -560.285 Base-Backbone interact. energy: -0.469 local terms energy: -588.283509 where: bonds (distance) C4'-P energy: -118.967 bonds (distance) P-C4' energy: -111.627 flat angles C4'-P-C4' energy: -132.437 flat angles P-C4'-P energy: -85.599 tors. eta vs tors. theta energy: -139.652 Dist. restrs. and SS energy: 12.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1927.793832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.793832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.895589 (E_RNA) where: Base-Base interactions energy: -1373.494 where: short stacking energy: -548.862 Base-Backbone interact. energy: 0.439 local terms energy: -571.840987 where: bonds (distance) C4'-P energy: -102.389 bonds (distance) P-C4' energy: -149.655 flat angles C4'-P-C4' energy: -103.926 flat angles P-C4'-P energy: -78.972 tors. eta vs tors. theta energy: -136.900 Dist. restrs. and SS energy: 17.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1710.656159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.656159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.342305 (E_RNA) where: Base-Base interactions energy: -1181.350 where: short stacking energy: -493.404 Base-Backbone interact. energy: -0.998 local terms energy: -547.994275 where: bonds (distance) C4'-P energy: -95.036 bonds (distance) P-C4' energy: -118.293 flat angles C4'-P-C4' energy: -132.012 flat angles P-C4'-P energy: -88.433 tors. eta vs tors. theta energy: -114.220 Dist. restrs. and SS energy: 19.686 (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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2777.762210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.762210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.088165 (E_RNA) where: Base-Base interactions energy: -1903.627 where: short stacking energy: -828.165 Base-Backbone interact. energy: 1.867 local terms energy: -878.327980 where: bonds (distance) C4'-P energy: -144.649 bonds (distance) P-C4' energy: -167.397 flat angles C4'-P-C4' energy: -182.498 flat angles P-C4'-P energy: -134.946 tors. eta vs tors. theta energy: -248.838 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2681.300301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.300301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.090438 (E_RNA) where: Base-Base interactions energy: -1862.585 where: short stacking energy: -773.303 Base-Backbone interact. energy: -3.374 local terms energy: -818.131995 where: bonds (distance) C4'-P energy: -142.479 bonds (distance) P-C4' energy: -168.996 flat angles C4'-P-C4' energy: -175.398 flat angles P-C4'-P energy: -115.730 tors. eta vs tors. theta energy: -215.529 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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2573.749988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.749988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.370750 (E_RNA) where: Base-Base interactions energy: -1798.372 where: short stacking energy: -733.897 Base-Backbone interact. energy: -3.226 local terms energy: -778.772821 where: bonds (distance) C4'-P energy: -148.658 bonds (distance) P-C4' energy: -144.485 flat angles C4'-P-C4' energy: -167.152 flat angles P-C4'-P energy: -108.637 tors. eta vs tors. theta energy: -209.841 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2534.942799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.942799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.135657 (E_RNA) where: Base-Base interactions energy: -1750.664 where: short stacking energy: -753.340 Base-Backbone interact. energy: 0.089 local terms energy: -786.560350 where: bonds (distance) C4'-P energy: -134.622 bonds (distance) P-C4' energy: -148.293 flat angles C4'-P-C4' energy: -163.344 flat angles P-C4'-P energy: -116.298 tors. eta vs tors. theta energy: -224.003 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: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2372.411671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.411671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.335820 (E_RNA) where: Base-Base interactions energy: -1639.813 where: short stacking energy: -670.874 Base-Backbone interact. energy: -1.492 local terms energy: -743.030795 where: bonds (distance) C4'-P energy: -131.535 bonds (distance) P-C4' energy: -131.649 flat angles C4'-P-C4' energy: -166.904 flat angles P-C4'-P energy: -112.570 tors. eta vs tors. theta energy: -200.373 Dist. restrs. and SS energy: 11.924 (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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -2198.366681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.366681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.948296 (E_RNA) where: Base-Base interactions energy: -1519.458 where: short stacking energy: -633.048 Base-Backbone interact. energy: -1.436 local terms energy: -682.053806 where: bonds (distance) C4'-P energy: -133.981 bonds (distance) P-C4' energy: -138.231 flat angles C4'-P-C4' energy: -129.407 flat angles P-C4'-P energy: -95.036 tors. eta vs tors. theta energy: -185.398 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -2042.327997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.327997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.976645 (E_RNA) where: Base-Base interactions energy: -1413.561 where: short stacking energy: -584.993 Base-Backbone interact. energy: -2.893 local terms energy: -636.522437 where: bonds (distance) C4'-P energy: -114.682 bonds (distance) P-C4' energy: -137.446 flat angles C4'-P-C4' energy: -141.543 flat angles P-C4'-P energy: -86.982 tors. eta vs tors. theta energy: -155.870 Dist. restrs. and SS energy: 10.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1925.601545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.601545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.231022 (E_RNA) where: Base-Base interactions energy: -1298.993 where: short stacking energy: -513.268 Base-Backbone interact. energy: 3.105 local terms energy: -647.342545 where: bonds (distance) C4'-P energy: -141.622 bonds (distance) P-C4' energy: -142.804 flat angles C4'-P-C4' energy: -139.813 flat angles P-C4'-P energy: -79.631 tors. eta vs tors. theta energy: -143.472 Dist. restrs. and SS energy: 17.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1920.132483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.132483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.017238 (E_RNA) where: Base-Base interactions energy: -1348.213 where: short stacking energy: -544.091 Base-Backbone interact. energy: -1.858 local terms energy: -588.946496 where: bonds (distance) C4'-P energy: -128.974 bonds (distance) P-C4' energy: -96.581 flat angles C4'-P-C4' energy: -129.551 flat angles P-C4'-P energy: -95.646 tors. eta vs tors. theta energy: -138.195 Dist. restrs. and SS energy: 18.885 (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: 194 Temperature: 1.350000 Total energy: -1638.804756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.804756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.370178 (E_RNA) where: Base-Base interactions energy: -1113.875 where: short stacking energy: -444.645 Base-Backbone interact. energy: 4.236 local terms energy: -549.731704 where: bonds (distance) C4'-P energy: -130.922 bonds (distance) P-C4' energy: -134.848 flat angles C4'-P-C4' energy: -122.152 flat angles P-C4'-P energy: -62.460 tors. eta vs tors. theta energy: -99.349 Dist. restrs. and SS energy: 20.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2778.492575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.492575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.796283 (E_RNA) where: Base-Base interactions energy: -1897.100 where: short stacking energy: -799.144 Base-Backbone interact. energy: -3.101 local terms energy: -880.594610 where: bonds (distance) C4'-P energy: -175.228 bonds (distance) P-C4' energy: -160.205 flat angles C4'-P-C4' energy: -174.650 flat angles P-C4'-P energy: -125.395 tors. eta vs tors. theta energy: -245.117 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: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2678.082694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.082694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.141949 (E_RNA) where: Base-Base interactions energy: -1831.501 where: short stacking energy: -747.915 Base-Backbone interact. energy: 0.337 local terms energy: -850.977895 where: bonds (distance) C4'-P energy: -150.003 bonds (distance) P-C4' energy: -164.365 flat angles C4'-P-C4' energy: -181.045 flat angles P-C4'-P energy: -133.324 tors. eta vs tors. theta energy: -222.242 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2539.613907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.613907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.312868 (E_RNA) where: Base-Base interactions energy: -1773.898 where: short stacking energy: -732.900 Base-Backbone interact. energy: -1.960 local terms energy: -765.454373 where: bonds (distance) C4'-P energy: -142.475 bonds (distance) P-C4' energy: -147.644 flat angles C4'-P-C4' energy: -168.391 flat angles P-C4'-P energy: -100.944 tors. eta vs tors. theta energy: -206.001 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: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2478.010580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.010580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.947346 (E_RNA) where: Base-Base interactions energy: -1701.402 where: short stacking energy: -692.288 Base-Backbone interact. energy: 2.124 local terms energy: -782.669755 where: bonds (distance) C4'-P energy: -145.458 bonds (distance) P-C4' energy: -132.326 flat angles C4'-P-C4' energy: -173.772 flat angles P-C4'-P energy: -108.241 tors. eta vs tors. theta energy: -222.871 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2346.159609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.159609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.536342 (E_RNA) where: Base-Base interactions energy: -1641.396 where: short stacking energy: -668.291 Base-Backbone interact. energy: 1.517 local terms energy: -716.657278 where: bonds (distance) C4'-P energy: -132.360 bonds (distance) P-C4' energy: -139.219 flat angles C4'-P-C4' energy: -150.074 flat angles P-C4'-P energy: -103.558 tors. eta vs tors. theta energy: -191.446 Dist. restrs. and SS energy: 10.377 (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: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -2194.874002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.874002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.547443 (E_RNA) where: Base-Base interactions energy: -1492.544 where: short stacking energy: -598.161 Base-Backbone interact. energy: -4.743 local terms energy: -702.260523 where: bonds (distance) C4'-P energy: -127.479 bonds (distance) P-C4' energy: -148.411 flat angles C4'-P-C4' energy: -157.573 flat angles P-C4'-P energy: -99.388 tors. eta vs tors. theta energy: -169.410 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -2134.372417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.372417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.125509 (E_RNA) where: Base-Base interactions energy: -1463.322 where: short stacking energy: -605.617 Base-Backbone interact. energy: -0.524 local terms energy: -679.279662 where: bonds (distance) C4'-P energy: -131.813 bonds (distance) P-C4' energy: -137.201 flat angles C4'-P-C4' energy: -148.983 flat angles P-C4'-P energy: -84.241 tors. eta vs tors. theta energy: -177.042 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1944.526250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.526250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.610656 (E_RNA) where: Base-Base interactions energy: -1349.550 where: short stacking energy: -565.010 Base-Backbone interact. energy: -3.756 local terms energy: -601.305073 where: bonds (distance) C4'-P energy: -130.198 bonds (distance) P-C4' energy: -133.373 flat angles C4'-P-C4' energy: -129.182 flat angles P-C4'-P energy: -65.562 tors. eta vs tors. theta energy: -142.989 Dist. restrs. and SS energy: 10.084 (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: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1906.471381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.471381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.431080 (E_RNA) where: Base-Base interactions energy: -1329.693 where: short stacking energy: -549.045 Base-Backbone interact. energy: -0.002 local terms energy: -590.735462 where: bonds (distance) C4'-P energy: -102.097 bonds (distance) P-C4' energy: -111.523 flat angles C4'-P-C4' energy: -142.203 flat angles P-C4'-P energy: -96.947 tors. eta vs tors. theta energy: -137.964 Dist. restrs. and SS energy: 13.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1604.212257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.212257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.593911 (E_RNA) where: Base-Base interactions energy: -1096.830 where: short stacking energy: -447.282 Base-Backbone interact. energy: 4.950 local terms energy: -536.714706 where: bonds (distance) C4'-P energy: -117.671 bonds (distance) P-C4' energy: -139.561 flat angles C4'-P-C4' energy: -114.846 flat angles P-C4'-P energy: -77.059 tors. eta vs tors. theta energy: -87.577 Dist. restrs. and SS energy: 24.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2803.744562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.744562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.602380 (E_RNA) where: Base-Base interactions energy: -1933.282 where: short stacking energy: -842.198 Base-Backbone interact. energy: -2.824 local terms energy: -869.496070 where: bonds (distance) C4'-P energy: -166.394 bonds (distance) P-C4' energy: -150.258 flat angles C4'-P-C4' energy: -181.266 flat angles P-C4'-P energy: -120.453 tors. eta vs tors. theta energy: -251.125 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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2691.399700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.399700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.816490 (E_RNA) where: Base-Base interactions energy: -1902.102 where: short stacking energy: -813.362 Base-Backbone interact. energy: 3.865 local terms energy: -799.579612 where: bonds (distance) C4'-P energy: -143.038 bonds (distance) P-C4' energy: -151.216 flat angles C4'-P-C4' energy: -161.722 flat angles P-C4'-P energy: -109.531 tors. eta vs tors. theta energy: -234.072 Dist. restrs. and SS energy: 6.417 (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: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2558.201560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.201560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.187376 (E_RNA) where: Base-Base interactions energy: -1749.554 where: short stacking energy: -733.694 Base-Backbone interact. energy: -4.179 local terms energy: -809.454759 where: bonds (distance) C4'-P energy: -151.286 bonds (distance) P-C4' energy: -147.830 flat angles C4'-P-C4' energy: -170.164 flat angles P-C4'-P energy: -109.482 tors. eta vs tors. theta energy: -230.693 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2462.734640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.734640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.161869 (E_RNA) where: Base-Base interactions energy: -1710.445 where: short stacking energy: -705.824 Base-Backbone interact. energy: -2.989 local terms energy: -755.727639 where: bonds (distance) C4'-P energy: -135.899 bonds (distance) P-C4' energy: -157.451 flat angles C4'-P-C4' energy: -158.030 flat angles P-C4'-P energy: -108.355 tors. eta vs tors. theta energy: -195.993 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -2370.337136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.337136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.747978 (E_RNA) where: Base-Base interactions energy: -1620.652 where: short stacking energy: -687.624 Base-Backbone interact. energy: -3.491 local terms energy: -759.605069 where: bonds (distance) C4'-P energy: -152.231 bonds (distance) P-C4' energy: -156.060 flat angles C4'-P-C4' energy: -146.934 flat angles P-C4'-P energy: -106.352 tors. eta vs tors. theta energy: -198.028 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -2216.849755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.849755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.126067 (E_RNA) where: Base-Base interactions energy: -1537.397 where: short stacking energy: -639.399 Base-Backbone interact. energy: -0.888 local terms energy: -686.840557 where: bonds (distance) C4'-P energy: -134.814 bonds (distance) P-C4' energy: -142.788 flat angles C4'-P-C4' energy: -144.077 flat angles P-C4'-P energy: -88.875 tors. eta vs tors. theta energy: -176.287 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -2056.127364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.127364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.734801 (E_RNA) where: Base-Base interactions energy: -1406.275 where: short stacking energy: -581.142 Base-Backbone interact. energy: 0.381 local terms energy: -656.841561 where: bonds (distance) C4'-P energy: -131.685 bonds (distance) P-C4' energy: -134.633 flat angles C4'-P-C4' energy: -137.945 flat angles P-C4'-P energy: -98.409 tors. eta vs tors. theta energy: -154.170 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1981.584647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.584647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.180503 (E_RNA) where: Base-Base interactions energy: -1331.828 where: short stacking energy: -530.360 Base-Backbone interact. energy: 2.904 local terms energy: -661.256127 where: bonds (distance) C4'-P energy: -131.484 bonds (distance) P-C4' energy: -132.831 flat angles C4'-P-C4' energy: -166.649 flat angles P-C4'-P energy: -85.074 tors. eta vs tors. theta energy: -145.218 Dist. restrs. and SS energy: 8.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1862.454062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.454062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.777004 (E_RNA) where: Base-Base interactions energy: -1285.657 where: short stacking energy: -509.404 Base-Backbone interact. energy: 0.803 local terms energy: -591.923334 where: bonds (distance) C4'-P energy: -108.551 bonds (distance) P-C4' energy: -129.424 flat angles C4'-P-C4' energy: -141.234 flat angles P-C4'-P energy: -77.906 tors. eta vs tors. theta energy: -134.807 Dist. restrs. and SS energy: 14.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1674.733211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.733211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.120808 (E_RNA) where: Base-Base interactions energy: -1147.289 where: short stacking energy: -463.724 Base-Backbone interact. energy: 5.684 local terms energy: -552.516121 where: bonds (distance) C4'-P energy: -133.702 bonds (distance) P-C4' energy: -129.167 flat angles C4'-P-C4' energy: -113.435 flat angles P-C4'-P energy: -70.026 tors. eta vs tors. theta energy: -106.186 Dist. restrs. and SS energy: 19.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2764.785160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.785160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.456803 (E_RNA) where: Base-Base interactions energy: -1914.905 where: short stacking energy: -827.941 Base-Backbone interact. energy: 1.899 local terms energy: -853.450337 where: bonds (distance) C4'-P energy: -160.410 bonds (distance) P-C4' energy: -148.362 flat angles C4'-P-C4' energy: -182.782 flat angles P-C4'-P energy: -123.466 tors. eta vs tors. theta energy: -238.431 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2687.650257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.650257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.189263 (E_RNA) where: Base-Base interactions energy: -1856.656 where: short stacking energy: -805.896 Base-Backbone interact. energy: -2.028 local terms energy: -833.505525 where: bonds (distance) C4'-P energy: -147.193 bonds (distance) P-C4' energy: -161.466 flat angles C4'-P-C4' energy: -177.780 flat angles P-C4'-P energy: -106.393 tors. eta vs tors. theta energy: -240.673 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2567.780940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.780940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.478499 (E_RNA) where: Base-Base interactions energy: -1763.034 where: short stacking energy: -722.545 Base-Backbone interact. energy: -2.927 local terms energy: -803.516968 where: bonds (distance) C4'-P energy: -148.600 bonds (distance) P-C4' energy: -151.845 flat angles C4'-P-C4' energy: -168.349 flat angles P-C4'-P energy: -123.488 tors. eta vs tors. theta energy: -211.235 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2453.104964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.104964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.269761 (E_RNA) where: Base-Base interactions energy: -1693.147 where: short stacking energy: -694.342 Base-Backbone interact. energy: -2.050 local terms energy: -762.072941 where: bonds (distance) C4'-P energy: -141.168 bonds (distance) P-C4' energy: -143.578 flat angles C4'-P-C4' energy: -164.177 flat angles P-C4'-P energy: -106.934 tors. eta vs tors. theta energy: -206.216 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2374.977228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.977228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.524887 (E_RNA) where: Base-Base interactions energy: -1671.287 where: short stacking energy: -667.612 Base-Backbone interact. energy: -2.144 local terms energy: -713.093944 where: bonds (distance) C4'-P energy: -130.960 bonds (distance) P-C4' energy: -136.998 flat angles C4'-P-C4' energy: -155.634 flat angles P-C4'-P energy: -94.547 tors. eta vs tors. theta energy: -194.955 Dist. restrs. and SS energy: 11.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -2225.932880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.932880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.805638 (E_RNA) where: Base-Base interactions energy: -1536.030 where: short stacking energy: -622.455 Base-Backbone interact. energy: -3.569 local terms energy: -692.206638 where: bonds (distance) C4'-P energy: -139.653 bonds (distance) P-C4' energy: -121.244 flat angles C4'-P-C4' energy: -155.211 flat angles P-C4'-P energy: -101.104 tors. eta vs tors. theta energy: -174.995 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -2054.412806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.412806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.305457 (E_RNA) where: Base-Base interactions energy: -1442.664 where: short stacking energy: -587.753 Base-Backbone interact. energy: 1.096 local terms energy: -624.737365 where: bonds (distance) C4'-P energy: -112.777 bonds (distance) P-C4' energy: -143.779 flat angles C4'-P-C4' energy: -128.905 flat angles P-C4'-P energy: -84.168 tors. eta vs tors. theta energy: -155.109 Dist. restrs. and SS energy: 11.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1952.650710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.650710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.047069 (E_RNA) where: Base-Base interactions energy: -1352.995 where: short stacking energy: -583.955 Base-Backbone interact. energy: -0.216 local terms energy: -613.835672 where: bonds (distance) C4'-P energy: -115.424 bonds (distance) P-C4' energy: -141.484 flat angles C4'-P-C4' energy: -128.084 flat angles P-C4'-P energy: -84.802 tors. eta vs tors. theta energy: -144.041 Dist. restrs. and SS energy: 14.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1880.874905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.874905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.873646 (E_RNA) where: Base-Base interactions energy: -1277.378 where: short stacking energy: -541.887 Base-Backbone interact. energy: -0.132 local terms energy: -614.363998 where: bonds (distance) C4'-P energy: -122.285 bonds (distance) P-C4' energy: -130.225 flat angles C4'-P-C4' energy: -131.261 flat angles P-C4'-P energy: -83.333 tors. eta vs tors. theta energy: -147.260 Dist. restrs. and SS energy: 10.999 (S_DIST_RNA) chem. 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: -1725.101994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.101994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.065636 (E_RNA) where: Base-Base interactions energy: -1202.907 where: short stacking energy: -495.384 Base-Backbone interact. energy: -1.556 local terms energy: -537.603203 where: bonds (distance) C4'-P energy: -116.556 bonds (distance) P-C4' energy: -135.807 flat angles C4'-P-C4' energy: -110.434 flat angles P-C4'-P energy: -53.972 tors. eta vs tors. theta energy: -120.835 Dist. restrs. and SS energy: 16.964 (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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2773.942979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.942979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.494481 (E_RNA) where: Base-Base interactions energy: -1906.161 where: short stacking energy: -815.678 Base-Backbone interact. energy: -5.890 local terms energy: -863.443152 where: bonds (distance) C4'-P energy: -147.108 bonds (distance) P-C4' energy: -166.227 flat angles C4'-P-C4' energy: -185.215 flat angles P-C4'-P energy: -114.999 tors. eta vs tors. theta energy: -249.894 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2695.109524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.109524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.731702 (E_RNA) where: Base-Base interactions energy: -1897.177 where: short stacking energy: -790.017 Base-Backbone interact. energy: -4.143 local terms energy: -799.411557 where: bonds (distance) C4'-P energy: -127.406 bonds (distance) P-C4' energy: -160.069 flat angles C4'-P-C4' energy: -167.057 flat angles P-C4'-P energy: -116.313 tors. eta vs tors. theta energy: -228.566 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2580.681152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.681152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.942454 (E_RNA) where: Base-Base interactions energy: -1775.352 where: short stacking energy: -764.976 Base-Backbone interact. energy: 3.338 local terms energy: -810.928502 where: bonds (distance) C4'-P energy: -146.481 bonds (distance) P-C4' energy: -155.798 flat angles C4'-P-C4' energy: -165.084 flat angles P-C4'-P energy: -121.668 tors. eta vs tors. theta energy: -221.897 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: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2441.246831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.246831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.533910 (E_RNA) where: Base-Base interactions energy: -1721.537 where: short stacking energy: -670.869 Base-Backbone interact. energy: -0.309 local terms energy: -722.688631 where: bonds (distance) C4'-P energy: -139.594 bonds (distance) P-C4' energy: -136.702 flat angles C4'-P-C4' energy: -155.005 flat angles P-C4'-P energy: -104.349 tors. eta vs tors. theta energy: -187.039 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2385.450206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.450206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.354550 (E_RNA) where: Base-Base interactions energy: -1667.189 where: short stacking energy: -663.241 Base-Backbone interact. energy: -1.503 local terms energy: -727.662008 where: bonds (distance) C4'-P energy: -126.453 bonds (distance) P-C4' energy: -143.205 flat angles C4'-P-C4' energy: -158.762 flat angles P-C4'-P energy: -98.204 tors. eta vs tors. theta energy: -201.037 Dist. restrs. and SS energy: 10.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -2240.858424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.858424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.339628 (E_RNA) where: Base-Base interactions energy: -1533.376 where: short stacking energy: -620.162 Base-Backbone interact. energy: -0.518 local terms energy: -716.445811 where: bonds (distance) C4'-P energy: -143.915 bonds (distance) P-C4' energy: -135.762 flat angles C4'-P-C4' energy: -158.353 flat angles P-C4'-P energy: -85.779 tors. eta vs tors. theta energy: -192.637 Dist. restrs. and SS energy: 9.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -2049.964513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.964513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.631936 (E_RNA) where: Base-Base interactions energy: -1467.636 where: short stacking energy: -581.670 Base-Backbone interact. energy: 5.167 local terms energy: -600.163619 where: bonds (distance) C4'-P energy: -114.072 bonds (distance) P-C4' energy: -121.855 flat angles C4'-P-C4' energy: -128.019 flat angles P-C4'-P energy: -73.666 tors. eta vs tors. theta energy: -162.552 Dist. restrs. and SS energy: 12.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -2031.434131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.434131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.971614 (E_RNA) where: Base-Base interactions energy: -1398.276 where: short stacking energy: -550.239 Base-Backbone interact. energy: -0.789 local terms energy: -646.907099 where: bonds (distance) C4'-P energy: -127.158 bonds (distance) P-C4' energy: -121.240 flat angles C4'-P-C4' energy: -142.919 flat angles P-C4'-P energy: -95.485 tors. eta vs tors. theta energy: -160.106 Dist. restrs. and SS energy: 14.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1824.481859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.481859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.599461 (E_RNA) where: Base-Base interactions energy: -1248.060 where: short stacking energy: -507.873 Base-Backbone interact. energy: -2.054 local terms energy: -589.486219 where: bonds (distance) C4'-P energy: -120.089 bonds (distance) P-C4' energy: -120.261 flat angles C4'-P-C4' energy: -134.313 flat angles P-C4'-P energy: -78.654 tors. eta vs tors. theta energy: -136.169 Dist. restrs. and SS energy: 15.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1739.843429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.843429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.453594 (E_RNA) where: Base-Base interactions energy: -1186.757 where: short stacking energy: -489.878 Base-Backbone interact. energy: 0.079 local terms energy: -569.775378 where: bonds (distance) C4'-P energy: -131.937 bonds (distance) P-C4' energy: -139.501 flat angles C4'-P-C4' energy: -118.482 flat angles P-C4'-P energy: -63.628 tors. eta vs tors. theta energy: -116.227 Dist. restrs. and SS energy: 16.610 (S_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: 199 Temperature: 0.900000 Total energy: -2771.580834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.580834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.990175 (E_RNA) where: Base-Base interactions energy: -1889.976 where: short stacking energy: -793.993 Base-Backbone interact. energy: -0.969 local terms energy: -882.044692 where: bonds (distance) C4'-P energy: -154.931 bonds (distance) P-C4' energy: -166.793 flat angles C4'-P-C4' energy: -182.350 flat angles P-C4'-P energy: -134.583 tors. eta vs tors. theta energy: -243.387 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2688.112503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.112503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.859756 (E_RNA) where: Base-Base interactions energy: -1881.026 where: short stacking energy: -759.799 Base-Backbone interact. energy: -4.048 local terms energy: -806.785657 where: bonds (distance) C4'-P energy: -157.921 bonds (distance) P-C4' energy: -159.446 flat angles C4'-P-C4' energy: -173.635 flat angles P-C4'-P energy: -99.316 tors. eta vs tors. theta energy: -216.467 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2588.283554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.283554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.501429 (E_RNA) where: Base-Base interactions energy: -1767.107 where: short stacking energy: -753.657 Base-Backbone interact. energy: -2.235 local terms energy: -821.159196 where: bonds (distance) C4'-P energy: -131.377 bonds (distance) P-C4' energy: -153.820 flat angles C4'-P-C4' energy: -178.805 flat angles P-C4'-P energy: -125.848 tors. eta vs tors. theta energy: -231.309 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: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2446.969562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.969562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.559818 (E_RNA) where: Base-Base interactions energy: -1700.762 where: short stacking energy: -691.953 Base-Backbone interact. energy: -1.463 local terms energy: -747.334393 where: bonds (distance) C4'-P energy: -147.305 bonds (distance) P-C4' energy: -135.676 flat angles C4'-P-C4' energy: -170.413 flat angles P-C4'-P energy: -100.561 tors. eta vs tors. theta energy: -193.379 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: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2414.373471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.373471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.054393 (E_RNA) where: Base-Base interactions energy: -1694.438 where: short stacking energy: -681.197 Base-Backbone interact. energy: -1.206 local terms energy: -729.409817 where: bonds (distance) C4'-P energy: -123.086 bonds (distance) P-C4' energy: -137.541 flat angles C4'-P-C4' energy: -171.931 flat angles P-C4'-P energy: -106.097 tors. eta vs tors. theta energy: -190.755 Dist. restrs. and SS energy: 10.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -2252.250758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.250758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.450763 (E_RNA) where: Base-Base interactions energy: -1569.731 where: short stacking energy: -625.471 Base-Backbone interact. energy: 6.742 local terms energy: -700.460852 where: bonds (distance) C4'-P energy: -132.464 bonds (distance) P-C4' energy: -137.951 flat angles C4'-P-C4' energy: -161.793 flat angles P-C4'-P energy: -85.452 tors. eta vs tors. theta energy: -182.801 Dist. restrs. and SS energy: 11.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -2112.895267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.895267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.515542 (E_RNA) where: Base-Base interactions energy: -1441.680 where: short stacking energy: -593.022 Base-Backbone interact. energy: -3.807 local terms energy: -671.029030 where: bonds (distance) C4'-P energy: -121.599 bonds (distance) P-C4' energy: -129.354 flat angles C4'-P-C4' energy: -157.900 flat angles P-C4'-P energy: -94.836 tors. eta vs tors. theta energy: -167.340 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1995.368604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.368604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.241954 (E_RNA) where: Base-Base interactions energy: -1397.937 where: short stacking energy: -573.167 Base-Backbone interact. energy: -1.719 local terms energy: -608.586021 where: bonds (distance) C4'-P energy: -124.106 bonds (distance) P-C4' energy: -129.923 flat angles C4'-P-C4' energy: -124.740 flat angles P-C4'-P energy: -80.161 tors. eta vs tors. theta energy: -149.656 Dist. restrs. and SS energy: 12.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1841.846930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.846930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.225651 (E_RNA) where: Base-Base interactions energy: -1276.475 where: short stacking energy: -521.084 Base-Backbone interact. energy: 0.129 local terms energy: -581.879144 where: bonds (distance) C4'-P energy: -130.055 bonds (distance) P-C4' energy: -128.751 flat angles C4'-P-C4' energy: -137.219 flat angles P-C4'-P energy: -65.326 tors. eta vs tors. theta energy: -120.528 Dist. restrs. and SS energy: 16.379 (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: 199 Temperature: 1.350000 Total energy: -1677.153263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.153263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.376552 (E_RNA) where: Base-Base interactions energy: -1127.597 where: short stacking energy: -434.836 Base-Backbone interact. energy: -1.491 local terms energy: -561.288441 where: bonds (distance) C4'-P energy: -145.574 bonds (distance) P-C4' energy: -116.383 flat angles C4'-P-C4' energy: -127.111 flat angles P-C4'-P energy: -69.124 tors. eta vs tors. theta energy: -103.096 Dist. restrs. and SS energy: 13.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2743.982989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.982989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.085485 (E_RNA) where: Base-Base interactions energy: -1880.352 where: short stacking energy: -793.010 Base-Backbone interact. energy: -1.547 local terms energy: -864.186540 where: bonds (distance) C4'-P energy: -164.615 bonds (distance) P-C4' energy: -154.402 flat angles C4'-P-C4' energy: -181.501 flat angles P-C4'-P energy: -124.888 tors. eta vs tors. theta energy: -238.780 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2657.160582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.160582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.750784 (E_RNA) where: Base-Base interactions energy: -1856.250 where: short stacking energy: -774.491 Base-Backbone interact. energy: 3.343 local terms energy: -809.843868 where: bonds (distance) C4'-P energy: -138.732 bonds (distance) P-C4' energy: -163.905 flat angles C4'-P-C4' energy: -181.670 flat angles P-C4'-P energy: -104.992 tors. eta vs tors. theta energy: -220.545 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2586.510815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.510815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.827805 (E_RNA) where: Base-Base interactions energy: -1784.806 where: short stacking energy: -740.819 Base-Backbone interact. energy: -2.912 local terms energy: -803.110299 where: bonds (distance) C4'-P energy: -135.419 bonds (distance) P-C4' energy: -153.072 flat angles C4'-P-C4' energy: -162.788 flat angles P-C4'-P energy: -116.654 tors. eta vs tors. theta energy: -235.176 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2445.395346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.395346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.584217 (E_RNA) where: Base-Base interactions energy: -1693.789 where: short stacking energy: -689.756 Base-Backbone interact. energy: 4.628 local terms energy: -759.423503 where: bonds (distance) C4'-P energy: -139.216 bonds (distance) P-C4' energy: -160.436 flat angles C4'-P-C4' energy: -168.954 flat angles P-C4'-P energy: -108.425 tors. eta vs tors. theta energy: -182.393 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2379.883444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.883444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.620436 (E_RNA) where: Base-Base interactions energy: -1647.183 where: short stacking energy: -662.310 Base-Backbone interact. energy: -2.313 local terms energy: -742.124774 where: bonds (distance) C4'-P energy: -137.254 bonds (distance) P-C4' energy: -131.948 flat angles C4'-P-C4' energy: -172.017 flat angles P-C4'-P energy: -94.353 tors. eta vs tors. theta energy: -206.553 Dist. restrs. and SS energy: 11.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -2254.707685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.707685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.946518 (E_RNA) where: Base-Base interactions energy: -1558.559 where: short stacking energy: -660.052 Base-Backbone interact. energy: 2.282 local terms energy: -713.669160 where: bonds (distance) C4'-P energy: -144.222 bonds (distance) P-C4' energy: -139.082 flat angles C4'-P-C4' energy: -147.375 flat angles P-C4'-P energy: -96.294 tors. eta vs tors. theta energy: -186.695 Dist. restrs. and SS energy: 15.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -2051.161870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.161870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.512937 (E_RNA) where: Base-Base interactions energy: -1432.108 where: short stacking energy: -586.605 Base-Backbone interact. energy: -1.969 local terms energy: -627.435925 where: bonds (distance) C4'-P energy: -138.890 bonds (distance) P-C4' energy: -118.350 flat angles C4'-P-C4' energy: -133.488 flat angles P-C4'-P energy: -91.683 tors. eta vs tors. theta energy: -145.025 Dist. restrs. and SS energy: 10.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1965.531661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.531661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.184127 (E_RNA) where: Base-Base interactions energy: -1364.269 where: short stacking energy: -556.459 Base-Backbone interact. energy: 0.325 local terms energy: -616.239753 where: bonds (distance) C4'-P energy: -104.357 bonds (distance) P-C4' energy: -153.091 flat angles C4'-P-C4' energy: -130.887 flat angles P-C4'-P energy: -67.521 tors. eta vs tors. theta energy: -160.384 Dist. restrs. and SS energy: 14.652 (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: 200 Temperature: 1.300000 Total energy: -1856.291763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.291763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.402009 (E_RNA) where: Base-Base interactions energy: -1234.897 where: short stacking energy: -493.784 Base-Backbone interact. energy: 4.315 local terms energy: -640.820274 where: bonds (distance) C4'-P energy: -148.155 bonds (distance) P-C4' energy: -140.314 flat angles C4'-P-C4' energy: -147.711 flat angles P-C4'-P energy: -88.714 tors. eta vs tors. theta energy: -115.926 Dist. restrs. and SS energy: 15.110 (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: 200 Temperature: 1.350000 Total energy: -1725.342864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.342864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.435366 (E_RNA) where: Base-Base interactions energy: -1178.102 where: short stacking energy: -467.186 Base-Backbone interact. energy: 0.113 local terms energy: -564.446371 where: bonds (distance) C4'-P energy: -110.537 bonds (distance) P-C4' energy: -119.284 flat angles C4'-P-C4' energy: -122.245 flat angles P-C4'-P energy: -93.932 tors. eta vs tors. theta energy: -118.448 Dist. restrs. and SS energy: 17.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2758.437240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.437240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.332236 (E_RNA) where: Base-Base interactions energy: -1895.183 where: short stacking energy: -826.634 Base-Backbone interact. energy: -1.164 local terms energy: -863.985342 where: bonds (distance) C4'-P energy: -164.725 bonds (distance) P-C4' energy: -158.450 flat angles C4'-P-C4' energy: -181.177 flat angles P-C4'-P energy: -118.194 tors. eta vs tors. theta energy: -241.439 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2634.886539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.886539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.276578 (E_RNA) where: Base-Base interactions energy: -1783.886 where: short stacking energy: -759.683 Base-Backbone interact. energy: -5.291 local terms energy: -850.100083 where: bonds (distance) C4'-P energy: -152.474 bonds (distance) P-C4' energy: -147.776 flat angles C4'-P-C4' energy: -186.117 flat angles P-C4'-P energy: -129.064 tors. eta vs tors. theta energy: -234.668 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2601.674942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.674942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.938731 (E_RNA) where: Base-Base interactions energy: -1806.576 where: short stacking energy: -747.947 Base-Backbone interact. energy: -3.324 local terms energy: -796.038017 where: bonds (distance) C4'-P energy: -125.484 bonds (distance) P-C4' energy: -153.374 flat angles C4'-P-C4' energy: -179.455 flat angles P-C4'-P energy: -108.321 tors. eta vs tors. theta energy: -229.404 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: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2453.077992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.077992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.564945 (E_RNA) where: Base-Base interactions energy: -1726.677 where: short stacking energy: -686.172 Base-Backbone interact. energy: 1.441 local terms energy: -729.328857 where: bonds (distance) C4'-P energy: -134.732 bonds (distance) P-C4' energy: -153.254 flat angles C4'-P-C4' energy: -139.226 flat angles P-C4'-P energy: -116.776 tors. eta vs tors. theta energy: -185.342 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: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2408.422218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.422218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.385358 (E_RNA) where: Base-Base interactions energy: -1670.037 where: short stacking energy: -675.511 Base-Backbone interact. energy: -0.649 local terms energy: -747.699050 where: bonds (distance) C4'-P energy: -135.184 bonds (distance) P-C4' energy: -150.497 flat angles C4'-P-C4' energy: -164.597 flat angles P-C4'-P energy: -100.862 tors. eta vs tors. theta energy: -196.560 Dist. restrs. and SS energy: 9.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2320.031135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.031135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.991429 (E_RNA) where: Base-Base interactions energy: -1588.802 where: short stacking energy: -655.374 Base-Backbone interact. energy: -1.777 local terms energy: -736.412547 where: bonds (distance) C4'-P energy: -123.779 bonds (distance) P-C4' energy: -147.819 flat angles C4'-P-C4' energy: -166.689 flat angles P-C4'-P energy: -100.462 tors. eta vs tors. theta energy: -197.664 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -2034.938825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.938825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.107227 (E_RNA) where: Base-Base interactions energy: -1408.761 where: short stacking energy: -562.391 Base-Backbone interact. energy: 3.794 local terms energy: -640.140744 where: bonds (distance) C4'-P energy: -116.520 bonds (distance) P-C4' energy: -115.061 flat angles C4'-P-C4' energy: -152.277 flat angles P-C4'-P energy: -93.769 tors. eta vs tors. theta energy: -162.513 Dist. restrs. and SS energy: 10.168 (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: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1994.786403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.786403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.954687 (E_RNA) where: Base-Base interactions energy: -1376.947 where: short stacking energy: -552.933 Base-Backbone interact. energy: -0.297 local terms energy: -628.710650 where: bonds (distance) C4'-P energy: -111.276 bonds (distance) P-C4' energy: -138.482 flat angles C4'-P-C4' energy: -133.517 flat angles P-C4'-P energy: -82.297 tors. eta vs tors. theta energy: -163.139 Dist. restrs. and SS energy: 11.168 (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: 201 Temperature: 1.300000 Total energy: -1810.912468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.912468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.619609 (E_RNA) where: Base-Base interactions energy: -1254.063 where: short stacking energy: -486.615 Base-Backbone interact. energy: 0.147 local terms energy: -576.702937 where: bonds (distance) C4'-P energy: -121.692 bonds (distance) P-C4' energy: -128.440 flat angles C4'-P-C4' energy: -131.778 flat angles P-C4'-P energy: -81.992 tors. eta vs tors. theta energy: -112.802 Dist. restrs. and SS energy: 19.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1719.989008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.989008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.951478 (E_RNA) where: Base-Base interactions energy: -1184.175 where: short stacking energy: -481.876 Base-Backbone interact. energy: 4.912 local terms energy: -564.688965 where: bonds (distance) C4'-P energy: -110.774 bonds (distance) P-C4' energy: -123.407 flat angles C4'-P-C4' energy: -128.427 flat angles P-C4'-P energy: -88.779 tors. eta vs tors. theta energy: -113.303 Dist. restrs. and SS energy: 23.962 (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: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2756.225619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.225619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.317725 (E_RNA) where: Base-Base interactions energy: -1882.673 where: short stacking energy: -833.932 Base-Backbone interact. energy: 0.385 local terms energy: -876.029377 where: bonds (distance) C4'-P energy: -151.379 bonds (distance) P-C4' energy: -163.685 flat angles C4'-P-C4' energy: -181.947 flat angles P-C4'-P energy: -124.197 tors. eta vs tors. theta energy: -254.821 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: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2622.777303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.777303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.187302 (E_RNA) where: Base-Base interactions energy: -1807.765 where: short stacking energy: -764.473 Base-Backbone interact. energy: -4.407 local terms energy: -813.014641 where: bonds (distance) C4'-P energy: -138.992 bonds (distance) P-C4' energy: -148.843 flat angles C4'-P-C4' energy: -178.787 flat angles P-C4'-P energy: -118.352 tors. eta vs tors. theta energy: -228.040 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: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2639.063703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.063703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.261410 (E_RNA) where: Base-Base interactions energy: -1793.154 where: short stacking energy: -769.657 Base-Backbone interact. energy: -2.510 local terms energy: -844.598084 where: bonds (distance) C4'-P energy: -145.134 bonds (distance) P-C4' energy: -151.628 flat angles C4'-P-C4' energy: -180.949 flat angles P-C4'-P energy: -118.286 tors. eta vs tors. theta energy: -248.601 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2439.571806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.571806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.616994 (E_RNA) where: Base-Base interactions energy: -1690.885 where: short stacking energy: -688.632 Base-Backbone interact. energy: -1.834 local terms energy: -754.898510 where: bonds (distance) C4'-P energy: -141.784 bonds (distance) P-C4' energy: -150.770 flat angles C4'-P-C4' energy: -163.315 flat angles P-C4'-P energy: -107.102 tors. eta vs tors. theta energy: -191.928 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2367.594907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.594907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.780938 (E_RNA) where: Base-Base interactions energy: -1694.905 where: short stacking energy: -707.998 Base-Backbone interact. energy: -2.417 local terms energy: -682.459079 where: bonds (distance) C4'-P energy: -134.382 bonds (distance) P-C4' energy: -121.526 flat angles C4'-P-C4' energy: -146.807 flat angles P-C4'-P energy: -88.603 tors. eta vs tors. theta energy: -191.141 Dist. restrs. and SS energy: 12.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2327.655543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.655543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.267023 (E_RNA) where: Base-Base interactions energy: -1595.924 where: short stacking energy: -667.527 Base-Backbone interact. energy: -0.922 local terms energy: -738.421482 where: bonds (distance) C4'-P energy: -140.603 bonds (distance) P-C4' energy: -140.458 flat angles C4'-P-C4' energy: -161.078 flat angles P-C4'-P energy: -94.166 tors. eta vs tors. theta energy: -202.116 Dist. restrs. and SS energy: 7.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -2047.642992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.642992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.653946 (E_RNA) where: Base-Base interactions energy: -1408.090 where: short stacking energy: -555.468 Base-Backbone interact. energy: -1.154 local terms energy: -647.410478 where: bonds (distance) C4'-P energy: -144.753 bonds (distance) P-C4' energy: -132.438 flat angles C4'-P-C4' energy: -140.409 flat angles P-C4'-P energy: -77.114 tors. eta vs tors. theta energy: -152.697 Dist. restrs. and SS energy: 9.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1938.706656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.706656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.694579 (E_RNA) where: Base-Base interactions energy: -1328.216 where: short stacking energy: -551.047 Base-Backbone interact. energy: 1.782 local terms energy: -629.260313 where: bonds (distance) C4'-P energy: -128.781 bonds (distance) P-C4' energy: -131.461 flat angles C4'-P-C4' energy: -140.155 flat angles P-C4'-P energy: -82.723 tors. eta vs tors. theta energy: -146.141 Dist. restrs. and SS energy: 16.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1855.243036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.243036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.500764 (E_RNA) where: Base-Base interactions energy: -1287.020 where: short stacking energy: -533.404 Base-Backbone interact. energy: -3.070 local terms energy: -574.410407 where: bonds (distance) C4'-P energy: -122.402 bonds (distance) P-C4' energy: -106.101 flat angles C4'-P-C4' energy: -123.077 flat angles P-C4'-P energy: -82.640 tors. eta vs tors. theta energy: -140.191 Dist. restrs. and SS energy: 9.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1714.825537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.825537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.217797 (E_RNA) where: Base-Base interactions energy: -1171.081 where: short stacking energy: -486.964 Base-Backbone interact. energy: -1.527 local terms energy: -566.610541 where: bonds (distance) C4'-P energy: -125.410 bonds (distance) P-C4' energy: -134.566 flat angles C4'-P-C4' energy: -110.307 flat angles P-C4'-P energy: -76.383 tors. eta vs tors. theta energy: -119.944 Dist. restrs. and SS energy: 24.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2751.500347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.500347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.666203 (E_RNA) where: Base-Base interactions energy: -1884.740 where: short stacking energy: -840.923 Base-Backbone interact. energy: -2.454 local terms energy: -865.471958 where: bonds (distance) C4'-P energy: -152.164 bonds (distance) P-C4' energy: -153.058 flat angles C4'-P-C4' energy: -181.006 flat angles P-C4'-P energy: -124.749 tors. eta vs tors. theta energy: -254.494 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: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2673.508273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.508273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.906511 (E_RNA) where: Base-Base interactions energy: -1845.643 where: short stacking energy: -796.995 Base-Backbone interact. energy: 0.199 local terms energy: -830.461791 where: bonds (distance) C4'-P energy: -161.553 bonds (distance) P-C4' energy: -144.164 flat angles C4'-P-C4' energy: -174.809 flat angles P-C4'-P energy: -112.156 tors. eta vs tors. theta energy: -237.780 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: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2580.297822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.297822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.292678 (E_RNA) where: Base-Base interactions energy: -1792.614 where: short stacking energy: -761.318 Base-Backbone interact. energy: -3.615 local terms energy: -786.063448 where: bonds (distance) C4'-P energy: -139.361 bonds (distance) P-C4' energy: -127.127 flat angles C4'-P-C4' energy: -175.586 flat angles P-C4'-P energy: -115.044 tors. eta vs tors. theta energy: -228.946 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: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2445.483312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.483312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.911806 (E_RNA) where: Base-Base interactions energy: -1697.899 where: short stacking energy: -695.968 Base-Backbone interact. energy: 5.738 local terms energy: -758.751493 where: bonds (distance) C4'-P energy: -146.680 bonds (distance) P-C4' energy: -159.843 flat angles C4'-P-C4' energy: -157.143 flat angles P-C4'-P energy: -105.553 tors. eta vs tors. theta energy: -189.532 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -2412.368098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.368098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.640902 (E_RNA) where: Base-Base interactions energy: -1669.164 where: short stacking energy: -661.396 Base-Backbone interact. energy: 0.013 local terms energy: -756.490032 where: bonds (distance) C4'-P energy: -136.280 bonds (distance) P-C4' energy: -156.537 flat angles C4'-P-C4' energy: -168.250 flat angles P-C4'-P energy: -99.676 tors. eta vs tors. theta energy: -195.747 Dist. restrs. and SS energy: 13.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -2204.931323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.931323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.096971 (E_RNA) where: Base-Base interactions energy: -1518.066 where: short stacking energy: -628.858 Base-Backbone interact. energy: 3.093 local terms energy: -698.124713 where: bonds (distance) C4'-P energy: -119.874 bonds (distance) P-C4' energy: -161.238 flat angles C4'-P-C4' energy: -146.177 flat angles P-C4'-P energy: -90.315 tors. eta vs tors. theta energy: -180.521 Dist. restrs. and SS energy: 8.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2056.661353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.661353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.819699 (E_RNA) where: Base-Base interactions energy: -1415.131 where: short stacking energy: -568.051 Base-Backbone interact. energy: 4.302 local terms energy: -657.990673 where: bonds (distance) C4'-P energy: -116.939 bonds (distance) P-C4' energy: -129.941 flat angles C4'-P-C4' energy: -163.484 flat angles P-C4'-P energy: -93.512 tors. eta vs tors. theta energy: -154.115 Dist. restrs. and SS energy: 12.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1944.683353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.683353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.438327 (E_RNA) where: Base-Base interactions energy: -1328.125 where: short stacking energy: -538.478 Base-Backbone interact. energy: -4.658 local terms energy: -627.655707 where: bonds (distance) C4'-P energy: -127.191 bonds (distance) P-C4' energy: -138.993 flat angles C4'-P-C4' energy: -152.209 flat angles P-C4'-P energy: -76.764 tors. eta vs tors. theta energy: -132.498 Dist. restrs. and SS energy: 15.755 (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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1860.792957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.792957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.617430 (E_RNA) where: Base-Base interactions energy: -1259.897 where: short stacking energy: -515.889 Base-Backbone interact. energy: 6.175 local terms energy: -622.894710 where: bonds (distance) C4'-P energy: -132.532 bonds (distance) P-C4' energy: -129.500 flat angles C4'-P-C4' energy: -141.917 flat angles P-C4'-P energy: -84.443 tors. eta vs tors. theta energy: -134.503 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: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1724.032949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.032949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.936799 (E_RNA) where: Base-Base interactions energy: -1172.103 where: short stacking energy: -451.269 Base-Backbone interact. energy: 3.889 local terms energy: -569.722981 where: bonds (distance) C4'-P energy: -125.467 bonds (distance) P-C4' energy: -135.660 flat angles C4'-P-C4' energy: -131.203 flat angles P-C4'-P energy: -75.828 tors. eta vs tors. theta energy: -101.566 Dist. restrs. and SS energy: 13.904 (S_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: 204 Temperature: 0.900000 Total energy: -2760.391288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.391288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.043900 (E_RNA) where: Base-Base interactions energy: -1890.555 where: short stacking energy: -823.818 Base-Backbone interact. energy: -3.739 local terms energy: -867.749831 where: bonds (distance) C4'-P energy: -163.118 bonds (distance) P-C4' energy: -157.191 flat angles C4'-P-C4' energy: -174.162 flat angles P-C4'-P energy: -126.731 tors. eta vs tors. theta energy: -246.549 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2678.225238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.225238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.981239 (E_RNA) where: Base-Base interactions energy: -1839.862 where: short stacking energy: -804.189 Base-Backbone interact. energy: -0.405 local terms energy: -839.713995 where: bonds (distance) C4'-P energy: -157.364 bonds (distance) P-C4' energy: -158.337 flat angles C4'-P-C4' energy: -182.003 flat angles P-C4'-P energy: -104.713 tors. eta vs tors. theta energy: -237.297 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: 204 Temperature: 1.000000 Total energy: -2573.747271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.747271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.075753 (E_RNA) where: Base-Base interactions energy: -1751.350 where: short stacking energy: -733.195 Base-Backbone interact. energy: -0.149 local terms energy: -823.576267 where: bonds (distance) C4'-P energy: -172.894 bonds (distance) P-C4' energy: -154.884 flat angles C4'-P-C4' energy: -178.240 flat angles P-C4'-P energy: -100.223 tors. eta vs tors. theta energy: -217.336 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: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2436.991827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.991827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.405490 (E_RNA) where: Base-Base interactions energy: -1702.910 where: short stacking energy: -684.745 Base-Backbone interact. energy: -0.155 local terms energy: -736.340590 where: bonds (distance) C4'-P energy: -161.044 bonds (distance) P-C4' energy: -129.108 flat angles C4'-P-C4' energy: -147.805 flat angles P-C4'-P energy: -111.104 tors. eta vs tors. theta energy: -187.279 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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -2352.714544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.714544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.150791 (E_RNA) where: Base-Base interactions energy: -1639.851 where: short stacking energy: -674.307 Base-Backbone interact. energy: 6.714 local terms energy: -729.013496 where: bonds (distance) C4'-P energy: -136.847 bonds (distance) P-C4' energy: -133.396 flat angles C4'-P-C4' energy: -166.288 flat angles P-C4'-P energy: -92.342 tors. eta vs tors. theta energy: -200.141 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -2245.784134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.784134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.633868 (E_RNA) where: Base-Base interactions energy: -1561.256 where: short stacking energy: -643.919 Base-Backbone interact. energy: -1.662 local terms energy: -689.716260 where: bonds (distance) C4'-P energy: -118.392 bonds (distance) P-C4' energy: -132.325 flat angles C4'-P-C4' energy: -160.388 flat angles P-C4'-P energy: -90.796 tors. eta vs tors. theta energy: -187.816 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -2140.644208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.644208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.444709 (E_RNA) where: Base-Base interactions energy: -1479.313 where: short stacking energy: -613.077 Base-Backbone interact. energy: 1.659 local terms energy: -671.790838 where: bonds (distance) C4'-P energy: -125.436 bonds (distance) P-C4' energy: -137.341 flat angles C4'-P-C4' energy: -152.503 flat angles P-C4'-P energy: -103.975 tors. eta vs tors. theta energy: -152.536 Dist. restrs. and SS energy: 8.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1940.073596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.073596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.828989 (E_RNA) where: Base-Base interactions energy: -1340.388 where: short stacking energy: -555.627 Base-Backbone interact. energy: -4.274 local terms energy: -609.166436 where: bonds (distance) C4'-P energy: -116.313 bonds (distance) P-C4' energy: -131.451 flat angles C4'-P-C4' energy: -135.808 flat angles P-C4'-P energy: -87.474 tors. eta vs tors. theta energy: -138.120 Dist. restrs. and SS energy: 13.755 (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: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1857.633340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.633340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.134402 (E_RNA) where: Base-Base interactions energy: -1276.202 where: short stacking energy: -519.778 Base-Backbone interact. energy: 1.156 local terms energy: -594.088365 where: bonds (distance) C4'-P energy: -127.370 bonds (distance) P-C4' energy: -124.630 flat angles C4'-P-C4' energy: -130.455 flat angles P-C4'-P energy: -74.454 tors. eta vs tors. theta energy: -137.180 Dist. restrs. and SS energy: 11.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1735.495955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.495955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.325809 (E_RNA) where: Base-Base interactions energy: -1204.741 where: short stacking energy: -473.292 Base-Backbone interact. energy: 3.032 local terms energy: -549.617243 where: bonds (distance) C4'-P energy: -115.243 bonds (distance) P-C4' energy: -121.451 flat angles C4'-P-C4' energy: -124.875 flat angles P-C4'-P energy: -81.466 tors. eta vs tors. theta energy: -106.582 Dist. restrs. and SS energy: 15.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2737.191690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.191690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.452704 (E_RNA) where: Base-Base interactions energy: -1873.986 where: short stacking energy: -807.022 Base-Backbone interact. energy: 0.863 local terms energy: -865.329440 where: bonds (distance) C4'-P energy: -161.572 bonds (distance) P-C4' energy: -163.118 flat angles C4'-P-C4' energy: -180.055 flat angles P-C4'-P energy: -125.922 tors. eta vs tors. theta energy: -234.663 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2682.728833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.728833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.410519 (E_RNA) where: Base-Base interactions energy: -1849.806 where: short stacking energy: -790.723 Base-Backbone interact. energy: -0.219 local terms energy: -835.386293 where: bonds (distance) C4'-P energy: -144.750 bonds (distance) P-C4' energy: -169.344 flat angles C4'-P-C4' energy: -159.373 flat angles P-C4'-P energy: -121.226 tors. eta vs tors. theta energy: -240.694 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: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2561.745874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.745874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.343703 (E_RNA) where: Base-Base interactions energy: -1786.591 where: short stacking energy: -753.137 Base-Backbone interact. energy: 1.969 local terms energy: -778.721790 where: bonds (distance) C4'-P energy: -155.989 bonds (distance) P-C4' energy: -146.355 flat angles C4'-P-C4' energy: -167.082 flat angles P-C4'-P energy: -95.734 tors. eta vs tors. theta energy: -213.563 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2455.092977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.092977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.236760 (E_RNA) where: Base-Base interactions energy: -1681.795 where: short stacking energy: -687.440 Base-Backbone interact. energy: 1.726 local terms energy: -778.167909 where: bonds (distance) C4'-P energy: -137.134 bonds (distance) P-C4' energy: -164.713 flat angles C4'-P-C4' energy: -156.463 flat angles P-C4'-P energy: -129.286 tors. eta vs tors. theta energy: -190.572 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2373.426411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.426411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.789043 (E_RNA) where: Base-Base interactions energy: -1662.031 where: short stacking energy: -675.800 Base-Backbone interact. energy: -1.874 local terms energy: -720.883657 where: bonds (distance) C4'-P energy: -132.487 bonds (distance) P-C4' energy: -135.746 flat angles C4'-P-C4' energy: -156.073 flat angles P-C4'-P energy: -94.494 tors. eta vs tors. theta energy: -202.085 Dist. restrs. and SS energy: 11.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -2244.597917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.597917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.275272 (E_RNA) where: Base-Base interactions energy: -1561.195 where: short stacking energy: -654.990 Base-Backbone interact. energy: -0.546 local terms energy: -688.534855 where: bonds (distance) C4'-P energy: -138.011 bonds (distance) P-C4' energy: -126.449 flat angles C4'-P-C4' energy: -150.912 flat angles P-C4'-P energy: -101.156 tors. eta vs tors. theta energy: -172.007 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -2100.396368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.396368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.932095 (E_RNA) where: Base-Base interactions energy: -1492.863 where: short stacking energy: -592.091 Base-Backbone interact. energy: -3.038 local terms energy: -613.030419 where: bonds (distance) C4'-P energy: -105.036 bonds (distance) P-C4' energy: -126.306 flat angles C4'-P-C4' energy: -132.996 flat angles P-C4'-P energy: -94.606 tors. eta vs tors. theta energy: -154.086 Dist. restrs. and SS energy: 8.536 (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: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1978.752305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.752305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.099817 (E_RNA) where: Base-Base interactions energy: -1380.775 where: short stacking energy: -545.009 Base-Backbone interact. energy: -1.035 local terms energy: -615.289993 where: bonds (distance) C4'-P energy: -126.119 bonds (distance) P-C4' energy: -111.261 flat angles C4'-P-C4' energy: -143.896 flat angles P-C4'-P energy: -90.080 tors. eta vs tors. theta energy: -143.934 Dist. restrs. and SS energy: 18.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1821.994290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.994290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.992087 (E_RNA) where: Base-Base interactions energy: -1259.285 where: short stacking energy: -524.639 Base-Backbone interact. energy: 2.601 local terms energy: -577.308527 where: bonds (distance) C4'-P energy: -116.838 bonds (distance) P-C4' energy: -105.845 flat angles C4'-P-C4' energy: -120.478 flat angles P-C4'-P energy: -89.248 tors. eta vs tors. theta energy: -144.900 Dist. restrs. and SS energy: 11.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1749.111395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.111395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.088746 (E_RNA) where: Base-Base interactions energy: -1217.740 where: short stacking energy: -485.861 Base-Backbone interact. energy: 3.028 local terms energy: -561.376090 where: bonds (distance) C4'-P energy: -106.393 bonds (distance) P-C4' energy: -127.072 flat angles C4'-P-C4' energy: -121.979 flat angles P-C4'-P energy: -71.563 tors. eta vs tors. theta energy: -134.370 Dist. restrs. and SS energy: 26.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2769.149181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.149181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.554895 (E_RNA) where: Base-Base interactions energy: -1897.180 where: short stacking energy: -827.714 Base-Backbone interact. energy: -4.922 local terms energy: -868.452571 where: bonds (distance) C4'-P energy: -149.407 bonds (distance) P-C4' energy: -150.039 flat angles C4'-P-C4' energy: -192.092 flat angles P-C4'-P energy: -125.441 tors. eta vs tors. theta energy: -251.473 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: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2681.313566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.313566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.579097 (E_RNA) where: Base-Base interactions energy: -1835.924 where: short stacking energy: -773.971 Base-Backbone interact. energy: -4.335 local terms energy: -844.320591 where: bonds (distance) C4'-P energy: -143.074 bonds (distance) P-C4' energy: -156.390 flat angles C4'-P-C4' energy: -177.805 flat angles P-C4'-P energy: -114.685 tors. eta vs tors. theta energy: -252.367 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2582.564716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.564716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.197857 (E_RNA) where: Base-Base interactions energy: -1788.762 where: short stacking energy: -740.761 Base-Backbone interact. energy: -0.231 local terms energy: -797.204598 where: bonds (distance) C4'-P energy: -140.517 bonds (distance) P-C4' energy: -153.168 flat angles C4'-P-C4' energy: -172.544 flat angles P-C4'-P energy: -101.527 tors. eta vs tors. theta energy: -229.449 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: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2469.487621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.487621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.949292 (E_RNA) where: Base-Base interactions energy: -1710.030 where: short stacking energy: -696.485 Base-Backbone interact. energy: -5.647 local terms energy: -757.272320 where: bonds (distance) C4'-P energy: -132.949 bonds (distance) P-C4' energy: -149.159 flat angles C4'-P-C4' energy: -161.253 flat angles P-C4'-P energy: -122.103 tors. eta vs tors. theta energy: -191.808 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2406.020238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.020238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.311975 (E_RNA) where: Base-Base interactions energy: -1670.460 where: short stacking energy: -685.510 Base-Backbone interact. energy: 0.095 local terms energy: -748.947789 where: bonds (distance) C4'-P energy: -143.291 bonds (distance) P-C4' energy: -140.802 flat angles C4'-P-C4' energy: -144.422 flat angles P-C4'-P energy: -111.195 tors. eta vs tors. theta energy: -209.238 Dist. restrs. and SS energy: 13.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2215.504692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.504692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.221033 (E_RNA) where: Base-Base interactions energy: -1469.755 where: short stacking energy: -608.552 Base-Backbone interact. energy: -4.389 local terms energy: -747.077021 where: bonds (distance) C4'-P energy: -143.159 bonds (distance) P-C4' energy: -149.458 flat angles C4'-P-C4' energy: -164.499 flat angles P-C4'-P energy: -115.872 tors. eta vs tors. theta energy: -174.089 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -2037.913586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.913586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.236733 (E_RNA) where: Base-Base interactions energy: -1409.163 where: short stacking energy: -556.882 Base-Backbone interact. energy: 7.210 local terms energy: -648.284179 where: bonds (distance) C4'-P energy: -128.715 bonds (distance) P-C4' energy: -133.265 flat angles C4'-P-C4' energy: -143.559 flat angles P-C4'-P energy: -84.860 tors. eta vs tors. theta energy: -157.886 Dist. restrs. and SS energy: 12.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -2017.650594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.650594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.493257 (E_RNA) where: Base-Base interactions energy: -1411.283 where: short stacking energy: -564.220 Base-Backbone interact. energy: 5.568 local terms energy: -622.778697 where: bonds (distance) C4'-P energy: -124.946 bonds (distance) P-C4' energy: -121.482 flat angles C4'-P-C4' energy: -127.945 flat angles P-C4'-P energy: -87.502 tors. eta vs tors. theta energy: -160.903 Dist. restrs. and SS energy: 10.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1853.411574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.411574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.272346 (E_RNA) where: Base-Base interactions energy: -1240.464 where: short stacking energy: -505.959 Base-Backbone interact. energy: -1.352 local terms energy: -620.456318 where: bonds (distance) C4'-P energy: -128.837 bonds (distance) P-C4' energy: -146.456 flat angles C4'-P-C4' energy: -144.551 flat angles P-C4'-P energy: -78.570 tors. eta vs tors. theta energy: -122.042 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1765.172207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.172207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.756956 (E_RNA) where: Base-Base interactions energy: -1217.011 where: short stacking energy: -498.245 Base-Backbone interact. energy: 3.324 local terms energy: -571.070356 where: bonds (distance) C4'-P energy: -117.910 bonds (distance) P-C4' energy: -112.773 flat angles C4'-P-C4' energy: -131.402 flat angles P-C4'-P energy: -82.655 tors. eta vs tors. theta energy: -126.329 Dist. restrs. and SS energy: 19.585 (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: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2782.298111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.298111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.319575 (E_RNA) where: Base-Base interactions energy: -1909.287 where: short stacking energy: -838.900 Base-Backbone interact. energy: -0.117 local terms energy: -874.915459 where: bonds (distance) C4'-P energy: -165.700 bonds (distance) P-C4' energy: -160.515 flat angles C4'-P-C4' energy: -189.396 flat angles P-C4'-P energy: -114.244 tors. eta vs tors. theta energy: -245.061 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: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2673.466575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.466575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.849237 (E_RNA) where: Base-Base interactions energy: -1847.801 where: short stacking energy: -776.713 Base-Backbone interact. energy: 2.191 local terms energy: -830.239735 where: bonds (distance) C4'-P energy: -148.032 bonds (distance) P-C4' energy: -137.975 flat angles C4'-P-C4' energy: -178.870 flat angles P-C4'-P energy: -117.404 tors. eta vs tors. theta energy: -247.960 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2549.707374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.707374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.865358 (E_RNA) where: Base-Base interactions energy: -1738.056 where: short stacking energy: -736.528 Base-Backbone interact. energy: 4.656 local terms energy: -818.465153 where: bonds (distance) C4'-P energy: -152.791 bonds (distance) P-C4' energy: -160.292 flat angles C4'-P-C4' energy: -175.340 flat angles P-C4'-P energy: -116.247 tors. eta vs tors. theta energy: -213.796 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: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2453.787393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.787393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.131959 (E_RNA) where: Base-Base interactions energy: -1698.120 where: short stacking energy: -699.300 Base-Backbone interact. energy: 8.835 local terms energy: -767.846475 where: bonds (distance) C4'-P energy: -127.359 bonds (distance) P-C4' energy: -155.685 flat angles C4'-P-C4' energy: -170.277 flat angles P-C4'-P energy: -106.435 tors. eta vs tors. theta energy: -208.091 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2371.783593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.783593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.595574 (E_RNA) where: Base-Base interactions energy: -1680.642 where: short stacking energy: -684.044 Base-Backbone interact. energy: 3.154 local terms energy: -710.108130 where: bonds (distance) C4'-P energy: -133.603 bonds (distance) P-C4' energy: -133.121 flat angles C4'-P-C4' energy: -144.231 flat angles P-C4'-P energy: -101.745 tors. eta vs tors. theta energy: -197.408 Dist. restrs. and SS energy: 15.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2210.626167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.626167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.528780 (E_RNA) where: Base-Base interactions energy: -1480.748 where: short stacking energy: -604.313 Base-Backbone interact. energy: -0.051 local terms energy: -735.729383 where: bonds (distance) C4'-P energy: -144.863 bonds (distance) P-C4' energy: -146.546 flat angles C4'-P-C4' energy: -156.086 flat angles P-C4'-P energy: -109.312 tors. eta vs tors. theta energy: -178.923 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -2060.548434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.548434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.874779 (E_RNA) where: Base-Base interactions energy: -1422.019 where: short stacking energy: -591.607 Base-Backbone interact. energy: -2.260 local terms energy: -654.596438 where: bonds (distance) C4'-P energy: -113.453 bonds (distance) P-C4' energy: -142.826 flat angles C4'-P-C4' energy: -146.920 flat angles P-C4'-P energy: -92.566 tors. eta vs tors. theta energy: -158.831 Dist. restrs. and SS energy: 18.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -2000.588769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.588769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.828930 (E_RNA) where: Base-Base interactions energy: -1368.225 where: short stacking energy: -546.192 Base-Backbone interact. energy: -2.617 local terms energy: -641.986414 where: bonds (distance) C4'-P energy: -111.016 bonds (distance) P-C4' energy: -127.825 flat angles C4'-P-C4' energy: -148.060 flat angles P-C4'-P energy: -92.357 tors. eta vs tors. theta energy: -162.728 Dist. restrs. and SS energy: 12.240 (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: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1827.034817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.034817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.329369 (E_RNA) where: Base-Base interactions energy: -1230.327 where: short stacking energy: -518.320 Base-Backbone interact. energy: -3.496 local terms energy: -604.506858 where: bonds (distance) C4'-P energy: -129.741 bonds (distance) P-C4' energy: -120.057 flat angles C4'-P-C4' energy: -125.986 flat angles P-C4'-P energy: -91.908 tors. eta vs tors. theta energy: -136.815 Dist. restrs. and SS energy: 11.295 (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: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1754.802009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.802009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.008838 (E_RNA) where: Base-Base interactions energy: -1212.247 where: short stacking energy: -503.248 Base-Backbone interact. energy: -2.163 local terms energy: -559.598914 where: bonds (distance) C4'-P energy: -108.366 bonds (distance) P-C4' energy: -125.221 flat angles C4'-P-C4' energy: -139.872 flat angles P-C4'-P energy: -69.616 tors. eta vs tors. theta energy: -116.523 Dist. restrs. and SS energy: 19.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2760.365163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.365163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.955475 (E_RNA) where: Base-Base interactions energy: -1885.000 where: short stacking energy: -805.299 Base-Backbone interact. energy: -2.183 local terms energy: -874.772669 where: bonds (distance) C4'-P energy: -156.293 bonds (distance) P-C4' energy: -166.201 flat angles C4'-P-C4' energy: -182.988 flat angles P-C4'-P energy: -119.212 tors. eta vs tors. theta energy: -250.080 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: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2680.684909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.684909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.620240 (E_RNA) where: Base-Base interactions energy: -1839.309 where: short stacking energy: -799.625 Base-Backbone interact. energy: -2.843 local terms energy: -840.467684 where: bonds (distance) C4'-P energy: -157.177 bonds (distance) P-C4' energy: -133.964 flat angles C4'-P-C4' energy: -175.082 flat angles P-C4'-P energy: -135.190 tors. eta vs tors. theta energy: -239.054 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2557.021979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.021979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.686806 (E_RNA) where: Base-Base interactions energy: -1761.933 where: short stacking energy: -755.184 Base-Backbone interact. energy: -1.546 local terms energy: -796.207822 where: bonds (distance) C4'-P energy: -128.891 bonds (distance) P-C4' energy: -139.097 flat angles C4'-P-C4' energy: -184.388 flat angles P-C4'-P energy: -112.624 tors. eta vs tors. theta energy: -231.209 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: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2489.081857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.081857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.446336 (E_RNA) where: Base-Base interactions energy: -1724.354 where: short stacking energy: -713.650 Base-Backbone interact. energy: -0.231 local terms energy: -767.862059 where: bonds (distance) C4'-P energy: -146.433 bonds (distance) P-C4' energy: -125.611 flat angles C4'-P-C4' energy: -165.017 flat angles P-C4'-P energy: -113.749 tors. eta vs tors. theta energy: -217.052 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2375.424649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.424649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.021432 (E_RNA) where: Base-Base interactions energy: -1624.873 where: short stacking energy: -682.235 Base-Backbone interact. energy: -3.941 local terms energy: -759.207955 where: bonds (distance) C4'-P energy: -127.895 bonds (distance) P-C4' energy: -152.063 flat angles C4'-P-C4' energy: -168.949 flat angles P-C4'-P energy: -99.520 tors. eta vs tors. theta energy: -210.781 Dist. restrs. and SS energy: 12.597 (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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -2253.201335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.201335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.214118 (E_RNA) where: Base-Base interactions energy: -1545.356 where: short stacking energy: -631.932 Base-Backbone interact. energy: -2.969 local terms energy: -712.889131 where: bonds (distance) C4'-P energy: -140.757 bonds (distance) P-C4' energy: -124.065 flat angles C4'-P-C4' energy: -153.503 flat angles P-C4'-P energy: -112.076 tors. eta vs tors. theta energy: -182.489 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -2123.168998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.168998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.407188 (E_RNA) where: Base-Base interactions energy: -1462.901 where: short stacking energy: -612.533 Base-Backbone interact. energy: -1.195 local terms energy: -665.311570 where: bonds (distance) C4'-P energy: -129.729 bonds (distance) P-C4' energy: -136.389 flat angles C4'-P-C4' energy: -145.383 flat angles P-C4'-P energy: -85.841 tors. eta vs tors. theta energy: -167.969 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -2009.355726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.355726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.761560 (E_RNA) where: Base-Base interactions energy: -1358.684 where: short stacking energy: -562.670 Base-Backbone interact. energy: 0.502 local terms energy: -668.579431 where: bonds (distance) C4'-P energy: -136.170 bonds (distance) P-C4' energy: -130.830 flat angles C4'-P-C4' energy: -140.063 flat angles P-C4'-P energy: -96.508 tors. eta vs tors. theta energy: -165.008 Dist. restrs. and SS energy: 17.406 (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: 208 Temperature: 1.300000 Total energy: -1816.500431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.500431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.050095 (E_RNA) where: Base-Base interactions energy: -1257.740 where: short stacking energy: -515.139 Base-Backbone interact. energy: -2.655 local terms energy: -574.655065 where: bonds (distance) C4'-P energy: -122.222 bonds (distance) P-C4' energy: -125.589 flat angles C4'-P-C4' energy: -139.526 flat angles P-C4'-P energy: -70.003 tors. eta vs tors. theta energy: -117.315 Dist. restrs. and SS energy: 18.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1730.525490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.525490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.817303 (E_RNA) where: Base-Base interactions energy: -1212.763 where: short stacking energy: -480.090 Base-Backbone interact. energy: 1.627 local terms energy: -533.681203 where: bonds (distance) C4'-P energy: -125.069 bonds (distance) P-C4' energy: -109.800 flat angles C4'-P-C4' energy: -119.085 flat angles P-C4'-P energy: -68.650 tors. eta vs tors. theta energy: -111.078 Dist. restrs. and SS energy: 14.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2764.557130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.557130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.083139 (E_RNA) where: Base-Base interactions energy: -1916.504 where: short stacking energy: -812.691 Base-Backbone interact. energy: -2.601 local terms energy: -846.977743 where: bonds (distance) C4'-P energy: -155.905 bonds (distance) P-C4' energy: -150.594 flat angles C4'-P-C4' energy: -179.414 flat angles P-C4'-P energy: -120.250 tors. eta vs tors. theta energy: -240.815 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: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2731.109857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.109857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.148353 (E_RNA) where: Base-Base interactions energy: -1861.371 where: short stacking energy: -786.366 Base-Backbone interact. energy: -1.944 local terms energy: -869.833912 where: bonds (distance) C4'-P energy: -161.235 bonds (distance) P-C4' energy: -164.865 flat angles C4'-P-C4' energy: -184.868 flat angles P-C4'-P energy: -124.978 tors. eta vs tors. theta energy: -233.887 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2591.527430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.527430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.564485 (E_RNA) where: Base-Base interactions energy: -1800.248 where: short stacking energy: -771.966 Base-Backbone interact. energy: -1.921 local terms energy: -792.395867 where: bonds (distance) C4'-P energy: -146.538 bonds (distance) P-C4' energy: -147.525 flat angles C4'-P-C4' energy: -158.856 flat angles P-C4'-P energy: -121.744 tors. eta vs tors. theta energy: -217.733 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2506.131300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.131300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.044338 (E_RNA) where: Base-Base interactions energy: -1714.505 where: short stacking energy: -713.073 Base-Backbone interact. energy: -1.156 local terms energy: -796.383224 where: bonds (distance) C4'-P energy: -145.046 bonds (distance) P-C4' energy: -174.176 flat angles C4'-P-C4' energy: -179.214 flat angles P-C4'-P energy: -92.752 tors. eta vs tors. theta energy: -205.195 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2338.598945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.598945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.805590 (E_RNA) where: Base-Base interactions energy: -1621.350 where: short stacking energy: -655.575 Base-Backbone interact. energy: 3.738 local terms energy: -735.193561 where: bonds (distance) C4'-P energy: -142.618 bonds (distance) P-C4' energy: -139.339 flat angles C4'-P-C4' energy: -150.774 flat angles P-C4'-P energy: -115.486 tors. eta vs tors. theta energy: -186.976 Dist. restrs. and SS energy: 14.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -2357.032154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.032154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.859519 (E_RNA) where: Base-Base interactions energy: -1611.946 where: short stacking energy: -685.658 Base-Backbone interact. energy: -2.025 local terms energy: -748.888835 where: bonds (distance) C4'-P energy: -137.784 bonds (distance) P-C4' energy: -143.412 flat angles C4'-P-C4' energy: -169.711 flat angles P-C4'-P energy: -92.623 tors. eta vs tors. theta energy: -205.359 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -2114.633451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.633451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.596357 (E_RNA) where: Base-Base interactions energy: -1447.616 where: short stacking energy: -609.562 Base-Backbone interact. energy: -1.361 local terms energy: -679.619983 where: bonds (distance) C4'-P energy: -120.176 bonds (distance) P-C4' energy: -127.785 flat angles C4'-P-C4' energy: -142.781 flat angles P-C4'-P energy: -107.947 tors. eta vs tors. theta energy: -180.932 Dist. restrs. and SS energy: 13.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1931.061904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.061904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.391332 (E_RNA) where: Base-Base interactions energy: -1342.207 where: short stacking energy: -529.506 Base-Backbone interact. energy: 3.221 local terms energy: -611.404910 where: bonds (distance) C4'-P energy: -128.078 bonds (distance) P-C4' energy: -126.512 flat angles C4'-P-C4' energy: -136.319 flat angles P-C4'-P energy: -70.242 tors. eta vs tors. theta energy: -150.254 Dist. restrs. and SS energy: 19.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1860.464132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.464132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.452728 (E_RNA) where: Base-Base interactions energy: -1295.012 where: short stacking energy: -505.521 Base-Backbone interact. energy: -0.165 local terms energy: -581.275745 where: bonds (distance) C4'-P energy: -110.630 bonds (distance) P-C4' energy: -134.390 flat angles C4'-P-C4' energy: -142.658 flat angles P-C4'-P energy: -84.621 tors. eta vs tors. theta energy: -108.976 Dist. restrs. and SS energy: 15.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1722.862753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.862753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.995129 (E_RNA) where: Base-Base interactions energy: -1171.126 where: short stacking energy: -470.209 Base-Backbone interact. energy: -2.180 local terms energy: -560.689233 where: bonds (distance) C4'-P energy: -121.250 bonds (distance) P-C4' energy: -115.030 flat angles C4'-P-C4' energy: -129.391 flat angles P-C4'-P energy: -74.904 tors. eta vs tors. theta energy: -120.115 Dist. restrs. and SS energy: 11.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2789.904961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.904961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.841289 (E_RNA) where: Base-Base interactions energy: -1914.686 where: short stacking energy: -802.283 Base-Backbone interact. energy: -1.043 local terms energy: -875.111468 where: bonds (distance) C4'-P energy: -165.510 bonds (distance) P-C4' energy: -157.066 flat angles C4'-P-C4' energy: -181.142 flat angles P-C4'-P energy: -125.575 tors. eta vs tors. theta energy: -245.818 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2680.827707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.827707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.466126 (E_RNA) where: Base-Base interactions energy: -1847.164 where: short stacking energy: -791.482 Base-Backbone interact. energy: -3.291 local terms energy: -833.011222 where: bonds (distance) C4'-P energy: -157.526 bonds (distance) P-C4' energy: -140.211 flat angles C4'-P-C4' energy: -176.862 flat angles P-C4'-P energy: -111.715 tors. eta vs tors. theta energy: -246.697 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: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2604.369810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.369810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.800264 (E_RNA) where: Base-Base interactions energy: -1789.787 where: short stacking energy: -757.266 Base-Backbone interact. energy: -1.166 local terms energy: -815.847375 where: bonds (distance) C4'-P energy: -159.065 bonds (distance) P-C4' energy: -136.467 flat angles C4'-P-C4' energy: -163.986 flat angles P-C4'-P energy: -125.417 tors. eta vs tors. theta energy: -230.913 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2498.960949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.960949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.413067 (E_RNA) where: Base-Base interactions energy: -1748.388 where: short stacking energy: -703.565 Base-Backbone interact. energy: 2.776 local terms energy: -754.801075 where: bonds (distance) C4'-P energy: -139.817 bonds (distance) P-C4' energy: -121.725 flat angles C4'-P-C4' energy: -185.094 flat angles P-C4'-P energy: -96.172 tors. eta vs tors. theta energy: -211.994 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -2353.171678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.171678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.517614 (E_RNA) where: Base-Base interactions energy: -1617.024 where: short stacking energy: -634.527 Base-Backbone interact. energy: -0.511 local terms energy: -748.982740 where: bonds (distance) C4'-P energy: -155.452 bonds (distance) P-C4' energy: -142.698 flat angles C4'-P-C4' energy: -164.825 flat angles P-C4'-P energy: -104.609 tors. eta vs tors. theta energy: -181.398 Dist. restrs. and SS energy: 13.346 (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: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2293.128335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.128335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.070145 (E_RNA) where: Base-Base interactions energy: -1581.434 where: short stacking energy: -660.240 Base-Backbone interact. energy: 0.405 local terms energy: -720.040805 where: bonds (distance) C4'-P energy: -118.247 bonds (distance) P-C4' energy: -137.356 flat angles C4'-P-C4' energy: -146.665 flat angles P-C4'-P energy: -115.697 tors. eta vs tors. theta energy: -202.076 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -2113.868396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.868396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.189195 (E_RNA) where: Base-Base interactions energy: -1458.777 where: short stacking energy: -590.399 Base-Backbone interact. energy: 0.745 local terms energy: -672.156370 where: bonds (distance) C4'-P energy: -130.381 bonds (distance) P-C4' energy: -126.192 flat angles C4'-P-C4' energy: -146.800 flat angles P-C4'-P energy: -104.631 tors. eta vs tors. theta energy: -164.152 Dist. restrs. and SS energy: 16.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1978.797173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.797173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.951961 (E_RNA) where: Base-Base interactions energy: -1359.509 where: short stacking energy: -575.477 Base-Backbone interact. energy: 0.170 local terms energy: -632.612448 where: bonds (distance) C4'-P energy: -112.086 bonds (distance) P-C4' energy: -133.686 flat angles C4'-P-C4' energy: -149.058 flat angles P-C4'-P energy: -78.745 tors. eta vs tors. theta energy: -159.037 Dist. restrs. and SS energy: 13.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1841.920238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.920238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.053283 (E_RNA) where: Base-Base interactions energy: -1283.838 where: short stacking energy: -517.313 Base-Backbone interact. energy: 9.348 local terms energy: -586.563342 where: bonds (distance) C4'-P energy: -125.165 bonds (distance) P-C4' energy: -119.191 flat angles C4'-P-C4' energy: -130.169 flat angles P-C4'-P energy: -78.647 tors. eta vs tors. theta energy: -133.391 Dist. restrs. and SS energy: 19.133 (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: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1752.349099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.349099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.089096 (E_RNA) where: Base-Base interactions energy: -1215.290 where: short stacking energy: -518.403 Base-Backbone interact. energy: 7.292 local terms energy: -562.091518 where: bonds (distance) C4'-P energy: -109.771 bonds (distance) P-C4' energy: -115.347 flat angles C4'-P-C4' energy: -128.279 flat angles P-C4'-P energy: -86.939 tors. eta vs tors. theta energy: -121.756 Dist. restrs. and SS energy: 17.740 (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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2755.723204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.723204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.863717 (E_RNA) where: Base-Base interactions energy: -1890.956 where: short stacking energy: -808.302 Base-Backbone interact. energy: -7.145 local terms energy: -859.762997 where: bonds (distance) C4'-P energy: -168.264 bonds (distance) P-C4' energy: -143.706 flat angles C4'-P-C4' energy: -184.130 flat angles P-C4'-P energy: -115.166 tors. eta vs tors. theta energy: -248.497 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2705.146995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.146995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.652420 (E_RNA) where: Base-Base interactions energy: -1862.094 where: short stacking energy: -782.006 Base-Backbone interact. energy: -2.522 local terms energy: -843.036645 where: bonds (distance) C4'-P energy: -162.461 bonds (distance) P-C4' energy: -153.771 flat angles C4'-P-C4' energy: -167.867 flat angles P-C4'-P energy: -113.030 tors. eta vs tors. theta energy: -245.908 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: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2607.478104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.478104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.820330 (E_RNA) where: Base-Base interactions energy: -1795.571 where: short stacking energy: -747.339 Base-Backbone interact. energy: -0.401 local terms energy: -813.848271 where: bonds (distance) C4'-P energy: -134.159 bonds (distance) P-C4' energy: -167.355 flat angles C4'-P-C4' energy: -174.072 flat angles P-C4'-P energy: -114.727 tors. eta vs tors. theta energy: -223.535 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2515.335046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.335046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.632103 (E_RNA) where: Base-Base interactions energy: -1730.208 where: short stacking energy: -717.026 Base-Backbone interact. energy: -3.686 local terms energy: -785.738073 where: bonds (distance) C4'-P energy: -151.694 bonds (distance) P-C4' energy: -154.368 flat angles C4'-P-C4' energy: -166.753 flat angles P-C4'-P energy: -95.641 tors. eta vs tors. theta energy: -217.282 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2415.369741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.369741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.264738 (E_RNA) where: Base-Base interactions energy: -1675.548 where: short stacking energy: -705.474 Base-Backbone interact. energy: -1.667 local terms energy: -747.049414 where: bonds (distance) C4'-P energy: -140.815 bonds (distance) P-C4' energy: -145.847 flat angles C4'-P-C4' energy: -159.750 flat angles P-C4'-P energy: -99.989 tors. eta vs tors. theta energy: -200.649 Dist. restrs. and SS energy: 8.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2234.918047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.918047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.667560 (E_RNA) where: Base-Base interactions energy: -1547.997 where: short stacking energy: -659.722 Base-Backbone interact. energy: -2.591 local terms energy: -695.079839 where: bonds (distance) C4'-P energy: -130.308 bonds (distance) P-C4' energy: -115.869 flat angles C4'-P-C4' energy: -167.628 flat angles P-C4'-P energy: -90.475 tors. eta vs tors. theta energy: -190.800 Dist. restrs. and SS energy: 10.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -2156.272103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.272103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.224607 (E_RNA) where: Base-Base interactions energy: -1479.323 where: short stacking energy: -603.650 Base-Backbone interact. energy: -0.349 local terms energy: -683.552937 where: bonds (distance) C4'-P energy: -106.886 bonds (distance) P-C4' energy: -154.076 flat angles C4'-P-C4' energy: -152.960 flat angles P-C4'-P energy: -92.636 tors. eta vs tors. theta energy: -176.996 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1933.793485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.793485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.206689 (E_RNA) where: Base-Base interactions energy: -1318.165 where: short stacking energy: -533.712 Base-Backbone interact. energy: -4.453 local terms energy: -627.589004 where: bonds (distance) C4'-P energy: -126.870 bonds (distance) P-C4' energy: -120.858 flat angles C4'-P-C4' energy: -145.151 flat angles P-C4'-P energy: -93.529 tors. eta vs tors. theta energy: -141.182 Dist. restrs. and SS energy: 16.413 (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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1824.564723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.564723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.545017 (E_RNA) where: Base-Base interactions energy: -1264.916 where: short stacking energy: -534.037 Base-Backbone interact. energy: -0.624 local terms energy: -578.004239 where: bonds (distance) C4'-P energy: -125.816 bonds (distance) P-C4' energy: -115.935 flat angles C4'-P-C4' energy: -138.448 flat angles P-C4'-P energy: -69.677 tors. eta vs tors. theta energy: -128.129 Dist. restrs. and SS energy: 18.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1776.313447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.313447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.802130 (E_RNA) where: Base-Base interactions energy: -1275.894 where: short stacking energy: -530.450 Base-Backbone interact. energy: 3.322 local terms energy: -516.229743 where: bonds (distance) C4'-P energy: -107.834 bonds (distance) P-C4' energy: -84.724 flat angles C4'-P-C4' energy: -119.525 flat angles P-C4'-P energy: -84.694 tors. eta vs tors. theta energy: -119.452 Dist. restrs. and SS energy: 12.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2780.514427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.514427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.124564 (E_RNA) where: Base-Base interactions energy: -1913.081 where: short stacking energy: -844.578 Base-Backbone interact. energy: -1.105 local terms energy: -867.939359 where: bonds (distance) C4'-P energy: -150.362 bonds (distance) P-C4' energy: -169.014 flat angles C4'-P-C4' energy: -178.387 flat angles P-C4'-P energy: -116.314 tors. eta vs tors. theta energy: -253.861 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2718.395519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.395519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.965982 (E_RNA) where: Base-Base interactions energy: -1844.296 where: short stacking energy: -817.205 Base-Backbone interact. energy: -1.125 local terms energy: -875.545154 where: bonds (distance) C4'-P energy: -160.498 bonds (distance) P-C4' energy: -168.195 flat angles C4'-P-C4' energy: -173.706 flat angles P-C4'-P energy: -123.790 tors. eta vs tors. theta energy: -249.357 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: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2563.914380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.914380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.927216 (E_RNA) where: Base-Base interactions energy: -1804.361 where: short stacking energy: -745.614 Base-Backbone interact. energy: -2.718 local terms energy: -759.848434 where: bonds (distance) C4'-P energy: -136.766 bonds (distance) P-C4' energy: -145.223 flat angles C4'-P-C4' energy: -157.723 flat angles P-C4'-P energy: -107.256 tors. eta vs tors. theta energy: -212.880 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: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2506.430057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.430057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.908191 (E_RNA) where: Base-Base interactions energy: -1746.705 where: short stacking energy: -729.619 Base-Backbone interact. energy: 6.299 local terms energy: -768.502480 where: bonds (distance) C4'-P energy: -125.954 bonds (distance) P-C4' energy: -155.601 flat angles C4'-P-C4' energy: -162.805 flat angles P-C4'-P energy: -112.165 tors. eta vs tors. theta energy: -211.977 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2355.492228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.492228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.048789 (E_RNA) where: Base-Base interactions energy: -1632.379 where: short stacking energy: -646.555 Base-Backbone interact. energy: 0.624 local terms energy: -735.292943 where: bonds (distance) C4'-P energy: -141.403 bonds (distance) P-C4' energy: -143.240 flat angles C4'-P-C4' energy: -149.674 flat angles P-C4'-P energy: -106.205 tors. eta vs tors. theta energy: -194.772 Dist. restrs. and SS energy: 11.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2252.955946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.955946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.264555 (E_RNA) where: Base-Base interactions energy: -1572.933 where: short stacking energy: -635.678 Base-Backbone interact. energy: 6.098 local terms energy: -690.429920 where: bonds (distance) C4'-P energy: -130.296 bonds (distance) P-C4' energy: -131.063 flat angles C4'-P-C4' energy: -149.713 flat angles P-C4'-P energy: -82.822 tors. eta vs tors. theta energy: -196.536 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -2177.697421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.697421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.921474 (E_RNA) where: Base-Base interactions energy: -1506.015 where: short stacking energy: -623.607 Base-Backbone interact. energy: -0.587 local terms energy: -678.320165 where: bonds (distance) C4'-P energy: -122.610 bonds (distance) P-C4' energy: -130.077 flat angles C4'-P-C4' energy: -142.263 flat angles P-C4'-P energy: -109.829 tors. eta vs tors. theta energy: -173.541 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1930.815740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.815740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.450452 (E_RNA) where: Base-Base interactions energy: -1358.728 where: short stacking energy: -542.732 Base-Backbone interact. energy: -3.069 local terms energy: -583.653232 where: bonds (distance) C4'-P energy: -126.443 bonds (distance) P-C4' energy: -116.065 flat angles C4'-P-C4' energy: -146.145 flat angles P-C4'-P energy: -56.809 tors. eta vs tors. theta energy: -138.191 Dist. restrs. and SS energy: 14.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1879.170060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.170060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.906618 (E_RNA) where: Base-Base interactions energy: -1275.632 where: short stacking energy: -541.706 Base-Backbone interact. energy: -1.560 local terms energy: -614.714870 where: bonds (distance) C4'-P energy: -136.137 bonds (distance) P-C4' energy: -125.899 flat angles C4'-P-C4' energy: -128.696 flat angles P-C4'-P energy: -75.166 tors. eta vs tors. theta energy: -148.817 Dist. restrs. and SS energy: 12.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1681.291455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.291455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.717575 (E_RNA) where: Base-Base interactions energy: -1157.482 where: short stacking energy: -462.915 Base-Backbone interact. energy: -2.159 local terms energy: -538.075681 where: bonds (distance) C4'-P energy: -103.421 bonds (distance) P-C4' energy: -126.777 flat angles C4'-P-C4' energy: -123.011 flat angles P-C4'-P energy: -67.752 tors. eta vs tors. theta energy: -117.113 Dist. restrs. and SS energy: 16.426 (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: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2772.465615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.465615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.108266 (E_RNA) where: Base-Base interactions energy: -1914.207 where: short stacking energy: -811.595 Base-Backbone interact. energy: -2.793 local terms energy: -856.108468 where: bonds (distance) C4'-P energy: -152.209 bonds (distance) P-C4' energy: -157.090 flat angles C4'-P-C4' energy: -179.036 flat angles P-C4'-P energy: -121.798 tors. eta vs tors. theta energy: -245.975 Dist. restrs. and SS energy: 0.643 (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: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2687.506930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.506930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.072325 (E_RNA) where: Base-Base interactions energy: -1834.601 where: short stacking energy: -777.620 Base-Backbone interact. energy: -2.830 local terms energy: -851.641381 where: bonds (distance) C4'-P energy: -145.850 bonds (distance) P-C4' energy: -172.797 flat angles C4'-P-C4' energy: -186.247 flat angles P-C4'-P energy: -105.093 tors. eta vs tors. theta energy: -241.654 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: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2576.254391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.254391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.956492 (E_RNA) where: Base-Base interactions energy: -1759.765 where: short stacking energy: -726.013 Base-Backbone interact. energy: -4.481 local terms energy: -818.710691 where: bonds (distance) C4'-P energy: -160.129 bonds (distance) P-C4' energy: -161.667 flat angles C4'-P-C4' energy: -167.420 flat angles P-C4'-P energy: -113.680 tors. eta vs tors. theta energy: -215.814 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2474.536771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.536771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.664020 (E_RNA) where: Base-Base interactions energy: -1695.978 where: short stacking energy: -714.491 Base-Backbone interact. energy: -3.871 local terms energy: -777.815045 where: bonds (distance) C4'-P energy: -135.125 bonds (distance) P-C4' energy: -149.765 flat angles C4'-P-C4' energy: -175.956 flat angles P-C4'-P energy: -110.730 tors. eta vs tors. theta energy: -206.240 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: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2315.482788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.482788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.023693 (E_RNA) where: Base-Base interactions energy: -1629.467 where: short stacking energy: -651.212 Base-Backbone interact. energy: -0.756 local terms energy: -702.801089 where: bonds (distance) C4'-P energy: -133.679 bonds (distance) P-C4' energy: -145.512 flat angles C4'-P-C4' energy: -136.483 flat angles P-C4'-P energy: -103.694 tors. eta vs tors. theta energy: -183.433 Dist. restrs. and SS energy: 17.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2186.646211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.646211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.034633 (E_RNA) where: Base-Base interactions energy: -1502.375 where: short stacking energy: -635.366 Base-Backbone interact. energy: -2.373 local terms energy: -697.287151 where: bonds (distance) C4'-P energy: -137.837 bonds (distance) P-C4' energy: -121.732 flat angles C4'-P-C4' energy: -150.408 flat angles P-C4'-P energy: -107.756 tors. eta vs tors. theta energy: -179.553 Dist. restrs. and SS energy: 15.388 (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: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -2155.494761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.494761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.769891 (E_RNA) where: Base-Base interactions energy: -1524.490 where: short stacking energy: -600.475 Base-Backbone interact. energy: -1.620 local terms energy: -641.660679 where: bonds (distance) C4'-P energy: -132.133 bonds (distance) P-C4' energy: -129.341 flat angles C4'-P-C4' energy: -149.721 flat angles P-C4'-P energy: -66.220 tors. eta vs tors. theta energy: -164.246 Dist. restrs. and SS energy: 12.275 (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: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1933.260282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.260282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.836348 (E_RNA) where: Base-Base interactions energy: -1311.796 where: short stacking energy: -529.191 Base-Backbone interact. energy: 0.676 local terms energy: -637.715786 where: bonds (distance) C4'-P energy: -116.337 bonds (distance) P-C4' energy: -130.472 flat angles C4'-P-C4' energy: -167.214 flat angles P-C4'-P energy: -82.843 tors. eta vs tors. theta energy: -140.849 Dist. restrs. and SS energy: 15.576 (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: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1862.297883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.297883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.719852 (E_RNA) where: Base-Base interactions energy: -1251.675 where: short stacking energy: -508.777 Base-Backbone interact. energy: -1.467 local terms energy: -629.577617 where: bonds (distance) C4'-P energy: -140.540 bonds (distance) P-C4' energy: -123.542 flat angles C4'-P-C4' energy: -137.873 flat angles P-C4'-P energy: -88.748 tors. eta vs tors. theta energy: -138.875 Dist. restrs. and SS energy: 20.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1706.881919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.881919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.477974 (E_RNA) where: Base-Base interactions energy: -1184.074 where: short stacking energy: -484.014 Base-Backbone interact. energy: -1.909 local terms energy: -540.495127 where: bonds (distance) C4'-P energy: -121.249 bonds (distance) P-C4' energy: -112.343 flat angles C4'-P-C4' energy: -114.658 flat angles P-C4'-P energy: -82.585 tors. eta vs tors. theta energy: -109.660 Dist. restrs. and SS energy: 19.596 (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: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2780.121516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.121516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.506693 (E_RNA) where: Base-Base interactions energy: -1908.892 where: short stacking energy: -800.018 Base-Backbone interact. energy: -3.283 local terms energy: -869.331763 where: bonds (distance) C4'-P energy: -147.752 bonds (distance) P-C4' energy: -166.597 flat angles C4'-P-C4' energy: -192.015 flat angles P-C4'-P energy: -121.297 tors. eta vs tors. theta energy: -241.672 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2661.437007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.437007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.316383 (E_RNA) where: Base-Base interactions energy: -1836.955 where: short stacking energy: -759.101 Base-Backbone interact. energy: 0.299 local terms energy: -826.659822 where: bonds (distance) C4'-P energy: -154.607 bonds (distance) P-C4' energy: -152.377 flat angles C4'-P-C4' energy: -180.283 flat angles P-C4'-P energy: -106.516 tors. eta vs tors. theta energy: -232.876 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: 214 Temperature: 1.000000 Total energy: -2564.601910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.601910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.131699 (E_RNA) where: Base-Base interactions energy: -1778.885 where: short stacking energy: -714.341 Base-Backbone interact. energy: 0.138 local terms energy: -789.384094 where: bonds (distance) C4'-P energy: -154.039 bonds (distance) P-C4' energy: -140.201 flat angles C4'-P-C4' energy: -175.935 flat angles P-C4'-P energy: -110.347 tors. eta vs tors. theta energy: -208.862 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2513.744858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.744858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.132016 (E_RNA) where: Base-Base interactions energy: -1767.376 where: short stacking energy: -705.903 Base-Backbone interact. energy: -0.716 local terms energy: -750.039966 where: bonds (distance) C4'-P energy: -124.631 bonds (distance) P-C4' energy: -140.553 flat angles C4'-P-C4' energy: -165.475 flat angles P-C4'-P energy: -115.506 tors. eta vs tors. theta energy: -203.875 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2362.240256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.240256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.180118 (E_RNA) where: Base-Base interactions energy: -1657.799 where: short stacking energy: -638.561 Base-Backbone interact. energy: 1.413 local terms energy: -721.794166 where: bonds (distance) C4'-P energy: -137.288 bonds (distance) P-C4' energy: -145.801 flat angles C4'-P-C4' energy: -158.005 flat angles P-C4'-P energy: -93.321 tors. eta vs tors. theta energy: -187.380 Dist. restrs. and SS energy: 15.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -2189.895396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.895396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.942033 (E_RNA) where: Base-Base interactions energy: -1499.704 where: short stacking energy: -607.729 Base-Backbone interact. energy: -2.569 local terms energy: -693.669051 where: bonds (distance) C4'-P energy: -142.486 bonds (distance) P-C4' energy: -120.636 flat angles C4'-P-C4' energy: -149.976 flat angles P-C4'-P energy: -105.043 tors. eta vs tors. theta energy: -175.529 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -2161.605313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.605313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.727637 (E_RNA) where: Base-Base interactions energy: -1485.350 where: short stacking energy: -600.062 Base-Backbone interact. energy: 11.575 local terms energy: -702.952861 where: bonds (distance) C4'-P energy: -138.604 bonds (distance) P-C4' energy: -131.234 flat angles C4'-P-C4' energy: -156.956 flat angles P-C4'-P energy: -97.309 tors. eta vs tors. theta energy: -178.851 Dist. restrs. and SS energy: 15.122 (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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1940.276817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.276817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.273142 (E_RNA) where: Base-Base interactions energy: -1318.613 where: short stacking energy: -535.899 Base-Backbone interact. energy: -3.518 local terms energy: -629.142805 where: bonds (distance) C4'-P energy: -120.023 bonds (distance) P-C4' energy: -134.228 flat angles C4'-P-C4' energy: -145.212 flat angles P-C4'-P energy: -83.284 tors. eta vs tors. theta energy: -146.395 Dist. restrs. and SS energy: 10.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1857.437531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.437531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.110980 (E_RNA) where: Base-Base interactions energy: -1259.506 where: short stacking energy: -514.655 Base-Backbone interact. energy: -0.530 local terms energy: -608.074753 where: bonds (distance) C4'-P energy: -125.507 bonds (distance) P-C4' energy: -126.083 flat angles C4'-P-C4' energy: -146.305 flat angles P-C4'-P energy: -63.407 tors. eta vs tors. theta energy: -146.773 Dist. restrs. and SS energy: 10.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1748.142767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.142767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.007175 (E_RNA) where: Base-Base interactions energy: -1191.698 where: short stacking energy: -485.197 Base-Backbone interact. energy: 2.012 local terms energy: -576.321104 where: bonds (distance) C4'-P energy: -107.740 bonds (distance) P-C4' energy: -141.047 flat angles C4'-P-C4' energy: -140.680 flat angles P-C4'-P energy: -66.142 tors. eta vs tors. theta energy: -120.712 Dist. restrs. and SS energy: 17.864 (S_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: 215 Temperature: 0.900000 Total energy: -2777.456429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.456429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.673427 (E_RNA) where: Base-Base interactions energy: -1907.645 where: short stacking energy: -822.132 Base-Backbone interact. energy: -4.207 local terms energy: -866.821530 where: bonds (distance) C4'-P energy: -153.763 bonds (distance) P-C4' energy: -151.232 flat angles C4'-P-C4' energy: -181.818 flat angles P-C4'-P energy: -128.069 tors. eta vs tors. theta energy: -251.938 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: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2669.261414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.261414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.519456 (E_RNA) where: Base-Base interactions energy: -1794.402 where: short stacking energy: -765.870 Base-Backbone interact. energy: -1.439 local terms energy: -875.678696 where: bonds (distance) C4'-P energy: -164.106 bonds (distance) P-C4' energy: -154.992 flat angles C4'-P-C4' energy: -180.808 flat angles P-C4'-P energy: -130.735 tors. eta vs tors. theta energy: -245.038 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2530.612375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.612375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.550689 (E_RNA) where: Base-Base interactions energy: -1746.984 where: short stacking energy: -720.651 Base-Backbone interact. energy: -3.886 local terms energy: -781.681051 where: bonds (distance) C4'-P energy: -147.410 bonds (distance) P-C4' energy: -153.161 flat angles C4'-P-C4' energy: -155.255 flat angles P-C4'-P energy: -100.938 tors. eta vs tors. theta energy: -224.917 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: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2503.736925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.736925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.597042 (E_RNA) where: Base-Base interactions energy: -1730.784 where: short stacking energy: -702.818 Base-Backbone interact. energy: -2.959 local terms energy: -771.854228 where: bonds (distance) C4'-P energy: -141.404 bonds (distance) P-C4' energy: -139.882 flat angles C4'-P-C4' energy: -177.695 flat angles P-C4'-P energy: -107.598 tors. eta vs tors. theta energy: -205.275 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2379.298744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.298744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.028018 (E_RNA) where: Base-Base interactions energy: -1681.197 where: short stacking energy: -648.424 Base-Backbone interact. energy: -3.783 local terms energy: -706.048416 where: bonds (distance) C4'-P energy: -146.538 bonds (distance) P-C4' energy: -140.299 flat angles C4'-P-C4' energy: -144.802 flat angles P-C4'-P energy: -96.873 tors. eta vs tors. theta energy: -177.535 Dist. restrs. and SS energy: 11.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2210.658415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.658415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.870913 (E_RNA) where: Base-Base interactions energy: -1530.090 where: short stacking energy: -619.454 Base-Backbone interact. energy: -3.172 local terms energy: -688.608828 where: bonds (distance) C4'-P energy: -137.407 bonds (distance) P-C4' energy: -158.690 flat angles C4'-P-C4' energy: -143.121 flat angles P-C4'-P energy: -83.511 tors. eta vs tors. theta energy: -165.879 Dist. restrs. and SS energy: 11.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -2185.033342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.033342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.771717 (E_RNA) where: Base-Base interactions energy: -1499.647 where: short stacking energy: -615.011 Base-Backbone interact. energy: 0.597 local terms energy: -695.721730 where: bonds (distance) C4'-P energy: -122.247 bonds (distance) P-C4' energy: -150.778 flat angles C4'-P-C4' energy: -138.536 flat angles P-C4'-P energy: -96.815 tors. eta vs tors. theta energy: -187.345 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1943.809227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.809227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.079058 (E_RNA) where: Base-Base interactions energy: -1347.914 where: short stacking energy: -543.060 Base-Backbone interact. energy: -1.747 local terms energy: -599.418658 where: bonds (distance) C4'-P energy: -113.023 bonds (distance) P-C4' energy: -123.617 flat angles C4'-P-C4' energy: -127.104 flat angles P-C4'-P energy: -87.493 tors. eta vs tors. theta energy: -148.182 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1841.752002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.752002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.981748 (E_RNA) where: Base-Base interactions energy: -1281.627 where: short stacking energy: -500.552 Base-Backbone interact. energy: 0.319 local terms energy: -579.674177 where: bonds (distance) C4'-P energy: -127.541 bonds (distance) P-C4' energy: -119.395 flat angles C4'-P-C4' energy: -139.356 flat angles P-C4'-P energy: -67.824 tors. eta vs tors. theta energy: -125.559 Dist. restrs. and SS energy: 19.230 (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: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1775.727599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.727599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.071528 (E_RNA) where: Base-Base interactions energy: -1234.393 where: short stacking energy: -508.384 Base-Backbone interact. energy: 9.425 local terms energy: -572.103189 where: bonds (distance) C4'-P energy: -117.030 bonds (distance) P-C4' energy: -109.402 flat angles C4'-P-C4' energy: -136.085 flat angles P-C4'-P energy: -79.140 tors. eta vs tors. theta energy: -130.447 Dist. restrs. and SS energy: 21.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2804.401711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.401711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.709900 (E_RNA) where: Base-Base interactions energy: -1934.222 where: short stacking energy: -862.836 Base-Backbone interact. energy: -0.319 local terms energy: -872.169289 where: bonds (distance) C4'-P energy: -147.884 bonds (distance) P-C4' energy: -139.794 flat angles C4'-P-C4' energy: -191.087 flat angles P-C4'-P energy: -133.120 tors. eta vs tors. theta energy: -260.283 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2705.622303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.622303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.597573 (E_RNA) where: Base-Base interactions energy: -1855.651 where: short stacking energy: -812.170 Base-Backbone interact. energy: -2.826 local terms energy: -849.120071 where: bonds (distance) C4'-P energy: -138.373 bonds (distance) P-C4' energy: -161.965 flat angles C4'-P-C4' energy: -186.179 flat angles P-C4'-P energy: -111.762 tors. eta vs tors. theta energy: -250.840 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: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2570.565118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.565118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.628333 (E_RNA) where: Base-Base interactions energy: -1765.942 where: short stacking energy: -708.314 Base-Backbone interact. energy: -3.949 local terms energy: -802.737833 where: bonds (distance) C4'-P energy: -153.015 bonds (distance) P-C4' energy: -150.408 flat angles C4'-P-C4' energy: -168.984 flat angles P-C4'-P energy: -128.535 tors. eta vs tors. theta energy: -201.796 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2451.138378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.138378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.536044 (E_RNA) where: Base-Base interactions energy: -1692.967 where: short stacking energy: -704.843 Base-Backbone interact. energy: -1.650 local terms energy: -761.919098 where: bonds (distance) C4'-P energy: -132.048 bonds (distance) P-C4' energy: -148.082 flat angles C4'-P-C4' energy: -160.238 flat angles P-C4'-P energy: -120.583 tors. eta vs tors. theta energy: -200.968 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2384.772556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.772556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.793323 (E_RNA) where: Base-Base interactions energy: -1657.027 where: short stacking energy: -659.398 Base-Backbone interact. energy: -2.350 local terms energy: -739.416655 where: bonds (distance) C4'-P energy: -142.658 bonds (distance) P-C4' energy: -140.799 flat angles C4'-P-C4' energy: -165.411 flat angles P-C4'-P energy: -94.728 tors. eta vs tors. theta energy: -195.820 Dist. restrs. and SS energy: 14.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -2252.946127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.946127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.297553 (E_RNA) where: Base-Base interactions energy: -1550.048 where: short stacking energy: -634.388 Base-Backbone interact. energy: 0.101 local terms energy: -710.350488 where: bonds (distance) C4'-P energy: -117.782 bonds (distance) P-C4' energy: -141.059 flat angles C4'-P-C4' energy: -165.929 flat angles P-C4'-P energy: -101.949 tors. eta vs tors. theta energy: -183.631 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -2133.246907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.246907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.314984 (E_RNA) where: Base-Base interactions energy: -1490.222 where: short stacking energy: -566.940 Base-Backbone interact. energy: 5.968 local terms energy: -654.061297 where: bonds (distance) C4'-P energy: -126.527 bonds (distance) P-C4' energy: -140.795 flat angles C4'-P-C4' energy: -145.888 flat angles P-C4'-P energy: -74.598 tors. eta vs tors. theta energy: -166.252 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1993.913396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.913396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.835120 (E_RNA) where: Base-Base interactions energy: -1372.359 where: short stacking energy: -563.391 Base-Backbone interact. energy: -0.505 local terms energy: -630.971588 where: bonds (distance) C4'-P energy: -113.718 bonds (distance) P-C4' energy: -129.087 flat angles C4'-P-C4' energy: -134.998 flat angles P-C4'-P energy: -95.671 tors. eta vs tors. theta energy: -157.498 Dist. restrs. and SS energy: 9.922 (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: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1821.160522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.160522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.812611 (E_RNA) where: Base-Base interactions energy: -1284.342 where: short stacking energy: -511.566 Base-Backbone interact. energy: -0.260 local terms energy: -556.210414 where: bonds (distance) C4'-P energy: -98.577 bonds (distance) P-C4' energy: -120.621 flat angles C4'-P-C4' energy: -139.182 flat angles P-C4'-P energy: -74.650 tors. eta vs tors. theta energy: -123.180 Dist. restrs. and SS energy: 19.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1806.039792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.039792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.521311 (E_RNA) where: Base-Base interactions energy: -1246.072 where: short stacking energy: -490.133 Base-Backbone interact. energy: 3.146 local terms energy: -580.595970 where: bonds (distance) C4'-P energy: -127.689 bonds (distance) P-C4' energy: -123.985 flat angles C4'-P-C4' energy: -134.016 flat angles P-C4'-P energy: -81.335 tors. eta vs tors. theta energy: -113.571 Dist. restrs. and SS energy: 17.482 (S_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: 217 Temperature: 0.900000 Total energy: -2788.109301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.109301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.675780 (E_RNA) where: Base-Base interactions energy: -1913.894 where: short stacking energy: -822.146 Base-Backbone interact. energy: -2.922 local terms energy: -872.858959 where: bonds (distance) C4'-P energy: -152.726 bonds (distance) P-C4' energy: -147.052 flat angles C4'-P-C4' energy: -185.474 flat angles P-C4'-P energy: -129.772 tors. eta vs tors. theta energy: -257.836 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: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2715.558938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.558938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.932440 (E_RNA) where: Base-Base interactions energy: -1872.553 where: short stacking energy: -822.839 Base-Backbone interact. energy: -1.345 local terms energy: -845.034287 where: bonds (distance) C4'-P energy: -151.341 bonds (distance) P-C4' energy: -158.108 flat angles C4'-P-C4' energy: -165.424 flat angles P-C4'-P energy: -120.411 tors. eta vs tors. theta energy: -249.750 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2591.479653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.479653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.608071 (E_RNA) where: Base-Base interactions energy: -1823.377 where: short stacking energy: -728.780 Base-Backbone interact. energy: 0.893 local terms energy: -771.123834 where: bonds (distance) C4'-P energy: -145.793 bonds (distance) P-C4' energy: -150.199 flat angles C4'-P-C4' energy: -163.351 flat angles P-C4'-P energy: -109.454 tors. eta vs tors. theta energy: -202.327 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: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2477.424452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.424452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.708085 (E_RNA) where: Base-Base interactions energy: -1706.252 where: short stacking energy: -706.471 Base-Backbone interact. energy: -1.544 local terms energy: -774.911377 where: bonds (distance) C4'-P energy: -132.830 bonds (distance) P-C4' energy: -137.399 flat angles C4'-P-C4' energy: -169.654 flat angles P-C4'-P energy: -116.915 tors. eta vs tors. theta energy: -218.113 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2335.240361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.240361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.039598 (E_RNA) where: Base-Base interactions energy: -1631.239 where: short stacking energy: -660.610 Base-Backbone interact. energy: 3.167 local terms energy: -720.967744 where: bonds (distance) C4'-P energy: -140.842 bonds (distance) P-C4' energy: -135.221 flat angles C4'-P-C4' energy: -152.623 flat angles P-C4'-P energy: -92.326 tors. eta vs tors. theta energy: -199.955 Dist. restrs. and SS energy: 13.799 (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: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2242.216397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.216397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.697374 (E_RNA) where: Base-Base interactions energy: -1558.172 where: short stacking energy: -627.827 Base-Backbone interact. energy: -2.666 local terms energy: -685.859392 where: bonds (distance) C4'-P energy: -145.821 bonds (distance) P-C4' energy: -116.159 flat angles C4'-P-C4' energy: -154.625 flat angles P-C4'-P energy: -92.973 tors. eta vs tors. theta energy: -176.282 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -2200.005922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.005922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.726949 (E_RNA) where: Base-Base interactions energy: -1529.665 where: short stacking energy: -626.854 Base-Backbone interact. energy: -2.664 local terms energy: -677.398652 where: bonds (distance) C4'-P energy: -123.425 bonds (distance) P-C4' energy: -142.917 flat angles C4'-P-C4' energy: -139.380 flat angles P-C4'-P energy: -108.023 tors. eta vs tors. theta energy: -163.653 Dist. restrs. and SS energy: 9.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1993.330170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.330170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.203517 (E_RNA) where: Base-Base interactions energy: -1372.537 where: short stacking energy: -596.386 Base-Backbone interact. energy: 0.500 local terms energy: -639.166678 where: bonds (distance) C4'-P energy: -121.470 bonds (distance) P-C4' energy: -122.660 flat angles C4'-P-C4' energy: -155.652 flat angles P-C4'-P energy: -85.087 tors. eta vs tors. theta energy: -154.297 Dist. restrs. and SS energy: 17.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1808.835753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.835753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.076518 (E_RNA) where: Base-Base interactions energy: -1249.934 where: short stacking energy: -517.343 Base-Backbone interact. energy: 4.449 local terms energy: -589.592229 where: bonds (distance) C4'-P energy: -147.685 bonds (distance) P-C4' energy: -87.672 flat angles C4'-P-C4' energy: -145.791 flat angles P-C4'-P energy: -71.034 tors. eta vs tors. theta energy: -137.410 Dist. restrs. and SS energy: 26.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1742.585538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.585538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.890653 (E_RNA) where: Base-Base interactions energy: -1216.912 where: short stacking energy: -474.896 Base-Backbone interact. energy: 0.509 local terms energy: -537.488337 where: bonds (distance) C4'-P energy: -106.609 bonds (distance) P-C4' energy: -114.966 flat angles C4'-P-C4' energy: -122.174 flat angles P-C4'-P energy: -77.345 tors. eta vs tors. theta energy: -116.394 Dist. restrs. and SS energy: 11.305 (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: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2738.549889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.549889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.019762 (E_RNA) where: Base-Base interactions energy: -1886.335 where: short stacking energy: -788.709 Base-Backbone interact. energy: -3.858 local terms energy: -849.826114 where: bonds (distance) C4'-P energy: -165.466 bonds (distance) P-C4' energy: -145.852 flat angles C4'-P-C4' energy: -181.638 flat angles P-C4'-P energy: -120.093 tors. eta vs tors. theta energy: -236.777 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2697.549164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.549164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.579879 (E_RNA) where: Base-Base interactions energy: -1873.066 where: short stacking energy: -788.193 Base-Backbone interact. energy: 0.059 local terms energy: -826.572671 where: bonds (distance) C4'-P energy: -143.333 bonds (distance) P-C4' energy: -150.003 flat angles C4'-P-C4' energy: -174.843 flat angles P-C4'-P energy: -113.473 tors. eta vs tors. theta energy: -244.920 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: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2590.014747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.014747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.418525 (E_RNA) where: Base-Base interactions energy: -1818.859 where: short stacking energy: -735.938 Base-Backbone interact. energy: -4.163 local terms energy: -771.396973 where: bonds (distance) C4'-P energy: -133.479 bonds (distance) P-C4' energy: -149.005 flat angles C4'-P-C4' energy: -156.548 flat angles P-C4'-P energy: -116.758 tors. eta vs tors. theta energy: -215.607 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2509.676349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.676349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.518769 (E_RNA) where: Base-Base interactions energy: -1768.250 where: short stacking energy: -729.656 Base-Backbone interact. energy: -0.304 local terms energy: -744.965019 where: bonds (distance) C4'-P energy: -117.792 bonds (distance) P-C4' energy: -149.196 flat angles C4'-P-C4' energy: -174.073 flat angles P-C4'-P energy: -97.197 tors. eta vs tors. theta energy: -206.707 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -2384.840542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.840542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.635444 (E_RNA) where: Base-Base interactions energy: -1675.878 where: short stacking energy: -660.907 Base-Backbone interact. energy: -0.279 local terms energy: -721.478519 where: bonds (distance) C4'-P energy: -138.675 bonds (distance) P-C4' energy: -128.008 flat angles C4'-P-C4' energy: -158.342 flat angles P-C4'-P energy: -110.814 tors. eta vs tors. theta energy: -185.640 Dist. restrs. and SS energy: 12.795 (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: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -2191.527434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.527434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.977734 (E_RNA) where: Base-Base interactions energy: -1519.697 where: short stacking energy: -623.061 Base-Backbone interact. energy: -0.555 local terms energy: -686.725509 where: bonds (distance) C4'-P energy: -128.174 bonds (distance) P-C4' energy: -130.797 flat angles C4'-P-C4' energy: -149.615 flat angles P-C4'-P energy: -97.119 tors. eta vs tors. theta energy: -181.021 Dist. restrs. and SS energy: 15.450 (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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -2152.741456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.741456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.187656 (E_RNA) where: Base-Base interactions energy: -1500.224 where: short stacking energy: -633.388 Base-Backbone interact. energy: 3.032 local terms energy: -662.996285 where: bonds (distance) C4'-P energy: -135.093 bonds (distance) P-C4' energy: -118.371 flat angles C4'-P-C4' energy: -144.750 flat angles P-C4'-P energy: -87.012 tors. eta vs tors. theta energy: -177.770 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -2018.465004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.465004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.341932 (E_RNA) where: Base-Base interactions energy: -1367.744 where: short stacking energy: -556.283 Base-Backbone interact. energy: -4.069 local terms energy: -654.528667 where: bonds (distance) C4'-P energy: -141.652 bonds (distance) P-C4' energy: -132.405 flat angles C4'-P-C4' energy: -153.504 flat angles P-C4'-P energy: -81.917 tors. eta vs tors. theta energy: -145.050 Dist. restrs. and SS energy: 7.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1876.112528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.112528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.158699 (E_RNA) where: Base-Base interactions energy: -1282.022 where: short stacking energy: -522.674 Base-Backbone interact. energy: 5.840 local terms energy: -612.977556 where: bonds (distance) C4'-P energy: -141.138 bonds (distance) P-C4' energy: -135.431 flat angles C4'-P-C4' energy: -137.586 flat angles P-C4'-P energy: -66.336 tors. eta vs tors. theta energy: -132.488 Dist. restrs. and SS energy: 13.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1770.591423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.591423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.064412 (E_RNA) where: Base-Base interactions energy: -1201.056 where: short stacking energy: -478.886 Base-Backbone interact. energy: -2.886 local terms energy: -578.122273 where: bonds (distance) C4'-P energy: -122.337 bonds (distance) P-C4' energy: -136.860 flat angles C4'-P-C4' energy: -130.956 flat angles P-C4'-P energy: -77.253 tors. eta vs tors. theta energy: -110.716 Dist. restrs. and SS energy: 11.473 (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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2764.539009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.539009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.637757 (E_RNA) where: Base-Base interactions energy: -1901.306 where: short stacking energy: -834.383 Base-Backbone interact. energy: -3.731 local terms energy: -861.600030 where: bonds (distance) C4'-P energy: -150.443 bonds (distance) P-C4' energy: -164.565 flat angles C4'-P-C4' energy: -187.392 flat angles P-C4'-P energy: -115.653 tors. eta vs tors. theta energy: -243.546 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: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2696.283449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.283449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.990856 (E_RNA) where: Base-Base interactions energy: -1869.953 where: short stacking energy: -768.915 Base-Backbone interact. energy: -0.017 local terms energy: -829.020787 where: bonds (distance) C4'-P energy: -141.801 bonds (distance) P-C4' energy: -167.618 flat angles C4'-P-C4' energy: -172.839 flat angles P-C4'-P energy: -129.166 tors. eta vs tors. theta energy: -217.597 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: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2641.524993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.524993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.884779 (E_RNA) where: Base-Base interactions energy: -1830.384 where: short stacking energy: -787.930 Base-Backbone interact. energy: -3.740 local terms energy: -809.761140 where: bonds (distance) C4'-P energy: -152.849 bonds (distance) P-C4' energy: -148.998 flat angles C4'-P-C4' energy: -175.111 flat angles P-C4'-P energy: -94.255 tors. eta vs tors. theta energy: -238.548 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: 219 Temperature: 1.050000 Total energy: -2523.282340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.282340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.714118 (E_RNA) where: Base-Base interactions energy: -1755.125 where: short stacking energy: -740.979 Base-Backbone interact. energy: -3.388 local terms energy: -769.200826 where: bonds (distance) C4'-P energy: -142.433 bonds (distance) P-C4' energy: -143.742 flat angles C4'-P-C4' energy: -158.863 flat angles P-C4'-P energy: -104.565 tors. eta vs tors. theta energy: -219.598 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: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -2362.898326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.898326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.223723 (E_RNA) where: Base-Base interactions energy: -1676.391 where: short stacking energy: -667.423 Base-Backbone interact. energy: 2.474 local terms energy: -702.306108 where: bonds (distance) C4'-P energy: -132.522 bonds (distance) P-C4' energy: -135.393 flat angles C4'-P-C4' energy: -157.997 flat angles P-C4'-P energy: -94.868 tors. eta vs tors. theta energy: -181.527 Dist. restrs. and SS energy: 13.325 (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: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2230.798492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.798492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.733526 (E_RNA) where: Base-Base interactions energy: -1530.856 where: short stacking energy: -617.420 Base-Backbone interact. energy: -0.781 local terms energy: -706.095956 where: bonds (distance) C4'-P energy: -132.860 bonds (distance) P-C4' energy: -143.219 flat angles C4'-P-C4' energy: -167.393 flat angles P-C4'-P energy: -94.946 tors. eta vs tors. theta energy: -167.678 Dist. restrs. and SS energy: 6.935 (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: 219 Temperature: 1.200000 Total energy: -2140.560072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.560072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.757622 (E_RNA) where: Base-Base interactions energy: -1458.259 where: short stacking energy: -591.892 Base-Backbone interact. energy: -1.370 local terms energy: -686.127701 where: bonds (distance) C4'-P energy: -125.149 bonds (distance) P-C4' energy: -160.995 flat angles C4'-P-C4' energy: -150.597 flat angles P-C4'-P energy: -73.614 tors. eta vs tors. theta energy: -175.773 Dist. restrs. and SS energy: 5.198 (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: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1959.117816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.117816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.355476 (E_RNA) where: Base-Base interactions energy: -1359.803 where: short stacking energy: -571.627 Base-Backbone interact. energy: -2.722 local terms energy: -608.830210 where: bonds (distance) C4'-P energy: -105.086 bonds (distance) P-C4' energy: -126.467 flat angles C4'-P-C4' energy: -143.242 flat angles P-C4'-P energy: -83.516 tors. eta vs tors. theta energy: -150.519 Dist. restrs. and SS energy: 12.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1835.909778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.909778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.663764 (E_RNA) where: Base-Base interactions energy: -1248.714 where: short stacking energy: -500.333 Base-Backbone interact. energy: -1.141 local terms energy: -600.809088 where: bonds (distance) C4'-P energy: -115.295 bonds (distance) P-C4' energy: -131.173 flat angles C4'-P-C4' energy: -143.390 flat angles P-C4'-P energy: -87.674 tors. eta vs tors. theta energy: -123.278 Dist. restrs. and SS energy: 14.754 (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: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1758.142588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.142588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.040427 (E_RNA) where: Base-Base interactions energy: -1220.291 where: short stacking energy: -497.027 Base-Backbone interact. energy: 3.691 local terms energy: -560.440387 where: bonds (distance) C4'-P energy: -106.629 bonds (distance) P-C4' energy: -138.100 flat angles C4'-P-C4' energy: -119.936 flat angles P-C4'-P energy: -75.878 tors. eta vs tors. theta energy: -119.898 Dist. restrs. and SS energy: 18.898 (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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2780.375203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.375203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.768304 (E_RNA) where: Base-Base interactions energy: -1936.156 where: short stacking energy: -850.341 Base-Backbone interact. energy: 0.188 local terms energy: -845.800845 where: bonds (distance) C4'-P energy: -149.457 bonds (distance) P-C4' energy: -142.467 flat angles C4'-P-C4' energy: -188.919 flat angles P-C4'-P energy: -116.821 tors. eta vs tors. theta energy: -248.136 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: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2680.318198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.318198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.691642 (E_RNA) where: Base-Base interactions energy: -1879.019 where: short stacking energy: -767.149 Base-Backbone interact. energy: -3.507 local terms energy: -800.165443 where: bonds (distance) C4'-P energy: -150.993 bonds (distance) P-C4' energy: -148.278 flat angles C4'-P-C4' energy: -158.262 flat angles P-C4'-P energy: -115.441 tors. eta vs tors. theta energy: -227.193 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: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2606.986786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.986786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.133263 (E_RNA) where: Base-Base interactions energy: -1771.704 where: short stacking energy: -762.799 Base-Backbone interact. energy: -1.539 local terms energy: -834.890514 where: bonds (distance) C4'-P energy: -155.267 bonds (distance) P-C4' energy: -137.645 flat angles C4'-P-C4' energy: -176.577 flat angles P-C4'-P energy: -116.834 tors. eta vs tors. theta energy: -248.567 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2442.689731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.689731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.831201 (E_RNA) where: Base-Base interactions energy: -1720.670 where: short stacking energy: -696.468 Base-Backbone interact. energy: 6.932 local terms energy: -731.093430 where: bonds (distance) C4'-P energy: -131.145 bonds (distance) P-C4' energy: -145.682 flat angles C4'-P-C4' energy: -160.980 flat angles P-C4'-P energy: -89.683 tors. eta vs tors. theta energy: -203.604 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2363.098742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.098742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.918341 (E_RNA) where: Base-Base interactions energy: -1646.436 where: short stacking energy: -677.072 Base-Backbone interact. energy: -4.544 local terms energy: -722.938728 where: bonds (distance) C4'-P energy: -122.596 bonds (distance) P-C4' energy: -135.239 flat angles C4'-P-C4' energy: -161.137 flat angles P-C4'-P energy: -96.902 tors. eta vs tors. theta energy: -207.065 Dist. restrs. and SS energy: 10.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -2231.712591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.712591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.077569 (E_RNA) where: Base-Base interactions energy: -1536.112 where: short stacking energy: -642.641 Base-Backbone interact. energy: 0.008 local terms energy: -706.974057 where: bonds (distance) C4'-P energy: -139.425 bonds (distance) P-C4' energy: -113.383 flat angles C4'-P-C4' energy: -151.438 flat angles P-C4'-P energy: -110.103 tors. eta vs tors. theta energy: -192.625 Dist. restrs. and SS energy: 11.365 (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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2110.333039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.333039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.525345 (E_RNA) where: Base-Base interactions energy: -1469.721 where: short stacking energy: -592.685 Base-Backbone interact. energy: 6.443 local terms energy: -659.247987 where: bonds (distance) C4'-P energy: -137.365 bonds (distance) P-C4' energy: -125.107 flat angles C4'-P-C4' energy: -145.125 flat angles P-C4'-P energy: -83.112 tors. eta vs tors. theta energy: -168.540 Dist. restrs. and SS energy: 12.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1930.328680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.328680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.737170 (E_RNA) where: Base-Base interactions energy: -1360.712 where: short stacking energy: -558.173 Base-Backbone interact. energy: -3.963 local terms energy: -572.062724 where: bonds (distance) C4'-P energy: -110.533 bonds (distance) P-C4' energy: -106.896 flat angles C4'-P-C4' energy: -134.195 flat angles P-C4'-P energy: -80.128 tors. eta vs tors. theta energy: -140.310 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1820.903722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.903722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.085806 (E_RNA) where: Base-Base interactions energy: -1238.057 where: short stacking energy: -498.301 Base-Backbone interact. energy: -0.506 local terms energy: -597.522794 where: bonds (distance) C4'-P energy: -119.793 bonds (distance) P-C4' energy: -123.942 flat angles C4'-P-C4' energy: -151.256 flat angles P-C4'-P energy: -89.576 tors. eta vs tors. theta energy: -112.955 Dist. restrs. and SS energy: 15.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1750.897399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.897399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.962128 (E_RNA) where: Base-Base interactions energy: -1182.541 where: short stacking energy: -494.782 Base-Backbone interact. energy: -1.653 local terms energy: -584.767929 where: bonds (distance) C4'-P energy: -133.453 bonds (distance) P-C4' energy: -125.362 flat angles C4'-P-C4' energy: -127.698 flat angles P-C4'-P energy: -68.622 tors. eta vs tors. theta energy: -129.633 Dist. restrs. and SS energy: 18.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2777.060948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.060948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.920275 (E_RNA) where: Base-Base interactions energy: -1896.610 where: short stacking energy: -825.024 Base-Backbone interact. energy: 1.725 local terms energy: -884.035918 where: bonds (distance) C4'-P energy: -163.814 bonds (distance) P-C4' energy: -158.678 flat angles C4'-P-C4' energy: -200.966 flat angles P-C4'-P energy: -114.639 tors. eta vs tors. theta energy: -245.938 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2653.577577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.577577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.459177 (E_RNA) where: Base-Base interactions energy: -1860.309 where: short stacking energy: -765.176 Base-Backbone interact. energy: -1.055 local terms energy: -794.095108 where: bonds (distance) C4'-P energy: -149.077 bonds (distance) P-C4' energy: -142.187 flat angles C4'-P-C4' energy: -180.281 flat angles P-C4'-P energy: -114.534 tors. eta vs tors. theta energy: -208.017 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2622.618536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.618536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.864521 (E_RNA) where: Base-Base interactions energy: -1814.239 where: short stacking energy: -771.371 Base-Backbone interact. energy: -2.494 local terms energy: -808.131889 where: bonds (distance) C4'-P energy: -137.920 bonds (distance) P-C4' energy: -153.316 flat angles C4'-P-C4' energy: -169.616 flat angles P-C4'-P energy: -109.137 tors. eta vs tors. theta energy: -238.143 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: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2457.947190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.947190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.916708 (E_RNA) where: Base-Base interactions energy: -1721.449 where: short stacking energy: -701.749 Base-Backbone interact. energy: -2.056 local terms energy: -738.412048 where: bonds (distance) C4'-P energy: -141.236 bonds (distance) P-C4' energy: -133.850 flat angles C4'-P-C4' energy: -173.021 flat angles P-C4'-P energy: -96.853 tors. eta vs tors. theta energy: -193.452 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -2350.726921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.726921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.061631 (E_RNA) where: Base-Base interactions energy: -1634.496 where: short stacking energy: -681.628 Base-Backbone interact. energy: 0.081 local terms energy: -732.646090 where: bonds (distance) C4'-P energy: -132.164 bonds (distance) P-C4' energy: -140.816 flat angles C4'-P-C4' energy: -163.120 flat angles P-C4'-P energy: -96.718 tors. eta vs tors. theta energy: -199.828 Dist. restrs. and SS energy: 16.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2243.964510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.964510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.867550 (E_RNA) where: Base-Base interactions energy: -1559.632 where: short stacking energy: -643.985 Base-Backbone interact. energy: -1.972 local terms energy: -690.263899 where: bonds (distance) C4'-P energy: -134.958 bonds (distance) P-C4' energy: -135.167 flat angles C4'-P-C4' energy: -143.475 flat angles P-C4'-P energy: -95.677 tors. eta vs tors. theta energy: -180.987 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -2139.800665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.800665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.669160 (E_RNA) where: Base-Base interactions energy: -1466.786 where: short stacking energy: -583.258 Base-Backbone interact. energy: 5.873 local terms energy: -686.756369 where: bonds (distance) C4'-P energy: -136.070 bonds (distance) P-C4' energy: -141.541 flat angles C4'-P-C4' energy: -146.462 flat angles P-C4'-P energy: -91.252 tors. eta vs tors. theta energy: -171.432 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1915.872499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.872499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.728391 (E_RNA) where: Base-Base interactions energy: -1298.213 where: short stacking energy: -538.580 Base-Backbone interact. energy: 2.445 local terms energy: -628.960580 where: bonds (distance) C4'-P energy: -125.114 bonds (distance) P-C4' energy: -137.651 flat angles C4'-P-C4' energy: -131.663 flat angles P-C4'-P energy: -78.480 tors. eta vs tors. theta energy: -156.052 Dist. restrs. and SS energy: 8.856 (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: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1881.101506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.101506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.361374 (E_RNA) where: Base-Base interactions energy: -1281.479 where: short stacking energy: -531.165 Base-Backbone interact. energy: 0.524 local terms energy: -614.406243 where: bonds (distance) C4'-P energy: -129.111 bonds (distance) P-C4' energy: -130.574 flat angles C4'-P-C4' energy: -140.451 flat angles P-C4'-P energy: -88.476 tors. eta vs tors. theta energy: -125.793 Dist. restrs. and SS energy: 14.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1715.884184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.884184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.528637 (E_RNA) where: Base-Base interactions energy: -1173.733 where: short stacking energy: -487.533 Base-Backbone interact. energy: -0.916 local terms energy: -572.879520 where: bonds (distance) C4'-P energy: -122.307 bonds (distance) P-C4' energy: -118.246 flat angles C4'-P-C4' energy: -134.487 flat angles P-C4'-P energy: -77.560 tors. eta vs tors. theta energy: -120.280 Dist. restrs. and SS energy: 31.644 (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: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2762.589837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.589837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.494587 (E_RNA) where: Base-Base interactions energy: -1904.312 where: short stacking energy: -836.477 Base-Backbone interact. energy: -0.717 local terms energy: -859.464879 where: bonds (distance) C4'-P energy: -171.386 bonds (distance) P-C4' energy: -137.867 flat angles C4'-P-C4' energy: -190.485 flat angles P-C4'-P energy: -109.270 tors. eta vs tors. theta energy: -250.457 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2689.911746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.911746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.121127 (E_RNA) where: Base-Base interactions energy: -1866.757 where: short stacking energy: -727.378 Base-Backbone interact. energy: 2.086 local terms energy: -831.449628 where: bonds (distance) C4'-P energy: -154.949 bonds (distance) P-C4' energy: -163.852 flat angles C4'-P-C4' energy: -174.658 flat angles P-C4'-P energy: -117.143 tors. eta vs tors. theta energy: -220.848 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2626.377010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.377010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.159942 (E_RNA) where: Base-Base interactions energy: -1814.887 where: short stacking energy: -768.918 Base-Backbone interact. energy: -0.933 local terms energy: -815.340404 where: bonds (distance) C4'-P energy: -131.045 bonds (distance) P-C4' energy: -145.850 flat angles C4'-P-C4' energy: -178.404 flat angles P-C4'-P energy: -120.306 tors. eta vs tors. theta energy: -239.734 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2497.288942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.288942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.710381 (E_RNA) where: Base-Base interactions energy: -1722.506 where: short stacking energy: -715.508 Base-Backbone interact. energy: -3.561 local terms energy: -773.642533 where: bonds (distance) C4'-P energy: -144.338 bonds (distance) P-C4' energy: -147.863 flat angles C4'-P-C4' energy: -156.068 flat angles P-C4'-P energy: -115.916 tors. eta vs tors. theta energy: -209.457 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: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -2321.288598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.288598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.997243 (E_RNA) where: Base-Base interactions energy: -1599.894 where: short stacking energy: -674.030 Base-Backbone interact. energy: -3.307 local terms energy: -729.796384 where: bonds (distance) C4'-P energy: -144.223 bonds (distance) P-C4' energy: -146.337 flat angles C4'-P-C4' energy: -152.810 flat angles P-C4'-P energy: -91.810 tors. eta vs tors. theta energy: -194.615 Dist. restrs. and SS energy: 11.709 (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: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2275.093105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.093105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.839100 (E_RNA) where: Base-Base interactions energy: -1554.184 where: short stacking energy: -634.722 Base-Backbone interact. energy: -2.907 local terms energy: -723.748409 where: bonds (distance) C4'-P energy: -136.784 bonds (distance) P-C4' energy: -139.499 flat angles C4'-P-C4' energy: -162.195 flat angles P-C4'-P energy: -95.203 tors. eta vs tors. theta energy: -190.069 Dist. restrs. and SS energy: 5.746 (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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -2099.863144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.863144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.976194 (E_RNA) where: Base-Base interactions energy: -1429.310 where: short stacking energy: -569.173 Base-Backbone interact. energy: 3.365 local terms energy: -679.031759 where: bonds (distance) C4'-P energy: -125.299 bonds (distance) P-C4' energy: -154.816 flat angles C4'-P-C4' energy: -139.407 flat angles P-C4'-P energy: -90.143 tors. eta vs tors. theta energy: -169.367 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1929.261156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.261156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.255906 (E_RNA) where: Base-Base interactions energy: -1334.791 where: short stacking energy: -528.392 Base-Backbone interact. energy: 0.162 local terms energy: -601.627079 where: bonds (distance) C4'-P energy: -133.601 bonds (distance) P-C4' energy: -128.718 flat angles C4'-P-C4' energy: -127.063 flat angles P-C4'-P energy: -84.865 tors. eta vs tors. theta energy: -127.381 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1820.400859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.400859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.815136 (E_RNA) where: Base-Base interactions energy: -1249.107 where: short stacking energy: -499.664 Base-Backbone interact. energy: 0.170 local terms energy: -586.878747 where: bonds (distance) C4'-P energy: -109.343 bonds (distance) P-C4' energy: -127.008 flat angles C4'-P-C4' energy: -133.228 flat angles P-C4'-P energy: -85.536 tors. eta vs tors. theta energy: -131.763 Dist. restrs. and SS energy: 15.414 (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: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1679.088694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.088694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.099811 (E_RNA) where: Base-Base interactions energy: -1169.504 where: short stacking energy: -467.284 Base-Backbone interact. energy: -1.556 local terms energy: -528.039757 where: bonds (distance) C4'-P energy: -102.200 bonds (distance) P-C4' energy: -132.885 flat angles C4'-P-C4' energy: -111.001 flat angles P-C4'-P energy: -73.255 tors. eta vs tors. theta energy: -108.699 Dist. restrs. and SS energy: 20.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2771.979168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.979168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.381827 (E_RNA) where: Base-Base interactions energy: -1921.736 where: short stacking energy: -816.847 Base-Backbone interact. energy: 0.120 local terms energy: -851.765503 where: bonds (distance) C4'-P energy: -152.707 bonds (distance) P-C4' energy: -148.475 flat angles C4'-P-C4' energy: -186.534 flat angles P-C4'-P energy: -122.404 tors. eta vs tors. theta energy: -241.646 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2647.306718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.306718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.516560 (E_RNA) where: Base-Base interactions energy: -1862.881 where: short stacking energy: -759.055 Base-Backbone interact. energy: -0.195 local terms energy: -788.440549 where: bonds (distance) C4'-P energy: -141.398 bonds (distance) P-C4' energy: -143.442 flat angles C4'-P-C4' energy: -183.659 flat angles P-C4'-P energy: -111.175 tors. eta vs tors. theta energy: -208.767 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2617.373127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.373127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.541595 (E_RNA) where: Base-Base interactions energy: -1786.817 where: short stacking energy: -735.654 Base-Backbone interact. energy: -2.717 local terms energy: -830.007462 where: bonds (distance) C4'-P energy: -157.944 bonds (distance) P-C4' energy: -153.385 flat angles C4'-P-C4' energy: -170.839 flat angles P-C4'-P energy: -114.842 tors. eta vs tors. theta energy: -232.997 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: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2413.093051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.093051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.184709 (E_RNA) where: Base-Base interactions energy: -1652.087 where: short stacking energy: -674.839 Base-Backbone interact. energy: -6.792 local terms energy: -758.306231 where: bonds (distance) C4'-P energy: -144.719 bonds (distance) P-C4' energy: -163.677 flat angles C4'-P-C4' energy: -157.849 flat angles P-C4'-P energy: -91.704 tors. eta vs tors. theta energy: -200.357 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: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2362.383377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.383377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.922673 (E_RNA) where: Base-Base interactions energy: -1648.433 where: short stacking energy: -644.044 Base-Backbone interact. energy: -2.287 local terms energy: -723.203369 where: bonds (distance) C4'-P energy: -129.497 bonds (distance) P-C4' energy: -129.450 flat angles C4'-P-C4' energy: -150.984 flat angles P-C4'-P energy: -106.748 tors. eta vs tors. theta energy: -206.524 Dist. restrs. and SS energy: 11.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -2260.656096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.656096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.486477 (E_RNA) where: Base-Base interactions energy: -1588.261 where: short stacking energy: -612.318 Base-Backbone interact. energy: 3.401 local terms energy: -680.626651 where: bonds (distance) C4'-P energy: -121.073 bonds (distance) P-C4' energy: -128.940 flat angles C4'-P-C4' energy: -146.148 flat angles P-C4'-P energy: -99.449 tors. eta vs tors. theta energy: -185.017 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2062.700011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.700011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.183486 (E_RNA) where: Base-Base interactions energy: -1414.434 where: short stacking energy: -573.340 Base-Backbone interact. energy: -3.796 local terms energy: -651.953552 where: bonds (distance) C4'-P energy: -106.579 bonds (distance) P-C4' energy: -141.063 flat angles C4'-P-C4' energy: -133.089 flat angles P-C4'-P energy: -99.587 tors. eta vs tors. theta energy: -171.635 Dist. restrs. and SS energy: 7.483 (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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1965.755347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.755347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.563772 (E_RNA) where: Base-Base interactions energy: -1366.231 where: short stacking energy: -553.551 Base-Backbone interact. energy: 2.125 local terms energy: -610.457713 where: bonds (distance) C4'-P energy: -117.407 bonds (distance) P-C4' energy: -145.829 flat angles C4'-P-C4' energy: -132.575 flat angles P-C4'-P energy: -70.648 tors. eta vs tors. theta energy: -143.999 Dist. restrs. and SS energy: 8.808 (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: 223 Temperature: 1.300000 Total energy: -1795.228840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.228840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.475841 (E_RNA) where: Base-Base interactions energy: -1220.940 where: short stacking energy: -502.525 Base-Backbone interact. energy: 4.185 local terms energy: -602.721208 where: bonds (distance) C4'-P energy: -124.930 bonds (distance) P-C4' energy: -127.732 flat angles C4'-P-C4' energy: -138.312 flat angles P-C4'-P energy: -86.300 tors. eta vs tors. theta energy: -125.448 Dist. restrs. and SS energy: 24.247 (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: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1673.596990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.596990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.807277 (E_RNA) where: Base-Base interactions energy: -1165.472 where: short stacking energy: -458.970 Base-Backbone interact. energy: 0.646 local terms energy: -526.981662 where: bonds (distance) C4'-P energy: -101.944 bonds (distance) P-C4' energy: -126.396 flat angles C4'-P-C4' energy: -124.680 flat angles P-C4'-P energy: -66.051 tors. eta vs tors. theta energy: -107.912 Dist. restrs. and SS energy: 18.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2789.983242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.983242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.301609 (E_RNA) where: Base-Base interactions energy: -1916.055 where: short stacking energy: -808.606 Base-Backbone interact. energy: -3.640 local terms energy: -871.606865 where: bonds (distance) C4'-P energy: -161.427 bonds (distance) P-C4' energy: -145.989 flat angles C4'-P-C4' energy: -200.255 flat angles P-C4'-P energy: -124.280 tors. eta vs tors. theta energy: -239.656 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: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2684.009218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.009218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.990861 (E_RNA) where: Base-Base interactions energy: -1857.845 where: short stacking energy: -752.980 Base-Backbone interact. energy: 4.041 local terms energy: -834.187059 where: bonds (distance) C4'-P energy: -155.453 bonds (distance) P-C4' energy: -157.225 flat angles C4'-P-C4' energy: -186.845 flat angles P-C4'-P energy: -121.459 tors. eta vs tors. theta energy: -213.204 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: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2639.396045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.396045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.005844 (E_RNA) where: Base-Base interactions energy: -1816.815 where: short stacking energy: -793.749 Base-Backbone interact. energy: -2.139 local terms energy: -822.052350 where: bonds (distance) C4'-P energy: -150.391 bonds (distance) P-C4' energy: -149.800 flat angles C4'-P-C4' energy: -178.204 flat angles P-C4'-P energy: -107.305 tors. eta vs tors. theta energy: -236.352 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: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2447.663979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.663979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.671386 (E_RNA) where: Base-Base interactions energy: -1701.182 where: short stacking energy: -694.715 Base-Backbone interact. energy: 9.231 local terms energy: -758.719680 where: bonds (distance) C4'-P energy: -148.386 bonds (distance) P-C4' energy: -157.296 flat angles C4'-P-C4' energy: -162.157 flat angles P-C4'-P energy: -94.182 tors. eta vs tors. theta energy: -196.699 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2376.370842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.370842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.225472 (E_RNA) where: Base-Base interactions energy: -1634.217 where: short stacking energy: -656.179 Base-Backbone interact. energy: 1.836 local terms energy: -755.844481 where: bonds (distance) C4'-P energy: -130.891 bonds (distance) P-C4' energy: -140.773 flat angles C4'-P-C4' energy: -163.195 flat angles P-C4'-P energy: -117.950 tors. eta vs tors. theta energy: -203.036 Dist. restrs. and SS energy: 11.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -2259.013530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.013530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.206274 (E_RNA) where: Base-Base interactions energy: -1569.266 where: short stacking energy: -664.990 Base-Backbone interact. energy: -1.137 local terms energy: -695.802998 where: bonds (distance) C4'-P energy: -120.636 bonds (distance) P-C4' energy: -134.934 flat angles C4'-P-C4' energy: -157.340 flat angles P-C4'-P energy: -101.530 tors. eta vs tors. theta energy: -181.363 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -2025.377450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.377450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.153134 (E_RNA) where: Base-Base interactions energy: -1369.461 where: short stacking energy: -548.463 Base-Backbone interact. energy: -1.847 local terms energy: -664.844837 where: bonds (distance) C4'-P energy: -130.290 bonds (distance) P-C4' energy: -158.832 flat angles C4'-P-C4' energy: -148.769 flat angles P-C4'-P energy: -81.610 tors. eta vs tors. theta energy: -145.344 Dist. restrs. and SS energy: 10.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1896.620709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.620709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.638536 (E_RNA) where: Base-Base interactions energy: -1286.791 where: short stacking energy: -501.242 Base-Backbone interact. energy: -0.065 local terms energy: -618.782817 where: bonds (distance) C4'-P energy: -137.304 bonds (distance) P-C4' energy: -132.315 flat angles C4'-P-C4' energy: -140.627 flat angles P-C4'-P energy: -90.938 tors. eta vs tors. theta energy: -117.599 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1825.111706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.111706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.304158 (E_RNA) where: Base-Base interactions energy: -1238.066 where: short stacking energy: -485.468 Base-Backbone interact. energy: 4.149 local terms energy: -604.386650 where: bonds (distance) C4'-P energy: -132.633 bonds (distance) P-C4' energy: -143.520 flat angles C4'-P-C4' energy: -136.607 flat angles P-C4'-P energy: -61.779 tors. eta vs tors. theta energy: -129.848 Dist. restrs. and SS energy: 13.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1688.673362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.673362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.121339 (E_RNA) where: Base-Base interactions energy: -1124.090 where: short stacking energy: -442.632 Base-Backbone interact. energy: 0.361 local terms energy: -585.392023 where: bonds (distance) C4'-P energy: -136.112 bonds (distance) P-C4' energy: -137.751 flat angles C4'-P-C4' energy: -136.980 flat angles P-C4'-P energy: -76.604 tors. eta vs tors. theta energy: -97.944 Dist. restrs. and SS energy: 20.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2768.461454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.461454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.100932 (E_RNA) where: Base-Base interactions energy: -1908.802 where: short stacking energy: -798.374 Base-Backbone interact. energy: -6.080 local terms energy: -855.218743 where: bonds (distance) C4'-P energy: -146.219 bonds (distance) P-C4' energy: -160.686 flat angles C4'-P-C4' energy: -184.421 flat angles P-C4'-P energy: -116.146 tors. eta vs tors. theta energy: -247.747 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: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2709.579654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.579654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.402298 (E_RNA) where: Base-Base interactions energy: -1839.489 where: short stacking energy: -805.193 Base-Backbone interact. energy: -2.206 local terms energy: -871.707224 where: bonds (distance) C4'-P energy: -172.041 bonds (distance) P-C4' energy: -149.550 flat angles C4'-P-C4' energy: -190.575 flat angles P-C4'-P energy: -114.324 tors. eta vs tors. theta energy: -245.217 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2605.165187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.165187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.661384 (E_RNA) where: Base-Base interactions energy: -1820.251 where: short stacking energy: -733.485 Base-Backbone interact. energy: 1.814 local terms energy: -789.224489 where: bonds (distance) C4'-P energy: -149.088 bonds (distance) P-C4' energy: -156.713 flat angles C4'-P-C4' energy: -161.182 flat angles P-C4'-P energy: -120.653 tors. eta vs tors. theta energy: -201.589 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2456.951307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.951307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.424819 (E_RNA) where: Base-Base interactions energy: -1724.112 where: short stacking energy: -702.245 Base-Backbone interact. energy: 0.199 local terms energy: -739.512406 where: bonds (distance) C4'-P energy: -146.325 bonds (distance) P-C4' energy: -139.731 flat angles C4'-P-C4' energy: -157.801 flat angles P-C4'-P energy: -100.618 tors. eta vs tors. theta energy: -195.037 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2334.101563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.101563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.351450 (E_RNA) where: Base-Base interactions energy: -1626.391 where: short stacking energy: -654.195 Base-Backbone interact. energy: -2.534 local terms energy: -716.426308 where: bonds (distance) C4'-P energy: -137.641 bonds (distance) P-C4' energy: -129.035 flat angles C4'-P-C4' energy: -164.792 flat angles P-C4'-P energy: -99.106 tors. eta vs tors. theta energy: -185.852 Dist. restrs. and SS energy: 11.250 (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: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -2229.224789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.224789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.612815 (E_RNA) where: Base-Base interactions energy: -1491.241 where: short stacking energy: -603.783 Base-Backbone interact. energy: 2.947 local terms energy: -748.318223 where: bonds (distance) C4'-P energy: -158.420 bonds (distance) P-C4' energy: -137.132 flat angles C4'-P-C4' energy: -160.000 flat angles P-C4'-P energy: -108.768 tors. eta vs tors. theta energy: -183.998 Dist. restrs. and SS energy: 7.388 (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: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2021.186232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.186232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.071477 (E_RNA) where: Base-Base interactions energy: -1391.304 where: short stacking energy: -567.104 Base-Backbone interact. energy: -0.331 local terms energy: -636.435790 where: bonds (distance) C4'-P energy: -114.931 bonds (distance) P-C4' energy: -136.049 flat angles C4'-P-C4' energy: -143.202 flat angles P-C4'-P energy: -95.475 tors. eta vs tors. theta energy: -146.778 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1864.338712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.338712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.559992 (E_RNA) where: Base-Base interactions energy: -1270.213 where: short stacking energy: -526.682 Base-Backbone interact. energy: 2.446 local terms energy: -604.793043 where: bonds (distance) C4'-P energy: -127.835 bonds (distance) P-C4' energy: -128.463 flat angles C4'-P-C4' energy: -142.429 flat angles P-C4'-P energy: -84.605 tors. eta vs tors. theta energy: -121.462 Dist. restrs. and SS energy: 8.221 (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: 225 Temperature: 1.300000 Total energy: -1851.943393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.943393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.282681 (E_RNA) where: Base-Base interactions energy: -1233.469 where: short stacking energy: -511.874 Base-Backbone interact. energy: -3.637 local terms energy: -631.176864 where: bonds (distance) C4'-P energy: -123.106 bonds (distance) P-C4' energy: -133.558 flat angles C4'-P-C4' energy: -137.300 flat angles P-C4'-P energy: -98.784 tors. eta vs tors. theta energy: -138.429 Dist. restrs. and SS energy: 16.339 (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: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1678.887573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.887573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.299380 (E_RNA) where: Base-Base interactions energy: -1149.704 where: short stacking energy: -459.668 Base-Backbone interact. energy: 0.806 local terms energy: -545.401005 where: bonds (distance) C4'-P energy: -122.480 bonds (distance) P-C4' energy: -129.236 flat angles C4'-P-C4' energy: -123.110 flat angles P-C4'-P energy: -69.592 tors. eta vs tors. theta energy: -100.984 Dist. restrs. and SS energy: 15.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2750.523293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.523293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.087415 (E_RNA) where: Base-Base interactions energy: -1883.364 where: short stacking energy: -787.260 Base-Backbone interact. energy: -1.421 local terms energy: -867.302072 where: bonds (distance) C4'-P energy: -153.015 bonds (distance) P-C4' energy: -160.292 flat angles C4'-P-C4' energy: -188.804 flat angles P-C4'-P energy: -118.696 tors. eta vs tors. theta energy: -246.495 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2711.315608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.315608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.795664 (E_RNA) where: Base-Base interactions energy: -1869.605 where: short stacking energy: -783.068 Base-Backbone interact. energy: -1.654 local terms energy: -841.535990 where: bonds (distance) C4'-P energy: -151.688 bonds (distance) P-C4' energy: -158.579 flat angles C4'-P-C4' energy: -177.161 flat angles P-C4'-P energy: -106.302 tors. eta vs tors. theta energy: -247.806 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: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2620.507880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.507880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.013001 (E_RNA) where: Base-Base interactions energy: -1862.887 where: short stacking energy: -734.283 Base-Backbone interact. energy: 8.660 local terms energy: -769.786227 where: bonds (distance) C4'-P energy: -136.867 bonds (distance) P-C4' energy: -155.756 flat angles C4'-P-C4' energy: -160.218 flat angles P-C4'-P energy: -118.692 tors. eta vs tors. theta energy: -198.253 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2472.490210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.490210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.876590 (E_RNA) where: Base-Base interactions energy: -1698.572 where: short stacking energy: -704.400 Base-Backbone interact. energy: -1.731 local terms energy: -775.573992 where: bonds (distance) C4'-P energy: -142.159 bonds (distance) P-C4' energy: -158.445 flat angles C4'-P-C4' energy: -168.926 flat angles P-C4'-P energy: -105.624 tors. eta vs tors. theta energy: -200.421 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2317.639352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.639352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.936017 (E_RNA) where: Base-Base interactions energy: -1606.710 where: short stacking energy: -662.359 Base-Backbone interact. energy: -3.818 local terms energy: -719.408304 where: bonds (distance) C4'-P energy: -124.230 bonds (distance) P-C4' energy: -130.628 flat angles C4'-P-C4' energy: -160.719 flat angles P-C4'-P energy: -102.532 tors. eta vs tors. theta energy: -201.300 Dist. restrs. and SS energy: 12.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2266.719992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.719992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.200308 (E_RNA) where: Base-Base interactions energy: -1573.139 where: short stacking energy: -679.221 Base-Backbone interact. energy: -2.454 local terms energy: -703.607347 where: bonds (distance) C4'-P energy: -118.713 bonds (distance) P-C4' energy: -130.382 flat angles C4'-P-C4' energy: -163.203 flat angles P-C4'-P energy: -99.283 tors. eta vs tors. theta energy: -192.026 Dist. restrs. and SS energy: 12.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -2042.743037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.743037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.964803 (E_RNA) where: Base-Base interactions energy: -1397.901 where: short stacking energy: -567.903 Base-Backbone interact. energy: -4.010 local terms energy: -651.053785 where: bonds (distance) C4'-P energy: -125.041 bonds (distance) P-C4' energy: -132.916 flat angles C4'-P-C4' energy: -143.120 flat angles P-C4'-P energy: -86.648 tors. eta vs tors. theta energy: -163.328 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1934.391831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.391831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.758861 (E_RNA) where: Base-Base interactions energy: -1322.156 where: short stacking energy: -540.941 Base-Backbone interact. energy: -3.732 local terms energy: -622.870503 where: bonds (distance) C4'-P energy: -134.612 bonds (distance) P-C4' energy: -122.512 flat angles C4'-P-C4' energy: -141.225 flat angles P-C4'-P energy: -94.240 tors. eta vs tors. theta energy: -130.282 Dist. restrs. and SS energy: 14.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1868.941822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.941822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.232804 (E_RNA) where: Base-Base interactions energy: -1275.724 where: short stacking energy: -536.702 Base-Backbone interact. energy: -3.107 local terms energy: -602.401781 where: bonds (distance) C4'-P energy: -118.450 bonds (distance) P-C4' energy: -115.851 flat angles C4'-P-C4' energy: -137.210 flat angles P-C4'-P energy: -96.875 tors. eta vs tors. theta energy: -134.016 Dist. restrs. and SS energy: 12.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1704.313406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.313406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.832009 (E_RNA) where: Base-Base interactions energy: -1171.660 where: short stacking energy: -496.600 Base-Backbone interact. energy: -0.121 local terms energy: -552.051271 where: bonds (distance) C4'-P energy: -123.135 bonds (distance) P-C4' energy: -114.954 flat angles C4'-P-C4' energy: -127.778 flat angles P-C4'-P energy: -63.392 tors. eta vs tors. theta energy: -122.793 Dist. restrs. and SS energy: 19.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2755.015655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.015655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.090286 (E_RNA) where: Base-Base interactions energy: -1901.813 where: short stacking energy: -809.625 Base-Backbone interact. energy: 1.388 local terms energy: -856.665162 where: bonds (distance) C4'-P energy: -144.600 bonds (distance) P-C4' energy: -152.937 flat angles C4'-P-C4' energy: -186.615 flat angles P-C4'-P energy: -124.983 tors. eta vs tors. theta energy: -247.531 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: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2700.795468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.795468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.057648 (E_RNA) where: Base-Base interactions energy: -1875.844 where: short stacking energy: -785.784 Base-Backbone interact. energy: -3.425 local terms energy: -824.788292 where: bonds (distance) C4'-P energy: -146.190 bonds (distance) P-C4' energy: -155.879 flat angles C4'-P-C4' energy: -169.301 flat angles P-C4'-P energy: -121.800 tors. eta vs tors. theta energy: -231.619 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2638.312777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.312777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.865862 (E_RNA) where: Base-Base interactions energy: -1875.406 where: short stacking energy: -752.636 Base-Backbone interact. energy: 0.719 local terms energy: -769.178884 where: bonds (distance) C4'-P energy: -136.320 bonds (distance) P-C4' energy: -139.667 flat angles C4'-P-C4' energy: -178.562 flat angles P-C4'-P energy: -109.574 tors. eta vs tors. theta energy: -205.056 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2464.613158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.613158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.032395 (E_RNA) where: Base-Base interactions energy: -1696.936 where: short stacking energy: -696.209 Base-Backbone interact. energy: -3.082 local terms energy: -767.014519 where: bonds (distance) C4'-P energy: -150.996 bonds (distance) P-C4' energy: -126.186 flat angles C4'-P-C4' energy: -171.519 flat angles P-C4'-P energy: -115.283 tors. eta vs tors. theta energy: -203.031 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2330.485280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.485280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.759550 (E_RNA) where: Base-Base interactions energy: -1629.238 where: short stacking energy: -670.949 Base-Backbone interact. energy: -1.326 local terms energy: -709.195390 where: bonds (distance) C4'-P energy: -124.615 bonds (distance) P-C4' energy: -139.022 flat angles C4'-P-C4' energy: -148.410 flat angles P-C4'-P energy: -103.970 tors. eta vs tors. theta energy: -193.179 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -2281.338727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.338727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.783020 (E_RNA) where: Base-Base interactions energy: -1571.170 where: short stacking energy: -659.887 Base-Backbone interact. energy: -3.901 local terms energy: -713.711540 where: bonds (distance) C4'-P energy: -147.120 bonds (distance) P-C4' energy: -136.586 flat angles C4'-P-C4' energy: -142.603 flat angles P-C4'-P energy: -98.406 tors. eta vs tors. theta energy: -188.997 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2025.346953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.346953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.890860 (E_RNA) where: Base-Base interactions energy: -1370.721 where: short stacking energy: -539.525 Base-Backbone interact. energy: 7.953 local terms energy: -675.123170 where: bonds (distance) C4'-P energy: -143.256 bonds (distance) P-C4' energy: -133.987 flat angles C4'-P-C4' energy: -152.002 flat angles P-C4'-P energy: -98.011 tors. eta vs tors. theta energy: -147.867 Dist. restrs. and SS energy: 12.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1945.907662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.907662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.656224 (E_RNA) where: Base-Base interactions energy: -1321.824 where: short stacking energy: -529.773 Base-Backbone interact. energy: 0.544 local terms energy: -633.376577 where: bonds (distance) C4'-P energy: -131.028 bonds (distance) P-C4' energy: -129.633 flat angles C4'-P-C4' energy: -146.614 flat angles P-C4'-P energy: -89.161 tors. eta vs tors. theta energy: -136.940 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1854.008871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.008871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.961249 (E_RNA) where: Base-Base interactions energy: -1296.657 where: short stacking energy: -508.615 Base-Backbone interact. energy: 2.430 local terms energy: -573.734346 where: bonds (distance) C4'-P energy: -103.757 bonds (distance) P-C4' energy: -129.503 flat angles C4'-P-C4' energy: -130.281 flat angles P-C4'-P energy: -88.494 tors. eta vs tors. theta energy: -121.699 Dist. restrs. and SS energy: 13.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1728.901302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.901302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.551305 (E_RNA) where: Base-Base interactions energy: -1224.515 where: short stacking energy: -473.762 Base-Backbone interact. energy: 0.278 local terms energy: -521.314363 where: bonds (distance) C4'-P energy: -118.495 bonds (distance) P-C4' energy: -111.562 flat angles C4'-P-C4' energy: -119.117 flat angles P-C4'-P energy: -76.598 tors. eta vs tors. theta energy: -95.543 Dist. restrs. and SS energy: 16.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2783.129309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.129309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.447898 (E_RNA) where: Base-Base interactions energy: -1896.692 where: short stacking energy: -823.882 Base-Backbone interact. energy: -4.120 local terms energy: -884.635576 where: bonds (distance) C4'-P energy: -152.590 bonds (distance) P-C4' energy: -166.339 flat angles C4'-P-C4' energy: -189.966 flat angles P-C4'-P energy: -122.138 tors. eta vs tors. theta energy: -253.602 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2675.446992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.446992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.292584 (E_RNA) where: Base-Base interactions energy: -1845.484 where: short stacking energy: -770.001 Base-Backbone interact. energy: 0.381 local terms energy: -832.188898 where: bonds (distance) C4'-P energy: -156.449 bonds (distance) P-C4' energy: -158.383 flat angles C4'-P-C4' energy: -180.656 flat angles P-C4'-P energy: -109.830 tors. eta vs tors. theta energy: -226.872 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2614.577934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.577934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.611581 (E_RNA) where: Base-Base interactions energy: -1845.835 where: short stacking energy: -737.490 Base-Backbone interact. energy: -1.475 local terms energy: -771.301727 where: bonds (distance) C4'-P energy: -143.678 bonds (distance) P-C4' energy: -150.689 flat angles C4'-P-C4' energy: -165.715 flat angles P-C4'-P energy: -103.961 tors. eta vs tors. theta energy: -207.258 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2474.949021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.949021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.280194 (E_RNA) where: Base-Base interactions energy: -1730.876 where: short stacking energy: -723.143 Base-Backbone interact. energy: 0.256 local terms energy: -745.660148 where: bonds (distance) C4'-P energy: -150.321 bonds (distance) P-C4' energy: -120.323 flat angles C4'-P-C4' energy: -161.765 flat angles P-C4'-P energy: -109.305 tors. eta vs tors. theta energy: -203.946 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2330.341236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.341236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.729899 (E_RNA) where: Base-Base interactions energy: -1623.566 where: short stacking energy: -658.376 Base-Backbone interact. energy: -0.763 local terms energy: -714.400806 where: bonds (distance) C4'-P energy: -134.408 bonds (distance) P-C4' energy: -156.014 flat angles C4'-P-C4' energy: -140.994 flat angles P-C4'-P energy: -96.978 tors. eta vs tors. theta energy: -186.007 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2238.610812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.610812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.134603 (E_RNA) where: Base-Base interactions energy: -1571.769 where: short stacking energy: -637.514 Base-Backbone interact. energy: -3.219 local terms energy: -671.146365 where: bonds (distance) C4'-P energy: -140.771 bonds (distance) P-C4' energy: -131.558 flat angles C4'-P-C4' energy: -142.910 flat angles P-C4'-P energy: -85.736 tors. eta vs tors. theta energy: -170.172 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2049.137082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.137082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.291412 (E_RNA) where: Base-Base interactions energy: -1422.000 where: short stacking energy: -577.399 Base-Backbone interact. energy: -1.218 local terms energy: -638.073649 where: bonds (distance) C4'-P energy: -118.787 bonds (distance) P-C4' energy: -146.531 flat angles C4'-P-C4' energy: -149.731 flat angles P-C4'-P energy: -89.642 tors. eta vs tors. theta energy: -133.382 Dist. restrs. and SS energy: 12.154 (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: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1924.339604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.339604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.645041 (E_RNA) where: Base-Base interactions energy: -1321.791 where: short stacking energy: -524.814 Base-Backbone interact. energy: 2.529 local terms energy: -621.382662 where: bonds (distance) C4'-P energy: -130.569 bonds (distance) P-C4' energy: -130.484 flat angles C4'-P-C4' energy: -128.728 flat angles P-C4'-P energy: -80.169 tors. eta vs tors. theta energy: -151.432 Dist. restrs. and SS energy: 16.305 (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: 228 Temperature: 1.300000 Total energy: -1806.860303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.860303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.686655 (E_RNA) where: Base-Base interactions energy: -1259.665 where: short stacking energy: -512.625 Base-Backbone interact. energy: 3.625 local terms energy: -570.647017 where: bonds (distance) C4'-P energy: -130.945 bonds (distance) P-C4' energy: -133.081 flat angles C4'-P-C4' energy: -114.498 flat angles P-C4'-P energy: -72.819 tors. eta vs tors. theta energy: -119.304 Dist. restrs. and SS energy: 19.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1690.189162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.189162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.128126 (E_RNA) where: Base-Base interactions energy: -1184.995 where: short stacking energy: -466.943 Base-Backbone interact. energy: -0.448 local terms energy: -528.684880 where: bonds (distance) C4'-P energy: -102.066 bonds (distance) P-C4' energy: -97.040 flat angles C4'-P-C4' energy: -137.175 flat angles P-C4'-P energy: -86.409 tors. eta vs tors. theta energy: -105.995 Dist. restrs. and SS energy: 23.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2767.152135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.152135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.602133 (E_RNA) where: Base-Base interactions energy: -1897.054 where: short stacking energy: -826.482 Base-Backbone interact. energy: -3.375 local terms energy: -868.173057 where: bonds (distance) C4'-P energy: -160.129 bonds (distance) P-C4' energy: -166.862 flat angles C4'-P-C4' energy: -172.513 flat angles P-C4'-P energy: -127.403 tors. eta vs tors. theta energy: -241.267 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: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2687.408075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.408075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.204354 (E_RNA) where: Base-Base interactions energy: -1832.287 where: short stacking energy: -774.224 Base-Backbone interact. energy: -1.029 local terms energy: -855.887915 where: bonds (distance) C4'-P energy: -148.699 bonds (distance) P-C4' energy: -161.760 flat angles C4'-P-C4' energy: -175.933 flat angles P-C4'-P energy: -118.405 tors. eta vs tors. theta energy: -251.091 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2599.449155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.449155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.194799 (E_RNA) where: Base-Base interactions energy: -1820.846 where: short stacking energy: -725.304 Base-Backbone interact. energy: -4.991 local terms energy: -776.357704 where: bonds (distance) C4'-P energy: -143.669 bonds (distance) P-C4' energy: -143.224 flat angles C4'-P-C4' energy: -175.873 flat angles P-C4'-P energy: -105.092 tors. eta vs tors. theta energy: -208.500 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: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2443.197811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.197811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.094067 (E_RNA) where: Base-Base interactions energy: -1696.204 where: short stacking energy: -717.535 Base-Backbone interact. energy: -4.435 local terms energy: -745.455536 where: bonds (distance) C4'-P energy: -144.750 bonds (distance) P-C4' energy: -146.404 flat angles C4'-P-C4' energy: -156.480 flat angles P-C4'-P energy: -92.679 tors. eta vs tors. theta energy: -205.143 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2338.147648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.147648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.549628 (E_RNA) where: Base-Base interactions energy: -1595.319 where: short stacking energy: -648.147 Base-Backbone interact. energy: 0.356 local terms energy: -758.586020 where: bonds (distance) C4'-P energy: -152.918 bonds (distance) P-C4' energy: -151.878 flat angles C4'-P-C4' energy: -152.592 flat angles P-C4'-P energy: -112.089 tors. eta vs tors. theta energy: -189.110 Dist. restrs. and SS energy: 15.402 (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: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2248.663748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.663748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.891457 (E_RNA) where: Base-Base interactions energy: -1536.524 where: short stacking energy: -647.347 Base-Backbone interact. energy: -4.371 local terms energy: -715.997066 where: bonds (distance) C4'-P energy: -134.863 bonds (distance) P-C4' energy: -139.022 flat angles C4'-P-C4' energy: -153.065 flat angles P-C4'-P energy: -97.367 tors. eta vs tors. theta energy: -191.680 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: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2010.355339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.355339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.092390 (E_RNA) where: Base-Base interactions energy: -1352.477 where: short stacking energy: -563.416 Base-Backbone interact. energy: -2.050 local terms energy: -661.565671 where: bonds (distance) C4'-P energy: -139.314 bonds (distance) P-C4' energy: -120.240 flat angles C4'-P-C4' energy: -155.611 flat angles P-C4'-P energy: -79.505 tors. eta vs tors. theta energy: -166.896 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1874.610535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.610535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.972743 (E_RNA) where: Base-Base interactions energy: -1313.013 where: short stacking energy: -519.426 Base-Backbone interact. energy: 2.067 local terms energy: -575.026728 where: bonds (distance) C4'-P energy: -115.539 bonds (distance) P-C4' energy: -113.641 flat angles C4'-P-C4' energy: -131.956 flat angles P-C4'-P energy: -96.232 tors. eta vs tors. theta energy: -117.659 Dist. restrs. and SS energy: 11.362 (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: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1916.407974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.407974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.473799 (E_RNA) where: Base-Base interactions energy: -1298.300 where: short stacking energy: -545.090 Base-Backbone interact. energy: 10.386 local terms energy: -641.559756 where: bonds (distance) C4'-P energy: -136.668 bonds (distance) P-C4' energy: -122.863 flat angles C4'-P-C4' energy: -126.223 flat angles P-C4'-P energy: -94.404 tors. eta vs tors. theta energy: -161.402 Dist. restrs. and SS energy: 13.066 (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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1715.152801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.152801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.070691 (E_RNA) where: Base-Base interactions energy: -1186.528 where: short stacking energy: -475.718 Base-Backbone interact. energy: -1.783 local terms energy: -561.760564 where: bonds (distance) C4'-P energy: -96.256 bonds (distance) P-C4' energy: -128.782 flat angles C4'-P-C4' energy: -143.455 flat angles P-C4'-P energy: -89.038 tors. eta vs tors. theta energy: -104.230 Dist. restrs. and SS energy: 34.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2784.620568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.620568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.695334 (E_RNA) where: Base-Base interactions energy: -1892.711 where: short stacking energy: -814.486 Base-Backbone interact. energy: -3.997 local terms energy: -890.987346 where: bonds (distance) C4'-P energy: -166.780 bonds (distance) P-C4' energy: -164.175 flat angles C4'-P-C4' energy: -177.740 flat angles P-C4'-P energy: -127.876 tors. eta vs tors. theta energy: -254.417 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2684.338964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.338964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.738900 (E_RNA) where: Base-Base interactions energy: -1846.305 where: short stacking energy: -794.203 Base-Backbone interact. energy: 0.048 local terms energy: -840.482121 where: bonds (distance) C4'-P energy: -152.054 bonds (distance) P-C4' energy: -144.949 flat angles C4'-P-C4' energy: -182.726 flat angles P-C4'-P energy: -123.113 tors. eta vs tors. theta energy: -237.640 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2584.918919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.918919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.505657 (E_RNA) where: Base-Base interactions energy: -1815.390 where: short stacking energy: -712.870 Base-Backbone interact. energy: -0.794 local terms energy: -771.321412 where: bonds (distance) C4'-P energy: -146.240 bonds (distance) P-C4' energy: -133.565 flat angles C4'-P-C4' energy: -175.026 flat angles P-C4'-P energy: -116.166 tors. eta vs tors. theta energy: -200.324 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2437.450548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.450548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.710111 (E_RNA) where: Base-Base interactions energy: -1694.676 where: short stacking energy: -719.780 Base-Backbone interact. energy: 1.451 local terms energy: -747.484532 where: bonds (distance) C4'-P energy: -155.553 bonds (distance) P-C4' energy: -143.426 flat angles C4'-P-C4' energy: -149.916 flat angles P-C4'-P energy: -93.786 tors. eta vs tors. theta energy: -204.804 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: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2312.093909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.093909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.682682 (E_RNA) where: Base-Base interactions energy: -1607.380 where: short stacking energy: -638.823 Base-Backbone interact. energy: -7.436 local terms energy: -708.867093 where: bonds (distance) C4'-P energy: -127.049 bonds (distance) P-C4' energy: -136.132 flat angles C4'-P-C4' energy: -162.167 flat angles P-C4'-P energy: -90.002 tors. eta vs tors. theta energy: -193.518 Dist. restrs. and SS energy: 11.589 (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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -2235.057812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.057812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.410990 (E_RNA) where: Base-Base interactions energy: -1555.786 where: short stacking energy: -623.015 Base-Backbone interact. energy: -4.038 local terms energy: -684.586938 where: bonds (distance) C4'-P energy: -133.498 bonds (distance) P-C4' energy: -135.643 flat angles C4'-P-C4' energy: -151.428 flat angles P-C4'-P energy: -92.450 tors. eta vs tors. theta energy: -171.568 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2076.895251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.895251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.603682 (E_RNA) where: Base-Base interactions energy: -1428.847 where: short stacking energy: -609.649 Base-Backbone interact. energy: 0.319 local terms energy: -658.076072 where: bonds (distance) C4'-P energy: -127.594 bonds (distance) P-C4' energy: -125.597 flat angles C4'-P-C4' energy: -152.369 flat angles P-C4'-P energy: -77.611 tors. eta vs tors. theta energy: -174.906 Dist. restrs. and SS energy: 9.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1902.507762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.507762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.354103 (E_RNA) where: Base-Base interactions energy: -1286.561 where: short stacking energy: -532.526 Base-Backbone interact. energy: 7.078 local terms energy: -635.870547 where: bonds (distance) C4'-P energy: -123.735 bonds (distance) P-C4' energy: -121.705 flat angles C4'-P-C4' energy: -143.144 flat angles P-C4'-P energy: -108.545 tors. eta vs tors. theta energy: -138.741 Dist. restrs. and SS energy: 12.846 (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: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1903.301155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.301155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.479765 (E_RNA) where: Base-Base interactions energy: -1310.482 where: short stacking energy: -528.104 Base-Backbone interact. energy: -0.928 local terms energy: -613.069650 where: bonds (distance) C4'-P energy: -104.224 bonds (distance) P-C4' energy: -133.357 flat angles C4'-P-C4' energy: -145.455 flat angles P-C4'-P energy: -84.195 tors. eta vs tors. theta energy: -145.840 Dist. restrs. and SS energy: 21.179 (S_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: 230 Temperature: 1.350000 Total energy: -1683.540274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.540274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.626216 (E_RNA) where: Base-Base interactions energy: -1129.009 where: short stacking energy: -449.146 Base-Backbone interact. energy: -1.365 local terms energy: -571.251610 where: bonds (distance) C4'-P energy: -117.484 bonds (distance) P-C4' energy: -142.924 flat angles C4'-P-C4' energy: -112.132 flat angles P-C4'-P energy: -91.489 tors. eta vs tors. theta energy: -107.222 Dist. restrs. and SS energy: 18.086 (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: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2793.842256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.842256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.625697 (E_RNA) where: Base-Base interactions energy: -1924.666 where: short stacking energy: -821.087 Base-Backbone interact. energy: -1.586 local terms energy: -869.373644 where: bonds (distance) C4'-P energy: -157.178 bonds (distance) P-C4' energy: -172.649 flat angles C4'-P-C4' energy: -178.012 flat angles P-C4'-P energy: -120.138 tors. eta vs tors. theta energy: -241.397 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: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2688.730054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.730054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.820948 (E_RNA) where: Base-Base interactions energy: -1880.714 where: short stacking energy: -791.674 Base-Backbone interact. energy: -0.342 local terms energy: -810.765455 where: bonds (distance) C4'-P energy: -134.996 bonds (distance) P-C4' energy: -150.073 flat angles C4'-P-C4' energy: -167.965 flat angles P-C4'-P energy: -129.405 tors. eta vs tors. theta energy: -228.325 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2590.930650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.930650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.674344 (E_RNA) where: Base-Base interactions energy: -1792.181 where: short stacking energy: -721.678 Base-Backbone interact. energy: -1.394 local terms energy: -800.099361 where: bonds (distance) C4'-P energy: -152.494 bonds (distance) P-C4' energy: -155.241 flat angles C4'-P-C4' energy: -178.937 flat angles P-C4'-P energy: -108.304 tors. eta vs tors. theta energy: -205.124 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: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2420.939972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.939972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.454101 (E_RNA) where: Base-Base interactions energy: -1685.058 where: short stacking energy: -685.856 Base-Backbone interact. energy: -3.543 local terms energy: -735.852834 where: bonds (distance) C4'-P energy: -133.618 bonds (distance) P-C4' energy: -137.129 flat angles C4'-P-C4' energy: -156.844 flat angles P-C4'-P energy: -105.225 tors. eta vs tors. theta energy: -203.037 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2361.404329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.404329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.930354 (E_RNA) where: Base-Base interactions energy: -1653.834 where: short stacking energy: -695.820 Base-Backbone interact. energy: -3.156 local terms energy: -718.940738 where: bonds (distance) C4'-P energy: -129.882 bonds (distance) P-C4' energy: -140.461 flat angles C4'-P-C4' energy: -152.233 flat angles P-C4'-P energy: -99.571 tors. eta vs tors. theta energy: -196.793 Dist. restrs. and SS energy: 14.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -2182.537183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.537183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.355013 (E_RNA) where: Base-Base interactions energy: -1484.683 where: short stacking energy: -610.543 Base-Backbone interact. energy: 3.326 local terms energy: -706.997207 where: bonds (distance) C4'-P energy: -138.118 bonds (distance) P-C4' energy: -155.937 flat angles C4'-P-C4' energy: -138.536 flat angles P-C4'-P energy: -102.320 tors. eta vs tors. theta energy: -172.086 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2131.481407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.481407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.224270 (E_RNA) where: Base-Base interactions energy: -1503.397 where: short stacking energy: -627.585 Base-Backbone interact. energy: -3.927 local terms energy: -636.901040 where: bonds (distance) C4'-P energy: -108.412 bonds (distance) P-C4' energy: -131.072 flat angles C4'-P-C4' energy: -136.005 flat angles P-C4'-P energy: -74.569 tors. eta vs tors. theta energy: -186.843 Dist. restrs. and SS energy: 12.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -2009.469466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.469466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.902420 (E_RNA) where: Base-Base interactions energy: -1402.303 where: short stacking energy: -561.132 Base-Backbone interact. energy: 0.104 local terms energy: -617.703735 where: bonds (distance) C4'-P energy: -139.379 bonds (distance) P-C4' energy: -120.344 flat angles C4'-P-C4' energy: -134.598 flat angles P-C4'-P energy: -71.632 tors. eta vs tors. theta energy: -151.751 Dist. restrs. and SS energy: 10.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1842.233054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.233054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.041176 (E_RNA) where: Base-Base interactions energy: -1256.525 where: short stacking energy: -518.565 Base-Backbone interact. energy: 2.811 local terms energy: -598.326504 where: bonds (distance) C4'-P energy: -127.544 bonds (distance) P-C4' energy: -127.431 flat angles C4'-P-C4' energy: -118.082 flat angles P-C4'-P energy: -94.337 tors. eta vs tors. theta energy: -130.933 Dist. restrs. and SS energy: 9.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1724.434026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.434026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.300883 (E_RNA) where: Base-Base interactions energy: -1182.734 where: short stacking energy: -491.056 Base-Backbone interact. energy: 0.653 local terms energy: -558.219877 where: bonds (distance) C4'-P energy: -120.158 bonds (distance) P-C4' energy: -111.610 flat angles C4'-P-C4' energy: -135.617 flat angles P-C4'-P energy: -67.277 tors. eta vs tors. theta energy: -123.557 Dist. restrs. and SS energy: 15.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2751.533018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.533018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.384867 (E_RNA) where: Base-Base interactions energy: -1890.602 where: short stacking energy: -804.821 Base-Backbone interact. energy: 2.551 local terms energy: -865.334452 where: bonds (distance) C4'-P energy: -163.660 bonds (distance) P-C4' energy: -147.761 flat angles C4'-P-C4' energy: -188.640 flat angles P-C4'-P energy: -114.868 tors. eta vs tors. theta energy: -250.406 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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2678.702268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.702268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.041917 (E_RNA) where: Base-Base interactions energy: -1874.163 where: short stacking energy: -773.454 Base-Backbone interact. energy: 0.940 local terms energy: -806.818274 where: bonds (distance) C4'-P energy: -135.240 bonds (distance) P-C4' energy: -140.323 flat angles C4'-P-C4' energy: -168.136 flat angles P-C4'-P energy: -128.861 tors. eta vs tors. theta energy: -234.259 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2583.876422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.876422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.595805 (E_RNA) where: Base-Base interactions energy: -1807.872 where: short stacking energy: -742.786 Base-Backbone interact. energy: -2.359 local terms energy: -775.364369 where: bonds (distance) C4'-P energy: -138.484 bonds (distance) P-C4' energy: -138.664 flat angles C4'-P-C4' energy: -171.004 flat angles P-C4'-P energy: -115.747 tors. eta vs tors. theta energy: -211.465 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: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2436.094522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.094522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.292878 (E_RNA) where: Base-Base interactions energy: -1697.239 where: short stacking energy: -693.221 Base-Backbone interact. energy: -1.208 local terms energy: -739.846119 where: bonds (distance) C4'-P energy: -145.662 bonds (distance) P-C4' energy: -140.864 flat angles C4'-P-C4' energy: -156.555 flat angles P-C4'-P energy: -104.146 tors. eta vs tors. theta energy: -192.618 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: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2321.405575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.405575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.444494 (E_RNA) where: Base-Base interactions energy: -1652.582 where: short stacking energy: -647.806 Base-Backbone interact. energy: -3.978 local terms energy: -683.884636 where: bonds (distance) C4'-P energy: -113.782 bonds (distance) P-C4' energy: -132.717 flat angles C4'-P-C4' energy: -149.785 flat angles P-C4'-P energy: -102.460 tors. eta vs tors. theta energy: -185.141 Dist. restrs. and SS energy: 19.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2161.116778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.116778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.512397 (E_RNA) where: Base-Base interactions energy: -1480.452 where: short stacking energy: -604.465 Base-Backbone interact. energy: 1.124 local terms energy: -688.184148 where: bonds (distance) C4'-P energy: -135.801 bonds (distance) P-C4' energy: -140.267 flat angles C4'-P-C4' energy: -150.801 flat angles P-C4'-P energy: -82.010 tors. eta vs tors. theta energy: -179.305 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2134.695429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.695429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.067066 (E_RNA) where: Base-Base interactions energy: -1486.269 where: short stacking energy: -622.707 Base-Backbone interact. energy: -0.554 local terms energy: -658.243670 where: bonds (distance) C4'-P energy: -121.128 bonds (distance) P-C4' energy: -125.622 flat angles C4'-P-C4' energy: -142.931 flat angles P-C4'-P energy: -91.293 tors. eta vs tors. theta energy: -177.269 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -2004.104375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.104375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.813475 (E_RNA) where: Base-Base interactions energy: -1374.496 where: short stacking energy: -576.569 Base-Backbone interact. energy: -3.386 local terms energy: -640.931739 where: bonds (distance) C4'-P energy: -134.640 bonds (distance) P-C4' energy: -112.107 flat angles C4'-P-C4' energy: -150.865 flat angles P-C4'-P energy: -96.879 tors. eta vs tors. theta energy: -146.441 Dist. restrs. and SS energy: 14.709 (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: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1782.127105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.127105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.730553 (E_RNA) where: Base-Base interactions energy: -1218.753 where: short stacking energy: -476.572 Base-Backbone interact. energy: -1.144 local terms energy: -571.834053 where: bonds (distance) C4'-P energy: -117.360 bonds (distance) P-C4' energy: -137.645 flat angles C4'-P-C4' energy: -133.034 flat angles P-C4'-P energy: -71.165 tors. eta vs tors. theta energy: -112.629 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1752.328922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.328922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.835402 (E_RNA) where: Base-Base interactions energy: -1197.580 where: short stacking energy: -475.041 Base-Backbone interact. energy: 3.021 local terms energy: -575.276135 where: bonds (distance) C4'-P energy: -128.170 bonds (distance) P-C4' energy: -134.931 flat angles C4'-P-C4' energy: -118.570 flat angles P-C4'-P energy: -77.778 tors. eta vs tors. theta energy: -115.828 Dist. restrs. and SS energy: 17.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2767.586128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.586128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.408844 (E_RNA) where: Base-Base interactions energy: -1920.339 where: short stacking energy: -804.133 Base-Backbone interact. energy: 1.763 local terms energy: -850.833409 where: bonds (distance) C4'-P energy: -143.513 bonds (distance) P-C4' energy: -158.993 flat angles C4'-P-C4' energy: -182.075 flat angles P-C4'-P energy: -129.860 tors. eta vs tors. theta energy: -236.392 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: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2672.728993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.728993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.731794 (E_RNA) where: Base-Base interactions energy: -1835.278 where: short stacking energy: -792.556 Base-Backbone interact. energy: -4.339 local terms energy: -835.114648 where: bonds (distance) C4'-P energy: -161.378 bonds (distance) P-C4' energy: -151.990 flat angles C4'-P-C4' energy: -175.546 flat angles P-C4'-P energy: -115.364 tors. eta vs tors. theta energy: -230.838 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: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2601.636095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.636095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.346502 (E_RNA) where: Base-Base interactions energy: -1806.205 where: short stacking energy: -735.727 Base-Backbone interact. energy: -3.995 local terms energy: -794.146287 where: bonds (distance) C4'-P energy: -131.092 bonds (distance) P-C4' energy: -153.096 flat angles C4'-P-C4' energy: -178.230 flat angles P-C4'-P energy: -121.747 tors. eta vs tors. theta energy: -209.980 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2453.522334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.522334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.731535 (E_RNA) where: Base-Base interactions energy: -1678.505 where: short stacking energy: -681.312 Base-Backbone interact. energy: -1.414 local terms energy: -776.813204 where: bonds (distance) C4'-P energy: -160.003 bonds (distance) P-C4' energy: -133.098 flat angles C4'-P-C4' energy: -175.706 flat angles P-C4'-P energy: -109.605 tors. eta vs tors. theta energy: -198.402 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2323.858193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.858193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.762599 (E_RNA) where: Base-Base interactions energy: -1619.378 where: short stacking energy: -646.027 Base-Backbone interact. energy: -6.109 local terms energy: -717.276359 where: bonds (distance) C4'-P energy: -135.806 bonds (distance) P-C4' energy: -139.136 flat angles C4'-P-C4' energy: -164.433 flat angles P-C4'-P energy: -85.342 tors. eta vs tors. theta energy: -192.558 Dist. restrs. and SS energy: 18.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2182.540998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.540998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.980486 (E_RNA) where: Base-Base interactions energy: -1479.151 where: short stacking energy: -618.642 Base-Backbone interact. energy: -4.144 local terms energy: -709.685406 where: bonds (distance) C4'-P energy: -134.488 bonds (distance) P-C4' energy: -138.666 flat angles C4'-P-C4' energy: -159.050 flat angles P-C4'-P energy: -101.498 tors. eta vs tors. theta energy: -175.984 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2138.860197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.860197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.016852 (E_RNA) where: Base-Base interactions energy: -1440.363 where: short stacking energy: -607.092 Base-Backbone interact. energy: -2.910 local terms energy: -704.743998 where: bonds (distance) C4'-P energy: -135.561 bonds (distance) P-C4' energy: -146.867 flat angles C4'-P-C4' energy: -149.945 flat angles P-C4'-P energy: -93.822 tors. eta vs tors. theta energy: -178.550 Dist. restrs. and SS energy: 9.157 (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: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1937.029710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.029710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.435374 (E_RNA) where: Base-Base interactions energy: -1322.140 where: short stacking energy: -541.876 Base-Backbone interact. energy: -1.429 local terms energy: -625.866249 where: bonds (distance) C4'-P energy: -105.624 bonds (distance) P-C4' energy: -134.018 flat angles C4'-P-C4' energy: -140.516 flat angles P-C4'-P energy: -91.983 tors. eta vs tors. theta energy: -153.724 Dist. restrs. and SS energy: 12.406 (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: 233 Temperature: 1.300000 Total energy: -1762.090437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.090437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.318496 (E_RNA) where: Base-Base interactions energy: -1233.224 where: short stacking energy: -508.692 Base-Backbone interact. energy: -1.814 local terms energy: -542.280555 where: bonds (distance) C4'-P energy: -103.145 bonds (distance) P-C4' energy: -122.889 flat angles C4'-P-C4' energy: -132.985 flat angles P-C4'-P energy: -71.769 tors. eta vs tors. theta energy: -111.493 Dist. restrs. and SS energy: 15.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1724.540240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.540240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.887164 (E_RNA) where: Base-Base interactions energy: -1143.445 where: short stacking energy: -454.503 Base-Backbone interact. energy: -4.291 local terms energy: -588.151483 where: bonds (distance) C4'-P energy: -115.260 bonds (distance) P-C4' energy: -128.348 flat angles C4'-P-C4' energy: -141.765 flat angles P-C4'-P energy: -92.783 tors. eta vs tors. theta energy: -109.995 Dist. restrs. and SS energy: 11.347 (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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2774.355456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.355456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.750615 (E_RNA) where: Base-Base interactions energy: -1920.534 where: short stacking energy: -812.909 Base-Backbone interact. energy: -2.992 local terms energy: -852.225063 where: bonds (distance) C4'-P energy: -168.308 bonds (distance) P-C4' energy: -136.266 flat angles C4'-P-C4' energy: -179.058 flat angles P-C4'-P energy: -121.946 tors. eta vs tors. theta energy: -246.648 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: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2682.745070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.745070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.807304 (E_RNA) where: Base-Base interactions energy: -1836.176 where: short stacking energy: -792.465 Base-Backbone interact. energy: -0.319 local terms energy: -848.312194 where: bonds (distance) C4'-P energy: -156.494 bonds (distance) P-C4' energy: -165.975 flat angles C4'-P-C4' energy: -182.249 flat angles P-C4'-P energy: -109.713 tors. eta vs tors. theta energy: -233.881 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: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2642.638503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.638503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.635257 (E_RNA) where: Base-Base interactions energy: -1838.246 where: short stacking energy: -765.032 Base-Backbone interact. energy: -3.277 local terms energy: -804.112825 where: bonds (distance) C4'-P energy: -137.843 bonds (distance) P-C4' energy: -154.058 flat angles C4'-P-C4' energy: -176.174 flat angles P-C4'-P energy: -120.669 tors. eta vs tors. theta energy: -215.369 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2445.147557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.147557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.816180 (E_RNA) where: Base-Base interactions energy: -1679.660 where: short stacking energy: -705.937 Base-Backbone interact. energy: 1.812 local terms energy: -770.967797 where: bonds (distance) C4'-P energy: -142.921 bonds (distance) P-C4' energy: -155.763 flat angles C4'-P-C4' energy: -169.853 flat angles P-C4'-P energy: -95.416 tors. eta vs tors. theta energy: -207.015 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2346.638022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.638022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.415459 (E_RNA) where: Base-Base interactions energy: -1643.371 where: short stacking energy: -691.647 Base-Backbone interact. energy: -3.593 local terms energy: -714.450754 where: bonds (distance) C4'-P energy: -141.314 bonds (distance) P-C4' energy: -145.245 flat angles C4'-P-C4' energy: -129.200 flat angles P-C4'-P energy: -104.050 tors. eta vs tors. theta energy: -194.642 Dist. restrs. and SS energy: 14.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2158.117582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.117582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.280765 (E_RNA) where: Base-Base interactions energy: -1468.485 where: short stacking energy: -610.359 Base-Backbone interact. energy: -2.817 local terms energy: -694.978755 where: bonds (distance) C4'-P energy: -131.693 bonds (distance) P-C4' energy: -133.762 flat angles C4'-P-C4' energy: -151.596 flat angles P-C4'-P energy: -103.384 tors. eta vs tors. theta energy: -174.543 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2121.262780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.262780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.263271 (E_RNA) where: Base-Base interactions energy: -1423.547 where: short stacking energy: -571.020 Base-Backbone interact. energy: -3.535 local terms energy: -703.181504 where: bonds (distance) C4'-P energy: -145.916 bonds (distance) P-C4' energy: -152.248 flat angles C4'-P-C4' energy: -142.303 flat angles P-C4'-P energy: -88.267 tors. eta vs tors. theta energy: -174.447 Dist. restrs. and SS energy: 9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1936.857646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.857646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.714271 (E_RNA) where: Base-Base interactions energy: -1332.123 where: short stacking energy: -519.834 Base-Backbone interact. energy: 5.093 local terms energy: -622.683611 where: bonds (distance) C4'-P energy: -116.887 bonds (distance) P-C4' energy: -138.368 flat angles C4'-P-C4' energy: -142.931 flat angles P-C4'-P energy: -88.816 tors. eta vs tors. theta energy: -135.682 Dist. restrs. and SS energy: 12.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1825.166719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.166719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.362552 (E_RNA) where: Base-Base interactions energy: -1290.732 where: short stacking energy: -550.345 Base-Backbone interact. energy: 2.061 local terms energy: -551.691207 where: bonds (distance) C4'-P energy: -119.506 bonds (distance) P-C4' energy: -95.630 flat angles C4'-P-C4' energy: -134.141 flat angles P-C4'-P energy: -68.350 tors. eta vs tors. theta energy: -134.064 Dist. restrs. and SS energy: 15.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1705.614687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.614687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.187986 (E_RNA) where: Base-Base interactions energy: -1171.729 where: short stacking energy: -452.580 Base-Backbone interact. energy: -4.269 local terms energy: -541.190750 where: bonds (distance) C4'-P energy: -117.050 bonds (distance) P-C4' energy: -116.815 flat angles C4'-P-C4' energy: -119.658 flat angles P-C4'-P energy: -76.612 tors. eta vs tors. theta energy: -111.055 Dist. restrs. and SS energy: 11.573 (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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2786.454034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.454034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.872604 (E_RNA) where: Base-Base interactions energy: -1932.662 where: short stacking energy: -816.864 Base-Backbone interact. energy: -1.433 local terms energy: -853.777495 where: bonds (distance) C4'-P energy: -155.545 bonds (distance) P-C4' energy: -150.062 flat angles C4'-P-C4' energy: -188.020 flat angles P-C4'-P energy: -110.036 tors. eta vs tors. theta energy: -250.115 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2681.346773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.346773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.521327 (E_RNA) where: Base-Base interactions energy: -1873.723 where: short stacking energy: -799.058 Base-Backbone interact. energy: -4.016 local terms energy: -807.782814 where: bonds (distance) C4'-P energy: -133.183 bonds (distance) P-C4' energy: -142.701 flat angles C4'-P-C4' energy: -171.158 flat angles P-C4'-P energy: -118.373 tors. eta vs tors. theta energy: -242.368 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2630.590155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.590155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.980313 (E_RNA) where: Base-Base interactions energy: -1840.071 where: short stacking energy: -760.675 Base-Backbone interact. energy: 0.102 local terms energy: -795.010690 where: bonds (distance) C4'-P energy: -141.732 bonds (distance) P-C4' energy: -146.409 flat angles C4'-P-C4' energy: -177.567 flat angles P-C4'-P energy: -115.709 tors. eta vs tors. theta energy: -213.594 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2441.521579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.521579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.201183 (E_RNA) where: Base-Base interactions energy: -1669.394 where: short stacking energy: -692.336 Base-Backbone interact. energy: 0.576 local terms energy: -776.383461 where: bonds (distance) C4'-P energy: -130.912 bonds (distance) P-C4' energy: -166.598 flat angles C4'-P-C4' energy: -178.738 flat angles P-C4'-P energy: -99.625 tors. eta vs tors. theta energy: -200.510 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2400.629946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.629946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.920627 (E_RNA) where: Base-Base interactions energy: -1663.853 where: short stacking energy: -677.789 Base-Backbone interact. energy: -3.477 local terms energy: -748.591411 where: bonds (distance) C4'-P energy: -143.116 bonds (distance) P-C4' energy: -132.083 flat angles C4'-P-C4' energy: -169.696 flat angles P-C4'-P energy: -104.625 tors. eta vs tors. theta energy: -199.071 Dist. restrs. and SS energy: 15.291 (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: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2192.105006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.105006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.218951 (E_RNA) where: Base-Base interactions energy: -1510.903 where: short stacking energy: -586.036 Base-Backbone interact. energy: 1.674 local terms energy: -691.989010 where: bonds (distance) C4'-P energy: -139.234 bonds (distance) P-C4' energy: -143.169 flat angles C4'-P-C4' energy: -154.685 flat angles P-C4'-P energy: -93.419 tors. eta vs tors. theta energy: -161.481 Dist. restrs. and SS energy: 9.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2071.611020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.611020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.356926 (E_RNA) where: Base-Base interactions energy: -1445.927 where: short stacking energy: -591.503 Base-Backbone interact. energy: -3.713 local terms energy: -635.716470 where: bonds (distance) C4'-P energy: -114.618 bonds (distance) P-C4' energy: -136.359 flat angles C4'-P-C4' energy: -149.484 flat angles P-C4'-P energy: -74.657 tors. eta vs tors. theta energy: -160.598 Dist. restrs. and SS energy: 13.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1956.766018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.766018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.762880 (E_RNA) where: Base-Base interactions energy: -1381.956 where: short stacking energy: -569.684 Base-Backbone interact. energy: -1.862 local terms energy: -579.945658 where: bonds (distance) C4'-P energy: -107.957 bonds (distance) P-C4' energy: -124.040 flat angles C4'-P-C4' energy: -123.067 flat angles P-C4'-P energy: -80.479 tors. eta vs tors. theta energy: -144.403 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1815.772159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.772159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.500955 (E_RNA) where: Base-Base interactions energy: -1240.337 where: short stacking energy: -512.268 Base-Backbone interact. energy: 4.783 local terms energy: -588.946948 where: bonds (distance) C4'-P energy: -123.967 bonds (distance) P-C4' energy: -127.811 flat angles C4'-P-C4' energy: -124.582 flat angles P-C4'-P energy: -84.546 tors. eta vs tors. theta energy: -128.042 Dist. restrs. and SS energy: 8.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1693.591788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.591788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.040045 (E_RNA) where: Base-Base interactions energy: -1159.028 where: short stacking energy: -452.809 Base-Backbone interact. energy: 2.653 local terms energy: -555.664999 where: bonds (distance) C4'-P energy: -84.408 bonds (distance) P-C4' energy: -139.855 flat angles C4'-P-C4' energy: -140.244 flat angles P-C4'-P energy: -81.322 tors. eta vs tors. theta energy: -109.836 Dist. restrs. and SS energy: 18.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2821.410067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.410067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.129606 (E_RNA) where: Base-Base interactions energy: -1951.390 where: short stacking energy: -838.600 Base-Backbone interact. energy: 0.309 local terms energy: -872.048277 where: bonds (distance) C4'-P energy: -156.202 bonds (distance) P-C4' energy: -159.612 flat angles C4'-P-C4' energy: -182.552 flat angles P-C4'-P energy: -128.244 tors. eta vs tors. theta energy: -245.437 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: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2663.163224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.163224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.827681 (E_RNA) where: Base-Base interactions energy: -1863.598 where: short stacking energy: -794.492 Base-Backbone interact. energy: -2.087 local terms energy: -800.143425 where: bonds (distance) C4'-P energy: -144.046 bonds (distance) P-C4' energy: -144.265 flat angles C4'-P-C4' energy: -163.628 flat angles P-C4'-P energy: -114.371 tors. eta vs tors. theta energy: -233.834 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2607.934216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.934216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.237545 (E_RNA) where: Base-Base interactions energy: -1830.878 where: short stacking energy: -764.477 Base-Backbone interact. energy: -3.419 local terms energy: -779.940259 where: bonds (distance) C4'-P energy: -125.330 bonds (distance) P-C4' energy: -129.710 flat angles C4'-P-C4' energy: -177.611 flat angles P-C4'-P energy: -126.302 tors. eta vs tors. theta energy: -220.987 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2518.770330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.770330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.462866 (E_RNA) where: Base-Base interactions energy: -1753.417 where: short stacking energy: -752.530 Base-Backbone interact. energy: 0.147 local terms energy: -770.192697 where: bonds (distance) C4'-P energy: -132.239 bonds (distance) P-C4' energy: -157.198 flat angles C4'-P-C4' energy: -169.655 flat angles P-C4'-P energy: -101.556 tors. eta vs tors. theta energy: -209.546 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2326.451267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.451267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.017165 (E_RNA) where: Base-Base interactions energy: -1644.461 where: short stacking energy: -663.165 Base-Backbone interact. energy: 0.655 local terms energy: -693.211931 where: bonds (distance) C4'-P energy: -135.986 bonds (distance) P-C4' energy: -136.883 flat angles C4'-P-C4' energy: -144.377 flat angles P-C4'-P energy: -90.950 tors. eta vs tors. theta energy: -185.016 Dist. restrs. and SS energy: 10.566 (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: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2160.421676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.421676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.012353 (E_RNA) where: Base-Base interactions energy: -1502.690 where: short stacking energy: -598.087 Base-Backbone interact. energy: -1.512 local terms energy: -663.810042 where: bonds (distance) C4'-P energy: -136.122 bonds (distance) P-C4' energy: -140.611 flat angles C4'-P-C4' energy: -131.577 flat angles P-C4'-P energy: -89.954 tors. eta vs tors. theta energy: -165.546 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -2083.630313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.630313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.544991 (E_RNA) where: Base-Base interactions energy: -1442.900 where: short stacking energy: -578.222 Base-Backbone interact. energy: -4.510 local terms energy: -649.135020 where: bonds (distance) C4'-P energy: -128.932 bonds (distance) P-C4' energy: -133.920 flat angles C4'-P-C4' energy: -148.199 flat angles P-C4'-P energy: -84.965 tors. eta vs tors. theta energy: -153.119 Dist. restrs. and SS energy: 12.915 (S_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: 236 Temperature: 1.250000 Total energy: -1924.258065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.258065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.429255 (E_RNA) where: Base-Base interactions energy: -1274.221 where: short stacking energy: -531.807 Base-Backbone interact. energy: -2.764 local terms energy: -653.443764 where: bonds (distance) C4'-P energy: -134.643 bonds (distance) P-C4' energy: -135.950 flat angles C4'-P-C4' energy: -147.070 flat angles P-C4'-P energy: -86.700 tors. eta vs tors. theta energy: -149.081 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1830.335039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.335039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.049799 (E_RNA) where: Base-Base interactions energy: -1263.293 where: short stacking energy: -523.784 Base-Backbone interact. energy: 4.616 local terms energy: -584.372519 where: bonds (distance) C4'-P energy: -124.358 bonds (distance) P-C4' energy: -131.059 flat angles C4'-P-C4' energy: -135.002 flat angles P-C4'-P energy: -69.280 tors. eta vs tors. theta energy: -124.674 Dist. restrs. and SS energy: 12.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1763.925323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.925323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.878959 (E_RNA) where: Base-Base interactions energy: -1225.514 where: short stacking energy: -486.338 Base-Backbone interact. energy: 5.197 local terms energy: -558.562154 where: bonds (distance) C4'-P energy: -127.929 bonds (distance) P-C4' energy: -115.900 flat angles C4'-P-C4' energy: -112.396 flat angles P-C4'-P energy: -84.740 tors. eta vs tors. theta energy: -117.597 Dist. restrs. and SS energy: 14.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2807.760600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.760600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.669717 (E_RNA) where: Base-Base interactions energy: -1915.103 where: short stacking energy: -818.389 Base-Backbone interact. energy: -3.609 local terms energy: -890.957886 where: bonds (distance) C4'-P energy: -164.443 bonds (distance) P-C4' energy: -163.309 flat angles C4'-P-C4' energy: -190.096 flat angles P-C4'-P energy: -123.131 tors. eta vs tors. theta energy: -249.978 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2692.596536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.596536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.950063 (E_RNA) where: Base-Base interactions energy: -1870.370 where: short stacking energy: -781.685 Base-Backbone interact. energy: 0.969 local terms energy: -824.549470 where: bonds (distance) C4'-P energy: -136.892 bonds (distance) P-C4' energy: -153.656 flat angles C4'-P-C4' energy: -171.843 flat angles P-C4'-P energy: -123.389 tors. eta vs tors. theta energy: -238.769 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: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2597.110875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.110875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.116033 (E_RNA) where: Base-Base interactions energy: -1814.642 where: short stacking energy: -744.484 Base-Backbone interact. energy: 0.471 local terms energy: -787.945554 where: bonds (distance) C4'-P energy: -136.742 bonds (distance) P-C4' energy: -156.423 flat angles C4'-P-C4' energy: -166.377 flat angles P-C4'-P energy: -121.088 tors. eta vs tors. theta energy: -207.315 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2447.819832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.819832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.549299 (E_RNA) where: Base-Base interactions energy: -1690.027 where: short stacking energy: -680.548 Base-Backbone interact. energy: -0.922 local terms energy: -761.599758 where: bonds (distance) C4'-P energy: -133.658 bonds (distance) P-C4' energy: -154.066 flat angles C4'-P-C4' energy: -170.923 flat angles P-C4'-P energy: -109.746 tors. eta vs tors. theta energy: -193.208 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2333.282988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.282988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.912632 (E_RNA) where: Base-Base interactions energy: -1629.371 where: short stacking energy: -665.385 Base-Backbone interact. energy: -0.143 local terms energy: -715.398518 where: bonds (distance) C4'-P energy: -113.082 bonds (distance) P-C4' energy: -161.725 flat angles C4'-P-C4' energy: -155.866 flat angles P-C4'-P energy: -90.113 tors. eta vs tors. theta energy: -194.612 Dist. restrs. and SS energy: 11.630 (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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -2148.578579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.578579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.170465 (E_RNA) where: Base-Base interactions energy: -1498.466 where: short stacking energy: -636.221 Base-Backbone interact. energy: -0.684 local terms energy: -659.020363 where: bonds (distance) C4'-P energy: -122.437 bonds (distance) P-C4' energy: -116.994 flat angles C4'-P-C4' energy: -147.649 flat angles P-C4'-P energy: -97.482 tors. eta vs tors. theta energy: -174.457 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -2110.209529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.209529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.462031 (E_RNA) where: Base-Base interactions energy: -1459.312 where: short stacking energy: -617.096 Base-Backbone interact. energy: -2.194 local terms energy: -653.956126 where: bonds (distance) C4'-P energy: -123.306 bonds (distance) P-C4' energy: -128.154 flat angles C4'-P-C4' energy: -141.475 flat angles P-C4'-P energy: -92.717 tors. eta vs tors. theta energy: -168.304 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1865.799654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.799654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.486855 (E_RNA) where: Base-Base interactions energy: -1285.835 where: short stacking energy: -534.538 Base-Backbone interact. energy: 9.182 local terms energy: -605.833243 where: bonds (distance) C4'-P energy: -116.664 bonds (distance) P-C4' energy: -127.566 flat angles C4'-P-C4' energy: -153.646 flat angles P-C4'-P energy: -82.284 tors. eta vs tors. theta energy: -125.672 Dist. restrs. and SS energy: 16.687 (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: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1796.672753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.672753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.580835 (E_RNA) where: Base-Base interactions energy: -1221.927 where: short stacking energy: -477.834 Base-Backbone interact. energy: 0.771 local terms energy: -587.425157 where: bonds (distance) C4'-P energy: -110.904 bonds (distance) P-C4' energy: -138.776 flat angles C4'-P-C4' energy: -129.991 flat angles P-C4'-P energy: -75.810 tors. eta vs tors. theta energy: -131.944 Dist. restrs. and SS energy: 11.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1735.522424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.522424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.699477 (E_RNA) where: Base-Base interactions energy: -1204.851 where: short stacking energy: -463.154 Base-Backbone interact. energy: -2.379 local terms energy: -548.469365 where: bonds (distance) C4'-P energy: -118.752 bonds (distance) P-C4' energy: -120.434 flat angles C4'-P-C4' energy: -128.477 flat angles P-C4'-P energy: -70.960 tors. eta vs tors. theta energy: -109.846 Dist. restrs. and SS energy: 20.177 (S_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: 238 Temperature: 0.900000 Total energy: -2766.216167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.216167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.804664 (E_RNA) where: Base-Base interactions energy: -1905.754 where: short stacking energy: -810.439 Base-Backbone interact. energy: -3.646 local terms energy: -858.404514 where: bonds (distance) C4'-P energy: -144.929 bonds (distance) P-C4' energy: -157.959 flat angles C4'-P-C4' energy: -182.025 flat angles P-C4'-P energy: -131.601 tors. eta vs tors. theta energy: -241.890 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2682.925433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.925433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.672744 (E_RNA) where: Base-Base interactions energy: -1852.307 where: short stacking energy: -801.676 Base-Backbone interact. energy: -5.331 local terms energy: -828.034219 where: bonds (distance) C4'-P energy: -157.024 bonds (distance) P-C4' energy: -157.927 flat angles C4'-P-C4' energy: -170.420 flat angles P-C4'-P energy: -100.892 tors. eta vs tors. theta energy: -241.771 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: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2613.847538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.847538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.821815 (E_RNA) where: Base-Base interactions energy: -1834.826 where: short stacking energy: -744.807 Base-Backbone interact. energy: -1.543 local terms energy: -782.452625 where: bonds (distance) C4'-P energy: -143.278 bonds (distance) P-C4' energy: -140.675 flat angles C4'-P-C4' energy: -175.494 flat angles P-C4'-P energy: -123.678 tors. eta vs tors. theta energy: -199.328 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2429.745412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.745412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.892905 (E_RNA) where: Base-Base interactions energy: -1669.060 where: short stacking energy: -686.647 Base-Backbone interact. energy: -2.207 local terms energy: -761.626443 where: bonds (distance) C4'-P energy: -135.907 bonds (distance) P-C4' energy: -146.389 flat angles C4'-P-C4' energy: -160.995 flat angles P-C4'-P energy: -119.845 tors. eta vs tors. theta energy: -198.491 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2353.425087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.425087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.115263 (E_RNA) where: Base-Base interactions energy: -1647.873 where: short stacking energy: -675.657 Base-Backbone interact. energy: -0.643 local terms energy: -717.599407 where: bonds (distance) C4'-P energy: -122.850 bonds (distance) P-C4' energy: -135.946 flat angles C4'-P-C4' energy: -160.474 flat angles P-C4'-P energy: -106.611 tors. eta vs tors. theta energy: -191.719 Dist. restrs. and SS energy: 12.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -2135.069974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.069974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.745108 (E_RNA) where: Base-Base interactions energy: -1443.042 where: short stacking energy: -634.066 Base-Backbone interact. energy: -4.433 local terms energy: -698.270631 where: bonds (distance) C4'-P energy: -143.935 bonds (distance) P-C4' energy: -121.715 flat angles C4'-P-C4' energy: -168.565 flat angles P-C4'-P energy: -88.898 tors. eta vs tors. theta energy: -175.158 Dist. restrs. and SS energy: 10.675 (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: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -2141.066738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.066738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.117956 (E_RNA) where: Base-Base interactions energy: -1471.305 where: short stacking energy: -625.748 Base-Backbone interact. energy: -1.452 local terms energy: -683.361528 where: bonds (distance) C4'-P energy: -122.094 bonds (distance) P-C4' energy: -140.915 flat angles C4'-P-C4' energy: -158.079 flat angles P-C4'-P energy: -79.686 tors. eta vs tors. theta energy: -182.588 Dist. restrs. and SS energy: 15.051 (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: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1858.755601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.755601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.462160 (E_RNA) where: Base-Base interactions energy: -1263.565 where: short stacking energy: -534.603 Base-Backbone interact. energy: 3.307 local terms energy: -612.204332 where: bonds (distance) C4'-P energy: -132.421 bonds (distance) P-C4' energy: -127.452 flat angles C4'-P-C4' energy: -140.085 flat angles P-C4'-P energy: -68.873 tors. eta vs tors. theta energy: -143.373 Dist. restrs. and SS energy: 13.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1793.760656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.760656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.051668 (E_RNA) where: Base-Base interactions energy: -1202.914 where: short stacking energy: -486.021 Base-Backbone interact. energy: -1.607 local terms energy: -602.530859 where: bonds (distance) C4'-P energy: -130.968 bonds (distance) P-C4' energy: -132.306 flat angles C4'-P-C4' energy: -126.637 flat angles P-C4'-P energy: -83.178 tors. eta vs tors. theta energy: -129.442 Dist. restrs. and SS energy: 13.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1649.107651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.107651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.877146 (E_RNA) where: Base-Base interactions energy: -1114.543 where: short stacking energy: -436.657 Base-Backbone interact. energy: 0.417 local terms energy: -551.751451 where: bonds (distance) C4'-P energy: -123.270 bonds (distance) P-C4' energy: -125.120 flat angles C4'-P-C4' energy: -113.380 flat angles P-C4'-P energy: -90.506 tors. eta vs tors. theta energy: -99.475 Dist. restrs. and SS energy: 16.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2762.959554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.959554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.848878 (E_RNA) where: Base-Base interactions energy: -1883.130 where: short stacking energy: -813.239 Base-Backbone interact. energy: 1.529 local terms energy: -883.248015 where: bonds (distance) C4'-P energy: -154.182 bonds (distance) P-C4' energy: -150.526 flat angles C4'-P-C4' energy: -191.848 flat angles P-C4'-P energy: -135.307 tors. eta vs tors. theta energy: -251.385 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: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2703.092499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.092499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.097535 (E_RNA) where: Base-Base interactions energy: -1852.277 where: short stacking energy: -771.838 Base-Backbone interact. energy: -4.447 local terms energy: -849.373955 where: bonds (distance) C4'-P energy: -164.997 bonds (distance) P-C4' energy: -148.750 flat angles C4'-P-C4' energy: -168.417 flat angles P-C4'-P energy: -128.905 tors. eta vs tors. theta energy: -238.306 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: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2585.452363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.452363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.400339 (E_RNA) where: Base-Base interactions energy: -1826.698 where: short stacking energy: -725.914 Base-Backbone interact. energy: -1.764 local terms energy: -760.938621 where: bonds (distance) C4'-P energy: -145.442 bonds (distance) P-C4' energy: -146.442 flat angles C4'-P-C4' energy: -158.156 flat angles P-C4'-P energy: -104.089 tors. eta vs tors. theta energy: -206.808 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2447.892691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.892691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.418100 (E_RNA) where: Base-Base interactions energy: -1710.481 where: short stacking energy: -686.344 Base-Backbone interact. energy: 0.986 local terms energy: -746.923824 where: bonds (distance) C4'-P energy: -138.720 bonds (distance) P-C4' energy: -134.395 flat angles C4'-P-C4' energy: -177.877 flat angles P-C4'-P energy: -105.314 tors. eta vs tors. theta energy: -190.617 Dist. restrs. and SS energy: 8.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2357.264897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.264897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.241910 (E_RNA) where: Base-Base interactions energy: -1617.753 where: short stacking energy: -647.195 Base-Backbone interact. energy: 2.294 local terms energy: -746.782813 where: bonds (distance) C4'-P energy: -160.778 bonds (distance) P-C4' energy: -134.081 flat angles C4'-P-C4' energy: -160.600 flat angles P-C4'-P energy: -103.653 tors. eta vs tors. theta energy: -187.671 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -2197.456228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.456228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.080720 (E_RNA) where: Base-Base interactions energy: -1503.989 where: short stacking energy: -605.367 Base-Backbone interact. energy: -0.602 local terms energy: -701.489132 where: bonds (distance) C4'-P energy: -134.697 bonds (distance) P-C4' energy: -146.625 flat angles C4'-P-C4' energy: -147.278 flat angles P-C4'-P energy: -98.281 tors. eta vs tors. theta energy: -174.609 Dist. restrs. and SS energy: 8.624 (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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -2055.982237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.982237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.797511 (E_RNA) where: Base-Base interactions energy: -1416.434 where: short stacking energy: -580.969 Base-Backbone interact. energy: 0.331 local terms energy: -647.694308 where: bonds (distance) C4'-P energy: -145.095 bonds (distance) P-C4' energy: -122.496 flat angles C4'-P-C4' energy: -137.455 flat angles P-C4'-P energy: -93.188 tors. eta vs tors. theta energy: -149.460 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1931.020071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.020071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.350928 (E_RNA) where: Base-Base interactions energy: -1298.252 where: short stacking energy: -542.148 Base-Backbone interact. energy: -0.762 local terms energy: -647.337166 where: bonds (distance) C4'-P energy: -129.114 bonds (distance) P-C4' energy: -130.863 flat angles C4'-P-C4' energy: -141.911 flat angles P-C4'-P energy: -89.575 tors. eta vs tors. theta energy: -155.874 Dist. restrs. and SS energy: 15.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1810.000504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.000504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.789074 (E_RNA) where: Base-Base interactions energy: -1271.914 where: short stacking energy: -494.572 Base-Backbone interact. energy: 8.413 local terms energy: -554.287398 where: bonds (distance) C4'-P energy: -106.154 bonds (distance) P-C4' energy: -119.708 flat angles C4'-P-C4' energy: -134.201 flat angles P-C4'-P energy: -84.850 tors. eta vs tors. theta energy: -109.374 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1682.388103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.388103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.964614 (E_RNA) where: Base-Base interactions energy: -1159.817 where: short stacking energy: -458.912 Base-Backbone interact. energy: -3.555 local terms energy: -538.592799 where: bonds (distance) C4'-P energy: -123.152 bonds (distance) P-C4' energy: -105.939 flat angles C4'-P-C4' energy: -134.309 flat angles P-C4'-P energy: -60.677 tors. eta vs tors. theta energy: -114.515 Dist. restrs. and SS energy: 19.577 (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: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2741.011766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.011766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.301584 (E_RNA) where: Base-Base interactions energy: -1875.180 where: short stacking energy: -795.968 Base-Backbone interact. energy: -2.599 local terms energy: -865.521917 where: bonds (distance) C4'-P energy: -156.376 bonds (distance) P-C4' energy: -164.908 flat angles C4'-P-C4' energy: -178.249 flat angles P-C4'-P energy: -124.451 tors. eta vs tors. theta energy: -241.538 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: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2689.671364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.671364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.976782 (E_RNA) where: Base-Base interactions energy: -1869.869 where: short stacking energy: -788.928 Base-Backbone interact. energy: -5.259 local terms energy: -817.848718 where: bonds (distance) C4'-P energy: -133.809 bonds (distance) P-C4' energy: -150.898 flat angles C4'-P-C4' energy: -191.348 flat angles P-C4'-P energy: -105.657 tors. eta vs tors. theta energy: -236.137 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: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2570.299824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.299824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.602539 (E_RNA) where: Base-Base interactions energy: -1803.043 where: short stacking energy: -714.036 Base-Backbone interact. energy: -1.133 local terms energy: -770.426146 where: bonds (distance) C4'-P energy: -151.960 bonds (distance) P-C4' energy: -155.188 flat angles C4'-P-C4' energy: -154.091 flat angles P-C4'-P energy: -110.060 tors. eta vs tors. theta energy: -199.127 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2472.984081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.984081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.727894 (E_RNA) where: Base-Base interactions energy: -1708.528 where: short stacking energy: -715.928 Base-Backbone interact. energy: 0.995 local terms energy: -777.194907 where: bonds (distance) C4'-P energy: -150.315 bonds (distance) P-C4' energy: -141.166 flat angles C4'-P-C4' energy: -165.109 flat angles P-C4'-P energy: -116.277 tors. eta vs tors. theta energy: -204.328 Dist. restrs. and SS energy: 11.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2343.601416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.601416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.383234 (E_RNA) where: Base-Base interactions energy: -1650.772 where: short stacking energy: -675.390 Base-Backbone interact. energy: 2.640 local terms energy: -699.250742 where: bonds (distance) C4'-P energy: -140.784 bonds (distance) P-C4' energy: -121.072 flat angles C4'-P-C4' energy: -157.628 flat angles P-C4'-P energy: -93.115 tors. eta vs tors. theta energy: -186.652 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: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2232.349432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.349432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.576254 (E_RNA) where: Base-Base interactions energy: -1533.238 where: short stacking energy: -655.102 Base-Backbone interact. energy: -0.237 local terms energy: -705.101243 where: bonds (distance) C4'-P energy: -110.847 bonds (distance) P-C4' energy: -143.831 flat angles C4'-P-C4' energy: -153.925 flat angles P-C4'-P energy: -99.079 tors. eta vs tors. theta energy: -197.418 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -2090.568710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.568710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.613330 (E_RNA) where: Base-Base interactions energy: -1428.080 where: short stacking energy: -591.364 Base-Backbone interact. energy: -1.524 local terms energy: -670.009922 where: bonds (distance) C4'-P energy: -117.511 bonds (distance) P-C4' energy: -134.891 flat angles C4'-P-C4' energy: -151.674 flat angles P-C4'-P energy: -98.350 tors. eta vs tors. theta energy: -167.585 Dist. restrs. and SS energy: 9.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1925.496509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.496509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.640604 (E_RNA) where: Base-Base interactions energy: -1351.914 where: short stacking energy: -520.067 Base-Backbone interact. energy: 3.142 local terms energy: -580.868210 where: bonds (distance) C4'-P energy: -137.979 bonds (distance) P-C4' energy: -110.974 flat angles C4'-P-C4' energy: -130.830 flat angles P-C4'-P energy: -80.059 tors. eta vs tors. theta energy: -121.027 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1887.459550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.459550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.556398 (E_RNA) where: Base-Base interactions energy: -1292.568 where: short stacking energy: -507.581 Base-Backbone interact. energy: -3.471 local terms energy: -600.516962 where: bonds (distance) C4'-P energy: -125.219 bonds (distance) P-C4' energy: -121.123 flat angles C4'-P-C4' energy: -129.555 flat angles P-C4'-P energy: -78.397 tors. eta vs tors. theta energy: -146.223 Dist. restrs. and SS energy: 9.097 (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: 240 Temperature: 1.350000 Total energy: -1706.118251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.118251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.451387 (E_RNA) where: Base-Base interactions energy: -1165.892 where: short stacking energy: -458.450 Base-Backbone interact. energy: -1.926 local terms energy: -550.633814 where: bonds (distance) C4'-P energy: -117.797 bonds (distance) P-C4' energy: -129.164 flat angles C4'-P-C4' energy: -111.043 flat angles P-C4'-P energy: -69.804 tors. eta vs tors. theta energy: -122.826 Dist. restrs. and SS energy: 12.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2723.980646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.980646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.171176 (E_RNA) where: Base-Base interactions energy: -1892.654 where: short stacking energy: -806.613 Base-Backbone interact. energy: -0.134 local terms energy: -833.383956 where: bonds (distance) C4'-P energy: -146.663 bonds (distance) P-C4' energy: -140.210 flat angles C4'-P-C4' energy: -174.574 flat angles P-C4'-P energy: -133.347 tors. eta vs tors. theta energy: -238.590 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: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2681.495331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.495331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.157109 (E_RNA) where: Base-Base interactions energy: -1852.418 where: short stacking energy: -777.137 Base-Backbone interact. energy: -2.461 local terms energy: -829.278809 where: bonds (distance) C4'-P energy: -148.388 bonds (distance) P-C4' energy: -155.470 flat angles C4'-P-C4' energy: -172.400 flat angles P-C4'-P energy: -118.742 tors. eta vs tors. theta energy: -234.278 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: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2576.265281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.265281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.830778 (E_RNA) where: Base-Base interactions energy: -1787.636 where: short stacking energy: -732.996 Base-Backbone interact. energy: 7.990 local terms energy: -801.184590 where: bonds (distance) C4'-P energy: -142.675 bonds (distance) P-C4' energy: -161.171 flat angles C4'-P-C4' energy: -191.173 flat angles P-C4'-P energy: -109.453 tors. eta vs tors. theta energy: -196.712 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2456.318995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.318995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.016582 (E_RNA) where: Base-Base interactions energy: -1723.154 where: short stacking energy: -722.982 Base-Backbone interact. energy: -0.678 local terms energy: -744.185237 where: bonds (distance) C4'-P energy: -129.210 bonds (distance) P-C4' energy: -139.996 flat angles C4'-P-C4' energy: -158.277 flat angles P-C4'-P energy: -103.213 tors. eta vs tors. theta energy: -213.490 Dist. restrs. and SS energy: 11.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -2313.750113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.750113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.964305 (E_RNA) where: Base-Base interactions energy: -1611.366 where: short stacking energy: -659.590 Base-Backbone interact. energy: -3.012 local terms energy: -708.586262 where: bonds (distance) C4'-P energy: -132.765 bonds (distance) P-C4' energy: -153.089 flat angles C4'-P-C4' energy: -151.101 flat angles P-C4'-P energy: -94.383 tors. eta vs tors. theta energy: -177.248 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2152.984541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.984541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.049013 (E_RNA) where: Base-Base interactions energy: -1455.343 where: short stacking energy: -622.061 Base-Backbone interact. energy: 1.871 local terms energy: -706.576714 where: bonds (distance) C4'-P energy: -136.437 bonds (distance) P-C4' energy: -141.554 flat angles C4'-P-C4' energy: -161.671 flat angles P-C4'-P energy: -86.006 tors. eta vs tors. theta energy: -180.909 Dist. restrs. and SS energy: 7.064 (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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -2087.628418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.628418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.870402 (E_RNA) where: Base-Base interactions energy: -1429.369 where: short stacking energy: -588.199 Base-Backbone interact. energy: 3.359 local terms energy: -666.860324 where: bonds (distance) C4'-P energy: -134.142 bonds (distance) P-C4' energy: -148.232 flat angles C4'-P-C4' energy: -142.416 flat angles P-C4'-P energy: -81.514 tors. eta vs tors. theta energy: -160.556 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: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1948.599618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.599618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.209703 (E_RNA) where: Base-Base interactions energy: -1331.420 where: short stacking energy: -561.597 Base-Backbone interact. energy: -1.414 local terms energy: -626.375469 where: bonds (distance) C4'-P energy: -118.346 bonds (distance) P-C4' energy: -130.244 flat angles C4'-P-C4' energy: -145.174 flat angles P-C4'-P energy: -90.930 tors. eta vs tors. theta energy: -141.681 Dist. restrs. and SS energy: 10.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1864.033327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.033327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.678457 (E_RNA) where: Base-Base interactions energy: -1244.747 where: short stacking energy: -538.363 Base-Backbone interact. energy: -1.402 local terms energy: -626.529529 where: bonds (distance) C4'-P energy: -133.983 bonds (distance) P-C4' energy: -127.005 flat angles C4'-P-C4' energy: -147.537 flat angles P-C4'-P energy: -80.154 tors. eta vs tors. theta energy: -137.851 Dist. restrs. and SS energy: 8.645 (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: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1721.362647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.362647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.150563 (E_RNA) where: Base-Base interactions energy: -1179.872 where: short stacking energy: -446.044 Base-Backbone interact. energy: -1.190 local terms energy: -550.087926 where: bonds (distance) C4'-P energy: -120.955 bonds (distance) P-C4' energy: -128.485 flat angles C4'-P-C4' energy: -127.974 flat angles P-C4'-P energy: -78.403 tors. eta vs tors. theta energy: -94.271 Dist. restrs. and SS energy: 9.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2727.759825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.759825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.819115 (E_RNA) where: Base-Base interactions energy: -1871.639 where: short stacking energy: -780.326 Base-Backbone interact. energy: -3.079 local terms energy: -856.101298 where: bonds (distance) C4'-P energy: -158.874 bonds (distance) P-C4' energy: -165.681 flat angles C4'-P-C4' energy: -176.464 flat angles P-C4'-P energy: -127.072 tors. eta vs tors. theta energy: -228.010 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: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2705.524933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.524933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.557622 (E_RNA) where: Base-Base interactions energy: -1863.054 where: short stacking energy: -807.106 Base-Backbone interact. energy: -3.579 local terms energy: -843.924294 where: bonds (distance) C4'-P energy: -143.347 bonds (distance) P-C4' energy: -155.166 flat angles C4'-P-C4' energy: -183.214 flat angles P-C4'-P energy: -117.951 tors. eta vs tors. theta energy: -244.246 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2592.590389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.590389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.236258 (E_RNA) where: Base-Base interactions energy: -1813.823 where: short stacking energy: -750.671 Base-Backbone interact. energy: -2.557 local terms energy: -779.856462 where: bonds (distance) C4'-P energy: -143.028 bonds (distance) P-C4' energy: -154.343 flat angles C4'-P-C4' energy: -155.494 flat angles P-C4'-P energy: -110.600 tors. eta vs tors. theta energy: -216.392 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2432.380535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.380535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.848213 (E_RNA) where: Base-Base interactions energy: -1658.699 where: short stacking energy: -687.432 Base-Backbone interact. energy: -5.755 local terms energy: -778.395085 where: bonds (distance) C4'-P energy: -139.629 bonds (distance) P-C4' energy: -150.520 flat angles C4'-P-C4' energy: -172.639 flat angles P-C4'-P energy: -116.702 tors. eta vs tors. theta energy: -198.904 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2383.307534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.307534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.126879 (E_RNA) where: Base-Base interactions energy: -1636.724 where: short stacking energy: -680.578 Base-Backbone interact. energy: -1.389 local terms energy: -751.014097 where: bonds (distance) C4'-P energy: -138.201 bonds (distance) P-C4' energy: -148.183 flat angles C4'-P-C4' energy: -161.665 flat angles P-C4'-P energy: -108.484 tors. eta vs tors. theta energy: -194.480 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2147.277088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.277088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.333302 (E_RNA) where: Base-Base interactions energy: -1500.629 where: short stacking energy: -580.504 Base-Backbone interact. energy: -1.162 local terms energy: -651.542947 where: bonds (distance) C4'-P energy: -129.294 bonds (distance) P-C4' energy: -139.492 flat angles C4'-P-C4' energy: -130.754 flat angles P-C4'-P energy: -97.258 tors. eta vs tors. theta energy: -154.745 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. 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: -2057.836107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.836107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.780838 (E_RNA) where: Base-Base interactions energy: -1419.002 where: short stacking energy: -557.786 Base-Backbone interact. energy: 0.048 local terms energy: -648.827236 where: bonds (distance) C4'-P energy: -117.841 bonds (distance) P-C4' energy: -133.795 flat angles C4'-P-C4' energy: -143.864 flat angles P-C4'-P energy: -101.227 tors. eta vs tors. theta energy: -152.099 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: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1893.833563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.833563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.154732 (E_RNA) where: Base-Base interactions energy: -1303.201 where: short stacking energy: -536.837 Base-Backbone interact. energy: -1.887 local terms energy: -604.066876 where: bonds (distance) C4'-P energy: -138.502 bonds (distance) P-C4' energy: -125.681 flat angles C4'-P-C4' energy: -141.226 flat angles P-C4'-P energy: -78.618 tors. eta vs tors. theta energy: -120.041 Dist. restrs. and SS energy: 15.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1802.354865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.354865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.160285 (E_RNA) where: Base-Base interactions energy: -1228.572 where: short stacking energy: -474.378 Base-Backbone interact. energy: -0.605 local terms energy: -579.982993 where: bonds (distance) C4'-P energy: -102.531 bonds (distance) P-C4' energy: -144.833 flat angles C4'-P-C4' energy: -141.468 flat angles P-C4'-P energy: -71.046 tors. eta vs tors. theta energy: -120.105 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1699.336955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.336955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.186888 (E_RNA) where: Base-Base interactions energy: -1146.768 where: short stacking energy: -469.100 Base-Backbone interact. energy: -2.717 local terms energy: -562.701733 where: bonds (distance) C4'-P energy: -120.809 bonds (distance) P-C4' energy: -113.801 flat angles C4'-P-C4' energy: -126.328 flat angles P-C4'-P energy: -75.694 tors. eta vs tors. theta energy: -126.069 Dist. restrs. and SS energy: 12.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2761.491303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.491303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.567543 (E_RNA) where: Base-Base interactions energy: -1903.604 where: short stacking energy: -814.410 Base-Backbone interact. energy: -2.924 local terms energy: -857.039702 where: bonds (distance) C4'-P energy: -152.366 bonds (distance) P-C4' energy: -159.588 flat angles C4'-P-C4' energy: -176.953 flat angles P-C4'-P energy: -118.280 tors. eta vs tors. theta energy: -249.853 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: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2672.239831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.239831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.587442 (E_RNA) where: Base-Base interactions energy: -1827.378 where: short stacking energy: -770.193 Base-Backbone interact. energy: -2.166 local terms energy: -845.043314 where: bonds (distance) C4'-P energy: -153.385 bonds (distance) P-C4' energy: -155.984 flat angles C4'-P-C4' energy: -176.979 flat angles P-C4'-P energy: -122.659 tors. eta vs tors. theta energy: -236.036 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: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2573.025793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.025793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.686399 (E_RNA) where: Base-Base interactions energy: -1785.743 where: short stacking energy: -719.621 Base-Backbone interact. energy: -3.682 local terms energy: -791.261522 where: bonds (distance) C4'-P energy: -161.543 bonds (distance) P-C4' energy: -137.634 flat angles C4'-P-C4' energy: -173.138 flat angles P-C4'-P energy: -118.747 tors. eta vs tors. theta energy: -200.199 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2445.419474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.419474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.664697 (E_RNA) where: Base-Base interactions energy: -1709.416 where: short stacking energy: -704.399 Base-Backbone interact. energy: -0.839 local terms energy: -737.409617 where: bonds (distance) C4'-P energy: -154.471 bonds (distance) P-C4' energy: -125.020 flat angles C4'-P-C4' energy: -153.269 flat angles P-C4'-P energy: -108.924 tors. eta vs tors. theta energy: -195.727 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: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2369.460673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.460673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.185350 (E_RNA) where: Base-Base interactions energy: -1632.420 where: short stacking energy: -675.726 Base-Backbone interact. energy: 0.166 local terms energy: -746.931955 where: bonds (distance) C4'-P energy: -136.323 bonds (distance) P-C4' energy: -156.261 flat angles C4'-P-C4' energy: -156.096 flat angles P-C4'-P energy: -95.480 tors. eta vs tors. theta energy: -202.771 Dist. restrs. and SS energy: 9.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -2183.602892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.602892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.132380 (E_RNA) where: Base-Base interactions energy: -1492.280 where: short stacking energy: -617.662 Base-Backbone interact. energy: 5.181 local terms energy: -703.033121 where: bonds (distance) C4'-P energy: -142.211 bonds (distance) P-C4' energy: -137.275 flat angles C4'-P-C4' energy: -142.837 flat angles P-C4'-P energy: -98.801 tors. eta vs tors. theta energy: -181.909 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -2023.898728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.898728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.131843 (E_RNA) where: Base-Base interactions energy: -1376.619 where: short stacking energy: -571.974 Base-Backbone interact. energy: -2.948 local terms energy: -660.564806 where: bonds (distance) C4'-P energy: -127.958 bonds (distance) P-C4' energy: -160.618 flat angles C4'-P-C4' energy: -153.442 flat angles P-C4'-P energy: -73.158 tors. eta vs tors. theta energy: -145.388 Dist. restrs. and SS energy: 16.233 (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: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1924.183427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.183427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.888379 (E_RNA) where: Base-Base interactions energy: -1284.595 where: short stacking energy: -529.043 Base-Backbone interact. energy: -0.946 local terms energy: -647.347308 where: bonds (distance) C4'-P energy: -143.438 bonds (distance) P-C4' energy: -124.876 flat angles C4'-P-C4' energy: -143.537 flat angles P-C4'-P energy: -99.516 tors. eta vs tors. theta energy: -135.981 Dist. restrs. and SS energy: 8.705 (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: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1890.581731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.581731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.456240 (E_RNA) where: Base-Base interactions energy: -1310.559 where: short stacking energy: -545.064 Base-Backbone interact. energy: -1.969 local terms energy: -593.927689 where: bonds (distance) C4'-P energy: -119.150 bonds (distance) P-C4' energy: -131.459 flat angles C4'-P-C4' energy: -130.049 flat angles P-C4'-P energy: -79.559 tors. eta vs tors. theta energy: -133.710 Dist. restrs. and SS energy: 15.875 (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: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1710.320077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.320077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.993360 (E_RNA) where: Base-Base interactions energy: -1167.931 where: short stacking energy: -470.278 Base-Backbone interact. energy: -2.609 local terms energy: -556.453083 where: bonds (distance) C4'-P energy: -111.131 bonds (distance) P-C4' energy: -129.914 flat angles C4'-P-C4' energy: -124.710 flat angles P-C4'-P energy: -64.440 tors. eta vs tors. theta energy: -126.258 Dist. restrs. and SS energy: 16.673 (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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2746.673311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.673311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.629108 (E_RNA) where: Base-Base interactions energy: -1888.693 where: short stacking energy: -797.063 Base-Backbone interact. energy: -2.795 local terms energy: -857.140757 where: bonds (distance) C4'-P energy: -152.677 bonds (distance) P-C4' energy: -165.845 flat angles C4'-P-C4' energy: -174.246 flat angles P-C4'-P energy: -133.974 tors. eta vs tors. theta energy: -230.399 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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2687.140096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.140096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.266117 (E_RNA) where: Base-Base interactions energy: -1831.922 where: short stacking energy: -774.270 Base-Backbone interact. energy: -4.017 local terms energy: -853.326784 where: bonds (distance) C4'-P energy: -154.667 bonds (distance) P-C4' energy: -174.111 flat angles C4'-P-C4' energy: -164.943 flat angles P-C4'-P energy: -121.898 tors. eta vs tors. theta energy: -237.708 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2558.145468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.145468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.527959 (E_RNA) where: Base-Base interactions energy: -1810.791 where: short stacking energy: -736.210 Base-Backbone interact. energy: 1.983 local terms energy: -752.719776 where: bonds (distance) C4'-P energy: -137.373 bonds (distance) P-C4' energy: -130.140 flat angles C4'-P-C4' energy: -174.435 flat angles P-C4'-P energy: -116.623 tors. eta vs tors. theta energy: -194.149 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2430.913016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.913016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.102881 (E_RNA) where: Base-Base interactions energy: -1681.381 where: short stacking energy: -685.251 Base-Backbone interact. energy: -4.050 local terms energy: -747.671097 where: bonds (distance) C4'-P energy: -148.935 bonds (distance) P-C4' energy: -154.677 flat angles C4'-P-C4' energy: -154.893 flat angles P-C4'-P energy: -95.474 tors. eta vs tors. theta energy: -193.692 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2357.767643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.767643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.906083 (E_RNA) where: Base-Base interactions energy: -1649.924 where: short stacking energy: -683.531 Base-Backbone interact. energy: 1.621 local terms energy: -719.602484 where: bonds (distance) C4'-P energy: -119.497 bonds (distance) P-C4' energy: -142.822 flat angles C4'-P-C4' energy: -166.154 flat angles P-C4'-P energy: -85.877 tors. eta vs tors. theta energy: -205.252 Dist. restrs. and SS energy: 10.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2191.821200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.821200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.741956 (E_RNA) where: Base-Base interactions energy: -1506.062 where: short stacking energy: -617.411 Base-Backbone interact. energy: -1.068 local terms energy: -692.612002 where: bonds (distance) C4'-P energy: -144.949 bonds (distance) P-C4' energy: -124.437 flat angles C4'-P-C4' energy: -153.287 flat angles P-C4'-P energy: -106.082 tors. eta vs tors. theta energy: -163.857 Dist. restrs. and SS energy: 7.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -2029.915521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.915521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.334187 (E_RNA) where: Base-Base interactions energy: -1366.381 where: short stacking energy: -542.619 Base-Backbone interact. energy: 3.632 local terms energy: -675.585026 where: bonds (distance) C4'-P energy: -139.617 bonds (distance) P-C4' energy: -121.224 flat angles C4'-P-C4' energy: -161.095 flat angles P-C4'-P energy: -98.338 tors. eta vs tors. theta energy: -155.311 Dist. restrs. and SS energy: 8.419 (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: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1982.208549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.208549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.211515 (E_RNA) where: Base-Base interactions energy: -1368.317 where: short stacking energy: -547.482 Base-Backbone interact. energy: 2.891 local terms energy: -628.785524 where: bonds (distance) C4'-P energy: -120.191 bonds (distance) P-C4' energy: -133.288 flat angles C4'-P-C4' energy: -132.611 flat angles P-C4'-P energy: -94.642 tors. eta vs tors. theta energy: -148.053 Dist. restrs. and SS energy: 12.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1867.667215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.667215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.849734 (E_RNA) where: Base-Base interactions energy: -1268.427 where: short stacking energy: -484.879 Base-Backbone interact. energy: 1.511 local terms energy: -605.933403 where: bonds (distance) C4'-P energy: -118.386 bonds (distance) P-C4' energy: -136.562 flat angles C4'-P-C4' energy: -143.084 flat angles P-C4'-P energy: -77.307 tors. eta vs tors. theta energy: -130.594 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: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1772.093401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.093401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.736446 (E_RNA) where: Base-Base interactions energy: -1246.119 where: short stacking energy: -494.862 Base-Backbone interact. energy: 2.742 local terms energy: -543.359521 where: bonds (distance) C4'-P energy: -107.002 bonds (distance) P-C4' energy: -115.380 flat angles C4'-P-C4' energy: -120.724 flat angles P-C4'-P energy: -76.836 tors. eta vs tors. theta energy: -123.417 Dist. restrs. and SS energy: 14.643 (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: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2740.636394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.636394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.282037 (E_RNA) where: Base-Base interactions energy: -1884.543 where: short stacking energy: -819.713 Base-Backbone interact. energy: -0.514 local terms energy: -857.225047 where: bonds (distance) C4'-P energy: -161.254 bonds (distance) P-C4' energy: -163.265 flat angles C4'-P-C4' energy: -175.909 flat angles P-C4'-P energy: -123.767 tors. eta vs tors. theta energy: -233.030 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: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2672.162284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.162284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.258591 (E_RNA) where: Base-Base interactions energy: -1851.539 where: short stacking energy: -775.335 Base-Backbone interact. energy: -2.004 local terms energy: -820.716055 where: bonds (distance) C4'-P energy: -147.860 bonds (distance) P-C4' energy: -149.486 flat angles C4'-P-C4' energy: -176.702 flat angles P-C4'-P energy: -116.879 tors. eta vs tors. theta energy: -229.789 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: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2552.671396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.671396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.853073 (E_RNA) where: Base-Base interactions energy: -1769.284 where: short stacking energy: -727.935 Base-Backbone interact. energy: -3.579 local terms energy: -782.989291 where: bonds (distance) C4'-P energy: -145.418 bonds (distance) P-C4' energy: -154.234 flat angles C4'-P-C4' energy: -179.474 flat angles P-C4'-P energy: -98.560 tors. eta vs tors. theta energy: -205.304 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2442.473678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.473678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.255629 (E_RNA) where: Base-Base interactions energy: -1703.795 where: short stacking energy: -706.856 Base-Backbone interact. energy: 0.793 local terms energy: -742.253427 where: bonds (distance) C4'-P energy: -138.471 bonds (distance) P-C4' energy: -138.011 flat angles C4'-P-C4' energy: -152.242 flat angles P-C4'-P energy: -114.638 tors. eta vs tors. theta energy: -198.891 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: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2350.986387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.986387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.878949 (E_RNA) where: Base-Base interactions energy: -1619.078 where: short stacking energy: -679.220 Base-Backbone interact. energy: 0.408 local terms energy: -747.208722 where: bonds (distance) C4'-P energy: -144.636 bonds (distance) P-C4' energy: -141.089 flat angles C4'-P-C4' energy: -165.434 flat angles P-C4'-P energy: -107.195 tors. eta vs tors. theta energy: -188.856 Dist. restrs. and SS energy: 14.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2204.609572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.609572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.940097 (E_RNA) where: Base-Base interactions energy: -1489.776 where: short stacking energy: -607.435 Base-Backbone interact. energy: -0.118 local terms energy: -719.045612 where: bonds (distance) C4'-P energy: -137.638 bonds (distance) P-C4' energy: -148.640 flat angles C4'-P-C4' energy: -163.659 flat angles P-C4'-P energy: -96.560 tors. eta vs tors. theta energy: -172.548 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2152.210527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.210527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.764609 (E_RNA) where: Base-Base interactions energy: -1493.525 where: short stacking energy: -620.064 Base-Backbone interact. energy: 1.840 local terms energy: -669.079352 where: bonds (distance) C4'-P energy: -109.906 bonds (distance) P-C4' energy: -128.092 flat angles C4'-P-C4' energy: -152.776 flat angles P-C4'-P energy: -97.948 tors. eta vs tors. theta energy: -180.358 Dist. restrs. and SS energy: 8.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1958.737365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.737365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.113896 (E_RNA) where: Base-Base interactions energy: -1351.367 where: short stacking energy: -528.109 Base-Backbone interact. energy: 2.114 local terms energy: -621.860241 where: bonds (distance) C4'-P energy: -136.271 bonds (distance) P-C4' energy: -119.571 flat angles C4'-P-C4' energy: -133.910 flat angles P-C4'-P energy: -86.936 tors. eta vs tors. theta energy: -145.171 Dist. restrs. and SS energy: 12.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1847.503250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.503250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.267913 (E_RNA) where: Base-Base interactions energy: -1276.589 where: short stacking energy: -506.364 Base-Backbone interact. energy: 3.426 local terms energy: -587.104994 where: bonds (distance) C4'-P energy: -111.699 bonds (distance) P-C4' energy: -116.309 flat angles C4'-P-C4' energy: -133.299 flat angles P-C4'-P energy: -98.644 tors. eta vs tors. theta energy: -127.153 Dist. restrs. and SS energy: 12.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1742.955255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.955255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.163114 (E_RNA) where: Base-Base interactions energy: -1159.237 where: short stacking energy: -470.451 Base-Backbone interact. energy: 3.800 local terms energy: -596.726620 where: bonds (distance) C4'-P energy: -133.792 bonds (distance) P-C4' energy: -104.403 flat angles C4'-P-C4' energy: -151.065 flat angles P-C4'-P energy: -86.567 tors. eta vs tors. theta energy: -120.899 Dist. restrs. and SS energy: 9.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2772.016134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.016134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.495100 (E_RNA) where: Base-Base interactions energy: -1928.902 where: short stacking energy: -823.903 Base-Backbone interact. energy: -2.219 local terms energy: -843.375048 where: bonds (distance) C4'-P energy: -145.856 bonds (distance) P-C4' energy: -166.708 flat angles C4'-P-C4' energy: -169.849 flat angles P-C4'-P energy: -111.940 tors. eta vs tors. theta energy: -249.022 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2726.117542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.117542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.709023 (E_RNA) where: Base-Base interactions energy: -1907.962 where: short stacking energy: -816.080 Base-Backbone interact. energy: -5.908 local terms energy: -813.838593 where: bonds (distance) C4'-P energy: -145.032 bonds (distance) P-C4' energy: -139.928 flat angles C4'-P-C4' energy: -162.835 flat angles P-C4'-P energy: -124.121 tors. eta vs tors. theta energy: -241.923 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: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2575.519472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.519472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.879790 (E_RNA) where: Base-Base interactions energy: -1824.630 where: short stacking energy: -738.376 Base-Backbone interact. energy: -3.686 local terms energy: -749.564568 where: bonds (distance) C4'-P energy: -133.149 bonds (distance) P-C4' energy: -140.763 flat angles C4'-P-C4' energy: -160.113 flat angles P-C4'-P energy: -109.676 tors. eta vs tors. theta energy: -205.864 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: 246 Temperature: 1.050000 Total energy: -2437.737152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.737152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.356468 (E_RNA) where: Base-Base interactions energy: -1682.393 where: short stacking energy: -715.901 Base-Backbone interact. energy: -3.510 local terms energy: -755.453939 where: bonds (distance) C4'-P energy: -138.020 bonds (distance) P-C4' energy: -144.105 flat angles C4'-P-C4' energy: -174.354 flat angles P-C4'-P energy: -96.187 tors. eta vs tors. theta energy: -202.788 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: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2358.854350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.854350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.278706 (E_RNA) where: Base-Base interactions energy: -1602.103 where: short stacking energy: -666.287 Base-Backbone interact. energy: -4.265 local terms energy: -765.910605 where: bonds (distance) C4'-P energy: -133.462 bonds (distance) P-C4' energy: -157.364 flat angles C4'-P-C4' energy: -164.115 flat angles P-C4'-P energy: -107.323 tors. eta vs tors. theta energy: -203.647 Dist. restrs. and SS energy: 13.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -2179.728278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.728278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.360956 (E_RNA) where: Base-Base interactions energy: -1512.395 where: short stacking energy: -632.564 Base-Backbone interact. energy: -2.375 local terms energy: -672.590831 where: bonds (distance) C4'-P energy: -129.375 bonds (distance) P-C4' energy: -142.916 flat angles C4'-P-C4' energy: -146.154 flat angles P-C4'-P energy: -101.200 tors. eta vs tors. theta energy: -152.946 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -2104.022224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.022224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.564757 (E_RNA) where: Base-Base interactions energy: -1469.118 where: short stacking energy: -607.840 Base-Backbone interact. energy: 2.545 local terms energy: -644.991026 where: bonds (distance) C4'-P energy: -112.585 bonds (distance) P-C4' energy: -128.187 flat angles C4'-P-C4' energy: -154.173 flat angles P-C4'-P energy: -94.728 tors. eta vs tors. theta energy: -155.318 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1955.695204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.695204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.786249 (E_RNA) where: Base-Base interactions energy: -1346.622 where: short stacking energy: -570.032 Base-Backbone interact. energy: -1.708 local terms energy: -618.456116 where: bonds (distance) C4'-P energy: -139.371 bonds (distance) P-C4' energy: -109.837 flat angles C4'-P-C4' energy: -147.989 flat angles P-C4'-P energy: -79.298 tors. eta vs tors. theta energy: -141.962 Dist. restrs. and SS energy: 11.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1795.380687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.380687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.145924 (E_RNA) where: Base-Base interactions energy: -1255.335 where: short stacking energy: -492.415 Base-Backbone interact. energy: 0.720 local terms energy: -551.531483 where: bonds (distance) C4'-P energy: -111.062 bonds (distance) P-C4' energy: -107.689 flat angles C4'-P-C4' energy: -131.499 flat angles P-C4'-P energy: -85.778 tors. eta vs tors. theta energy: -115.504 Dist. restrs. and SS energy: 10.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1695.450854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.450854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.335833 (E_RNA) where: Base-Base interactions energy: -1173.194 where: short stacking energy: -483.333 Base-Backbone interact. energy: -1.893 local terms energy: -537.248835 where: bonds (distance) C4'-P energy: -103.962 bonds (distance) P-C4' energy: -125.474 flat angles C4'-P-C4' energy: -129.451 flat angles P-C4'-P energy: -74.276 tors. eta vs tors. theta energy: -104.085 Dist. restrs. and SS energy: 16.885 (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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2801.100694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.100694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.422128 (E_RNA) where: Base-Base interactions energy: -1920.207 where: short stacking energy: -835.684 Base-Backbone interact. energy: 0.881 local terms energy: -884.096544 where: bonds (distance) C4'-P energy: -157.355 bonds (distance) P-C4' energy: -164.193 flat angles C4'-P-C4' energy: -189.796 flat angles P-C4'-P energy: -122.998 tors. eta vs tors. theta energy: -249.754 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2727.809472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.809472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.657115 (E_RNA) where: Base-Base interactions energy: -1899.145 where: short stacking energy: -794.007 Base-Backbone interact. energy: -4.340 local terms energy: -826.171778 where: bonds (distance) C4'-P energy: -142.302 bonds (distance) P-C4' energy: -149.729 flat angles C4'-P-C4' energy: -173.839 flat angles P-C4'-P energy: -117.984 tors. eta vs tors. theta energy: -242.318 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: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2616.171661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.171661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.622425 (E_RNA) where: Base-Base interactions energy: -1819.842 where: short stacking energy: -732.590 Base-Backbone interact. energy: -4.089 local terms energy: -794.690772 where: bonds (distance) C4'-P energy: -157.240 bonds (distance) P-C4' energy: -149.555 flat angles C4'-P-C4' energy: -159.763 flat angles P-C4'-P energy: -111.433 tors. eta vs tors. theta energy: -216.702 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: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2485.887091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.887091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.619135 (E_RNA) where: Base-Base interactions energy: -1714.034 where: short stacking energy: -715.963 Base-Backbone interact. energy: -1.403 local terms energy: -773.182491 where: bonds (distance) C4'-P energy: -153.123 bonds (distance) P-C4' energy: -133.295 flat angles C4'-P-C4' energy: -174.395 flat angles P-C4'-P energy: -100.774 tors. eta vs tors. theta energy: -211.597 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: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2327.588801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.588801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.029617 (E_RNA) where: Base-Base interactions energy: -1602.500 where: short stacking energy: -664.392 Base-Backbone interact. energy: 3.636 local terms energy: -744.166352 where: bonds (distance) C4'-P energy: -141.130 bonds (distance) P-C4' energy: -157.073 flat angles C4'-P-C4' energy: -155.333 flat angles P-C4'-P energy: -98.526 tors. eta vs tors. theta energy: -192.106 Dist. restrs. and SS energy: 15.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -2133.353886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.353886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.234590 (E_RNA) where: Base-Base interactions energy: -1474.935 where: short stacking energy: -612.831 Base-Backbone interact. energy: 3.107 local terms energy: -668.407185 where: bonds (distance) C4'-P energy: -134.183 bonds (distance) P-C4' energy: -135.592 flat angles C4'-P-C4' energy: -143.367 flat angles P-C4'-P energy: -85.461 tors. eta vs tors. theta energy: -169.805 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2118.657779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.657779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.249461 (E_RNA) where: Base-Base interactions energy: -1448.763 where: short stacking energy: -611.031 Base-Backbone interact. energy: 4.268 local terms energy: -683.754312 where: bonds (distance) C4'-P energy: -151.989 bonds (distance) P-C4' energy: -124.701 flat angles C4'-P-C4' energy: -155.571 flat angles P-C4'-P energy: -92.528 tors. eta vs tors. theta energy: -158.965 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1948.785549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.785549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.346599 (E_RNA) where: Base-Base interactions energy: -1314.261 where: short stacking energy: -548.377 Base-Backbone interact. energy: 2.345 local terms energy: -650.430549 where: bonds (distance) C4'-P energy: -137.647 bonds (distance) P-C4' energy: -127.262 flat angles C4'-P-C4' energy: -159.298 flat angles P-C4'-P energy: -86.088 tors. eta vs tors. theta energy: -140.136 Dist. restrs. and SS energy: 13.561 (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: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1891.519830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.519830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.219117 (E_RNA) where: Base-Base interactions energy: -1277.486 where: short stacking energy: -517.094 Base-Backbone interact. energy: 3.453 local terms energy: -626.186303 where: bonds (distance) C4'-P energy: -140.020 bonds (distance) P-C4' energy: -137.236 flat angles C4'-P-C4' energy: -130.218 flat angles P-C4'-P energy: -77.741 tors. eta vs tors. theta energy: -140.972 Dist. restrs. and SS energy: 8.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1714.351041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.351041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.859491 (E_RNA) where: Base-Base interactions energy: -1199.409 where: short stacking energy: -503.961 Base-Backbone interact. energy: 3.411 local terms energy: -528.861202 where: bonds (distance) C4'-P energy: -122.510 bonds (distance) P-C4' energy: -95.957 flat angles C4'-P-C4' energy: -125.207 flat angles P-C4'-P energy: -62.946 tors. eta vs tors. theta energy: -122.241 Dist. restrs. and SS energy: 10.508 (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: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2778.103147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.103147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.286660 (E_RNA) where: Base-Base interactions energy: -1931.808 where: short stacking energy: -833.294 Base-Backbone interact. energy: 1.665 local terms energy: -850.142902 where: bonds (distance) C4'-P energy: -150.582 bonds (distance) P-C4' energy: -146.245 flat angles C4'-P-C4' energy: -186.307 flat angles P-C4'-P energy: -119.292 tors. eta vs tors. theta energy: -247.717 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2707.837142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.837142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.340594 (E_RNA) where: Base-Base interactions energy: -1861.445 where: short stacking energy: -806.555 Base-Backbone interact. energy: -2.485 local terms energy: -847.410419 where: bonds (distance) C4'-P energy: -150.246 bonds (distance) P-C4' energy: -157.446 flat angles C4'-P-C4' energy: -179.811 flat angles P-C4'-P energy: -120.494 tors. eta vs tors. theta energy: -239.414 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2617.029275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.029275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.103600 (E_RNA) where: Base-Base interactions energy: -1816.360 where: short stacking energy: -733.105 Base-Backbone interact. energy: -1.932 local terms energy: -802.811157 where: bonds (distance) C4'-P energy: -149.246 bonds (distance) P-C4' energy: -140.483 flat angles C4'-P-C4' energy: -172.255 flat angles P-C4'-P energy: -131.418 tors. eta vs tors. theta energy: -209.409 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2444.283647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.283647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.991043 (E_RNA) where: Base-Base interactions energy: -1690.179 where: short stacking energy: -689.493 Base-Backbone interact. energy: 3.001 local terms energy: -759.813299 where: bonds (distance) C4'-P energy: -146.671 bonds (distance) P-C4' energy: -143.478 flat angles C4'-P-C4' energy: -164.805 flat angles P-C4'-P energy: -109.973 tors. eta vs tors. theta energy: -194.886 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2377.197459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.197459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.300628 (E_RNA) where: Base-Base interactions energy: -1661.876 where: short stacking energy: -714.748 Base-Backbone interact. energy: 1.083 local terms energy: -729.507324 where: bonds (distance) C4'-P energy: -119.427 bonds (distance) P-C4' energy: -139.900 flat angles C4'-P-C4' energy: -152.901 flat angles P-C4'-P energy: -110.326 tors. eta vs tors. theta energy: -206.954 Dist. restrs. and SS energy: 13.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2194.779450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.779450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.603559 (E_RNA) where: Base-Base interactions energy: -1495.468 where: short stacking energy: -611.777 Base-Backbone interact. energy: 0.651 local terms energy: -707.786948 where: bonds (distance) C4'-P energy: -140.791 bonds (distance) P-C4' energy: -138.567 flat angles C4'-P-C4' energy: -152.431 flat angles P-C4'-P energy: -96.411 tors. eta vs tors. theta energy: -179.588 Dist. restrs. and SS energy: 7.824 (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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -2112.168530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.168530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.080152 (E_RNA) where: Base-Base interactions energy: -1442.767 where: short stacking energy: -564.062 Base-Backbone interact. energy: -3.056 local terms energy: -681.256978 where: bonds (distance) C4'-P energy: -131.426 bonds (distance) P-C4' energy: -150.227 flat angles C4'-P-C4' energy: -156.422 flat angles P-C4'-P energy: -91.486 tors. eta vs tors. theta energy: -151.697 Dist. restrs. and SS energy: 14.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -2008.838511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.838511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.839878 (E_RNA) where: Base-Base interactions energy: -1371.499 where: short stacking energy: -573.497 Base-Backbone interact. energy: -1.460 local terms energy: -644.881353 where: bonds (distance) C4'-P energy: -134.900 bonds (distance) P-C4' energy: -138.885 flat angles C4'-P-C4' energy: -120.221 flat angles P-C4'-P energy: -85.726 tors. eta vs tors. theta energy: -165.149 Dist. restrs. and SS energy: 9.001 (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: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1845.347212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.347212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.643536 (E_RNA) where: Base-Base interactions energy: -1227.996 where: short stacking energy: -522.199 Base-Backbone interact. energy: 1.566 local terms energy: -635.213626 where: bonds (distance) C4'-P energy: -127.050 bonds (distance) P-C4' energy: -116.481 flat angles C4'-P-C4' energy: -145.875 flat angles P-C4'-P energy: -99.133 tors. eta vs tors. theta energy: -146.675 Dist. restrs. and SS energy: 16.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1682.887319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.887319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.825145 (E_RNA) where: Base-Base interactions energy: -1147.335 where: short stacking energy: -462.418 Base-Backbone interact. energy: 0.210 local terms energy: -552.699759 where: bonds (distance) C4'-P energy: -124.462 bonds (distance) P-C4' energy: -121.688 flat angles C4'-P-C4' energy: -124.781 flat angles P-C4'-P energy: -72.047 tors. eta vs tors. theta energy: -109.722 Dist. restrs. and SS energy: 16.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2749.727716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.727716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.173906 (E_RNA) where: Base-Base interactions energy: -1888.662 where: short stacking energy: -785.230 Base-Backbone interact. energy: -2.866 local terms energy: -860.645809 where: bonds (distance) C4'-P energy: -148.613 bonds (distance) P-C4' energy: -163.244 flat angles C4'-P-C4' energy: -181.123 flat angles P-C4'-P energy: -127.275 tors. eta vs tors. theta energy: -240.390 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2702.560196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.560196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.559746 (E_RNA) where: Base-Base interactions energy: -1879.725 where: short stacking energy: -809.212 Base-Backbone interact. energy: -3.767 local terms energy: -821.068264 where: bonds (distance) C4'-P energy: -142.258 bonds (distance) P-C4' energy: -139.914 flat angles C4'-P-C4' energy: -163.246 flat angles P-C4'-P energy: -133.835 tors. eta vs tors. theta energy: -241.814 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2591.522168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.522168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.989512 (E_RNA) where: Base-Base interactions energy: -1828.443 where: short stacking energy: -735.019 Base-Backbone interact. energy: 1.176 local terms energy: -767.722561 where: bonds (distance) C4'-P energy: -152.323 bonds (distance) P-C4' energy: -142.929 flat angles C4'-P-C4' energy: -168.424 flat angles P-C4'-P energy: -88.295 tors. eta vs tors. theta energy: -215.751 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: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2473.880493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.880493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.876612 (E_RNA) where: Base-Base interactions energy: -1722.077 where: short stacking energy: -701.689 Base-Backbone interact. energy: 5.089 local terms energy: -759.888552 where: bonds (distance) C4'-P energy: -144.219 bonds (distance) P-C4' energy: -150.461 flat angles C4'-P-C4' energy: -164.392 flat angles P-C4'-P energy: -100.859 tors. eta vs tors. theta energy: -199.957 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2400.994673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.994673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.762232 (E_RNA) where: Base-Base interactions energy: -1653.385 where: short stacking energy: -695.733 Base-Backbone interact. energy: -3.980 local terms energy: -759.397511 where: bonds (distance) C4'-P energy: -141.262 bonds (distance) P-C4' energy: -149.761 flat angles C4'-P-C4' energy: -161.566 flat angles P-C4'-P energy: -113.326 tors. eta vs tors. theta energy: -193.484 Dist. restrs. and SS energy: 15.768 (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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -2202.797088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.797088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.038308 (E_RNA) where: Base-Base interactions energy: -1512.775 where: short stacking energy: -633.627 Base-Backbone interact. energy: -0.891 local terms energy: -694.371964 where: bonds (distance) C4'-P energy: -124.369 bonds (distance) P-C4' energy: -149.218 flat angles C4'-P-C4' energy: -155.870 flat angles P-C4'-P energy: -87.133 tors. eta vs tors. theta energy: -177.782 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -2132.915960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.915960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.669165 (E_RNA) where: Base-Base interactions energy: -1459.730 where: short stacking energy: -626.724 Base-Backbone interact. energy: 1.138 local terms energy: -680.077210 where: bonds (distance) C4'-P energy: -136.543 bonds (distance) P-C4' energy: -131.321 flat angles C4'-P-C4' energy: -145.296 flat angles P-C4'-P energy: -91.751 tors. eta vs tors. theta energy: -175.165 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -2035.752102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.752102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.506844 (E_RNA) where: Base-Base interactions energy: -1385.426 where: short stacking energy: -555.496 Base-Backbone interact. energy: -3.267 local terms energy: -652.814387 where: bonds (distance) C4'-P energy: -128.767 bonds (distance) P-C4' energy: -143.179 flat angles C4'-P-C4' energy: -139.807 flat angles P-C4'-P energy: -92.298 tors. eta vs tors. theta energy: -148.764 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: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1784.636919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.636919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.083782 (E_RNA) where: Base-Base interactions energy: -1222.558 where: short stacking energy: -497.381 Base-Backbone interact. energy: -1.441 local terms energy: -581.084703 where: bonds (distance) C4'-P energy: -145.421 bonds (distance) P-C4' energy: -123.706 flat angles C4'-P-C4' energy: -129.466 flat angles P-C4'-P energy: -66.142 tors. eta vs tors. theta energy: -116.350 Dist. restrs. and SS energy: 20.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1720.267949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.267949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.108505 (E_RNA) where: Base-Base interactions energy: -1166.924 where: short stacking energy: -488.973 Base-Backbone interact. energy: 4.275 local terms energy: -579.459738 where: bonds (distance) C4'-P energy: -144.821 bonds (distance) P-C4' energy: -124.120 flat angles C4'-P-C4' energy: -139.102 flat angles P-C4'-P energy: -65.618 tors. eta vs tors. theta energy: -105.800 Dist. restrs. and SS energy: 21.841 (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: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2724.465535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.465535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.139638 (E_RNA) where: Base-Base interactions energy: -1872.623 where: short stacking energy: -793.162 Base-Backbone interact. energy: -1.669 local terms energy: -851.848477 where: bonds (distance) C4'-P energy: -156.646 bonds (distance) P-C4' energy: -158.277 flat angles C4'-P-C4' energy: -180.582 flat angles P-C4'-P energy: -114.851 tors. eta vs tors. theta energy: -241.493 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: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2730.052910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.052910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.931059 (E_RNA) where: Base-Base interactions energy: -1880.939 where: short stacking energy: -822.151 Base-Backbone interact. energy: -1.909 local terms energy: -849.083175 where: bonds (distance) C4'-P energy: -145.741 bonds (distance) P-C4' energy: -148.104 flat angles C4'-P-C4' energy: -177.255 flat angles P-C4'-P energy: -125.609 tors. eta vs tors. theta energy: -252.374 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: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2606.892674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.892674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.407379 (E_RNA) where: Base-Base interactions energy: -1832.952 where: short stacking energy: -741.108 Base-Backbone interact. energy: 2.101 local terms energy: -779.555620 where: bonds (distance) C4'-P energy: -139.564 bonds (distance) P-C4' energy: -148.565 flat angles C4'-P-C4' energy: -173.367 flat angles P-C4'-P energy: -105.234 tors. eta vs tors. theta energy: -212.826 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2440.273377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.273377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.379048 (E_RNA) where: Base-Base interactions energy: -1695.751 where: short stacking energy: -681.204 Base-Backbone interact. energy: -5.244 local terms energy: -741.384081 where: bonds (distance) C4'-P energy: -141.220 bonds (distance) P-C4' energy: -143.636 flat angles C4'-P-C4' energy: -148.678 flat angles P-C4'-P energy: -119.081 tors. eta vs tors. theta energy: -188.769 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: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2388.597604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.597604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.459267 (E_RNA) where: Base-Base interactions energy: -1655.617 where: short stacking energy: -676.872 Base-Backbone interact. energy: -3.185 local terms energy: -745.656477 where: bonds (distance) C4'-P energy: -145.203 bonds (distance) P-C4' energy: -147.210 flat angles C4'-P-C4' energy: -155.227 flat angles P-C4'-P energy: -104.214 tors. eta vs tors. theta energy: -193.803 Dist. restrs. and SS energy: 15.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2188.241880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.241880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.547261 (E_RNA) where: Base-Base interactions energy: -1506.581 where: short stacking energy: -633.700 Base-Backbone interact. energy: -4.113 local terms energy: -685.853181 where: bonds (distance) C4'-P energy: -127.094 bonds (distance) P-C4' energy: -123.988 flat angles C4'-P-C4' energy: -151.442 flat angles P-C4'-P energy: -99.372 tors. eta vs tors. theta energy: -183.956 Dist. restrs. and SS energy: 8.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -2143.177844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.177844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.387563 (E_RNA) where: Base-Base interactions energy: -1477.717 where: short stacking energy: -605.231 Base-Backbone interact. energy: -1.971 local terms energy: -668.700427 where: bonds (distance) C4'-P energy: -126.932 bonds (distance) P-C4' energy: -124.805 flat angles C4'-P-C4' energy: -154.113 flat angles P-C4'-P energy: -95.223 tors. eta vs tors. theta energy: -167.628 Dist. restrs. and SS energy: 5.210 (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: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -2002.629388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.629388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.933377 (E_RNA) where: Base-Base interactions energy: -1399.032 where: short stacking energy: -572.732 Base-Backbone interact. energy: 0.832 local terms energy: -611.732902 where: bonds (distance) C4'-P energy: -115.765 bonds (distance) P-C4' energy: -105.851 flat angles C4'-P-C4' energy: -149.108 flat angles P-C4'-P energy: -80.945 tors. eta vs tors. theta energy: -160.064 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1791.635687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.635687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.022835 (E_RNA) where: Base-Base interactions energy: -1218.752 where: short stacking energy: -487.205 Base-Backbone interact. energy: -3.184 local terms energy: -578.087791 where: bonds (distance) C4'-P energy: -103.327 bonds (distance) P-C4' energy: -150.140 flat angles C4'-P-C4' energy: -138.593 flat angles P-C4'-P energy: -73.531 tors. eta vs tors. theta energy: -112.496 Dist. restrs. and SS energy: 8.387 (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: 250 Temperature: 1.350000 Total energy: -1742.118342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.118342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.072198 (E_RNA) where: Base-Base interactions energy: -1225.835 where: short stacking energy: -472.416 Base-Backbone interact. energy: 1.637 local terms energy: -531.873988 where: bonds (distance) C4'-P energy: -103.712 bonds (distance) P-C4' energy: -110.630 flat angles C4'-P-C4' energy: -128.921 flat angles P-C4'-P energy: -90.398 tors. eta vs tors. theta energy: -98.212 Dist. restrs. and SS energy: 13.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2783.739439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.739439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.808699 (E_RNA) where: Base-Base interactions energy: -1911.673 where: short stacking energy: -810.371 Base-Backbone interact. energy: -2.850 local terms energy: -870.286116 where: bonds (distance) C4'-P energy: -149.289 bonds (distance) P-C4' energy: -167.426 flat angles C4'-P-C4' energy: -181.976 flat angles P-C4'-P energy: -124.704 tors. eta vs tors. theta energy: -246.890 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: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2713.644332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.644332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.351319 (E_RNA) where: Base-Base interactions energy: -1867.273 where: short stacking energy: -789.274 Base-Backbone interact. energy: 7.438 local terms energy: -855.516338 where: bonds (distance) C4'-P energy: -151.987 bonds (distance) P-C4' energy: -161.820 flat angles C4'-P-C4' energy: -186.055 flat angles P-C4'-P energy: -120.118 tors. eta vs tors. theta energy: -235.536 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2600.225419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.225419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.254462 (E_RNA) where: Base-Base interactions energy: -1810.320 where: short stacking energy: -738.989 Base-Backbone interact. energy: 2.471 local terms energy: -796.405314 where: bonds (distance) C4'-P energy: -147.888 bonds (distance) P-C4' energy: -148.475 flat angles C4'-P-C4' energy: -174.880 flat angles P-C4'-P energy: -113.740 tors. eta vs tors. theta energy: -211.423 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2454.796693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.796693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.065841 (E_RNA) where: Base-Base interactions energy: -1660.409 where: short stacking energy: -714.213 Base-Backbone interact. energy: 1.050 local terms energy: -799.707299 where: bonds (distance) C4'-P energy: -136.798 bonds (distance) P-C4' energy: -159.909 flat angles C4'-P-C4' energy: -168.155 flat angles P-C4'-P energy: -124.902 tors. eta vs tors. theta energy: -209.943 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2350.828909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.828909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.780348 (E_RNA) where: Base-Base interactions energy: -1648.374 where: short stacking energy: -660.143 Base-Backbone interact. energy: -4.562 local terms energy: -710.844264 where: bonds (distance) C4'-P energy: -123.076 bonds (distance) P-C4' energy: -151.145 flat angles C4'-P-C4' energy: -155.766 flat angles P-C4'-P energy: -91.763 tors. eta vs tors. theta energy: -189.095 Dist. restrs. and SS energy: 12.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -2157.623674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.623674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.949900 (E_RNA) where: Base-Base interactions energy: -1431.416 where: short stacking energy: -584.811 Base-Backbone interact. energy: -2.710 local terms energy: -730.823562 where: bonds (distance) C4'-P energy: -136.898 bonds (distance) P-C4' energy: -152.332 flat angles C4'-P-C4' energy: -165.911 flat angles P-C4'-P energy: -98.649 tors. eta vs tors. theta energy: -177.034 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -2127.957059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.957059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.728805 (E_RNA) where: Base-Base interactions energy: -1450.835 where: short stacking energy: -584.378 Base-Backbone interact. energy: -1.877 local terms energy: -686.016919 where: bonds (distance) C4'-P energy: -143.689 bonds (distance) P-C4' energy: -138.910 flat angles C4'-P-C4' energy: -150.115 flat angles P-C4'-P energy: -99.291 tors. eta vs tors. theta energy: -154.011 Dist. restrs. and SS energy: 10.772 (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: 251 Temperature: 1.250000 Total energy: -1992.316467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.316467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.763873 (E_RNA) where: Base-Base interactions energy: -1359.265 where: short stacking energy: -573.221 Base-Backbone interact. energy: 0.009 local terms energy: -641.507319 where: bonds (distance) C4'-P energy: -127.933 bonds (distance) P-C4' energy: -130.033 flat angles C4'-P-C4' energy: -141.741 flat angles P-C4'-P energy: -90.903 tors. eta vs tors. theta energy: -150.898 Dist. restrs. and SS energy: 8.447 (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: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1735.812605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.812605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.802841 (E_RNA) where: Base-Base interactions energy: -1205.122 where: short stacking energy: -495.520 Base-Backbone interact. energy: 3.701 local terms energy: -547.381815 where: bonds (distance) C4'-P energy: -109.569 bonds (distance) P-C4' energy: -121.362 flat angles C4'-P-C4' energy: -123.027 flat angles P-C4'-P energy: -81.234 tors. eta vs tors. theta energy: -112.190 Dist. restrs. and SS energy: 12.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1761.752912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.752912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.956400 (E_RNA) where: Base-Base interactions energy: -1226.273 where: short stacking energy: -514.006 Base-Backbone interact. energy: 3.354 local terms energy: -554.037228 where: bonds (distance) C4'-P energy: -109.076 bonds (distance) P-C4' energy: -116.228 flat angles C4'-P-C4' energy: -136.176 flat angles P-C4'-P energy: -61.316 tors. eta vs tors. theta energy: -131.241 Dist. restrs. and SS energy: 15.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2774.145296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.145296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.131998 (E_RNA) where: Base-Base interactions energy: -1912.260 where: short stacking energy: -807.192 Base-Backbone interact. energy: -1.314 local terms energy: -862.557728 where: bonds (distance) C4'-P energy: -160.066 bonds (distance) P-C4' energy: -162.233 flat angles C4'-P-C4' energy: -176.048 flat angles P-C4'-P energy: -115.651 tors. eta vs tors. theta energy: -248.560 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2695.573403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.573403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.959915 (E_RNA) where: Base-Base interactions energy: -1858.278 where: short stacking energy: -777.341 Base-Backbone interact. energy: -1.975 local terms energy: -836.706743 where: bonds (distance) C4'-P energy: -146.048 bonds (distance) P-C4' energy: -153.818 flat angles C4'-P-C4' energy: -174.155 flat angles P-C4'-P energy: -128.984 tors. eta vs tors. theta energy: -233.702 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2627.489951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.489951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.179651 (E_RNA) where: Base-Base interactions energy: -1857.081 where: short stacking energy: -749.713 Base-Backbone interact. energy: -1.246 local terms energy: -771.852441 where: bonds (distance) C4'-P energy: -134.452 bonds (distance) P-C4' energy: -149.640 flat angles C4'-P-C4' energy: -159.094 flat angles P-C4'-P energy: -102.326 tors. eta vs tors. theta energy: -226.341 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2459.609553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.609553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.289209 (E_RNA) where: Base-Base interactions energy: -1710.722 where: short stacking energy: -723.024 Base-Backbone interact. energy: 0.034 local terms energy: -752.601125 where: bonds (distance) C4'-P energy: -134.627 bonds (distance) P-C4' energy: -144.194 flat angles C4'-P-C4' energy: -155.390 flat angles P-C4'-P energy: -103.003 tors. eta vs tors. theta energy: -215.387 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2378.796248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.796248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.056520 (E_RNA) where: Base-Base interactions energy: -1607.851 where: short stacking energy: -663.911 Base-Backbone interact. energy: -3.107 local terms energy: -778.098371 where: bonds (distance) C4'-P energy: -133.436 bonds (distance) P-C4' energy: -161.891 flat angles C4'-P-C4' energy: -169.196 flat angles P-C4'-P energy: -113.800 tors. eta vs tors. theta energy: -199.775 Dist. restrs. and SS energy: 10.260 (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: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2178.920997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.920997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.539237 (E_RNA) where: Base-Base interactions energy: -1486.030 where: short stacking energy: -604.457 Base-Backbone interact. energy: -3.534 local terms energy: -693.975164 where: bonds (distance) C4'-P energy: -121.452 bonds (distance) P-C4' energy: -145.813 flat angles C4'-P-C4' energy: -164.889 flat angles P-C4'-P energy: -82.560 tors. eta vs tors. theta energy: -179.261 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: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -2087.411458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.411458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.338679 (E_RNA) where: Base-Base interactions energy: -1442.324 where: short stacking energy: -600.128 Base-Backbone interact. energy: -2.000 local terms energy: -653.014187 where: bonds (distance) C4'-P energy: -114.682 bonds (distance) P-C4' energy: -130.078 flat angles C4'-P-C4' energy: -146.667 flat angles P-C4'-P energy: -85.934 tors. eta vs tors. theta energy: -175.654 Dist. restrs. and SS energy: 9.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1962.933708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.933708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.784778 (E_RNA) where: Base-Base interactions energy: -1320.781 where: short stacking energy: -538.710 Base-Backbone interact. energy: 0.524 local terms energy: -650.527001 where: bonds (distance) C4'-P energy: -122.760 bonds (distance) P-C4' energy: -151.699 flat angles C4'-P-C4' energy: -139.318 flat angles P-C4'-P energy: -85.914 tors. eta vs tors. theta energy: -150.836 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1785.815526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.815526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.381341 (E_RNA) where: Base-Base interactions energy: -1235.632 where: short stacking energy: -509.681 Base-Backbone interact. energy: 5.718 local terms energy: -566.467667 where: bonds (distance) C4'-P energy: -108.897 bonds (distance) P-C4' energy: -129.283 flat angles C4'-P-C4' energy: -115.071 flat angles P-C4'-P energy: -88.782 tors. eta vs tors. theta energy: -124.434 Dist. restrs. and SS energy: 10.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1717.501813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.501813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.142073 (E_RNA) where: Base-Base interactions energy: -1201.818 where: short stacking energy: -498.208 Base-Backbone interact. energy: 6.811 local terms energy: -538.134454 where: bonds (distance) C4'-P energy: -136.975 bonds (distance) P-C4' energy: -122.055 flat angles C4'-P-C4' energy: -105.898 flat angles P-C4'-P energy: -70.047 tors. eta vs tors. theta energy: -103.160 Dist. restrs. and SS energy: 15.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2760.154058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.154058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.646415 (E_RNA) where: Base-Base interactions energy: -1904.368 where: short stacking energy: -819.849 Base-Backbone interact. energy: -0.792 local terms energy: -857.486721 where: bonds (distance) C4'-P energy: -156.032 bonds (distance) P-C4' energy: -159.675 flat angles C4'-P-C4' energy: -177.247 flat angles P-C4'-P energy: -115.881 tors. eta vs tors. theta energy: -248.651 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: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2701.088897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.088897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.636678 (E_RNA) where: Base-Base interactions energy: -1856.094 where: short stacking energy: -791.236 Base-Backbone interact. energy: -2.370 local terms energy: -844.172845 where: bonds (distance) C4'-P energy: -137.526 bonds (distance) P-C4' energy: -167.648 flat angles C4'-P-C4' energy: -187.061 flat angles P-C4'-P energy: -114.019 tors. eta vs tors. theta energy: -237.919 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2604.761546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.761546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.109784 (E_RNA) where: Base-Base interactions energy: -1831.064 where: short stacking energy: -748.868 Base-Backbone interact. energy: -0.500 local terms energy: -776.545764 where: bonds (distance) C4'-P energy: -145.311 bonds (distance) P-C4' energy: -150.710 flat angles C4'-P-C4' energy: -153.323 flat angles P-C4'-P energy: -113.804 tors. eta vs tors. theta energy: -213.398 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2410.907018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.907018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.300574 (E_RNA) where: Base-Base interactions energy: -1656.141 where: short stacking energy: -677.363 Base-Backbone interact. energy: 1.092 local terms energy: -760.250885 where: bonds (distance) C4'-P energy: -146.649 bonds (distance) P-C4' energy: -162.245 flat angles C4'-P-C4' energy: -163.116 flat angles P-C4'-P energy: -89.946 tors. eta vs tors. theta energy: -198.295 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: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2345.358667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.358667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.601376 (E_RNA) where: Base-Base interactions energy: -1634.408 where: short stacking energy: -674.453 Base-Backbone interact. energy: 0.307 local terms energy: -722.499657 where: bonds (distance) C4'-P energy: -130.138 bonds (distance) P-C4' energy: -131.209 flat angles C4'-P-C4' energy: -165.943 flat angles P-C4'-P energy: -94.005 tors. eta vs tors. theta energy: -201.204 Dist. restrs. and SS energy: 11.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -2186.307627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.307627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.063739 (E_RNA) where: Base-Base interactions energy: -1497.561 where: short stacking energy: -615.295 Base-Backbone interact. energy: 3.094 local terms energy: -701.596417 where: bonds (distance) C4'-P energy: -120.178 bonds (distance) P-C4' energy: -141.882 flat angles C4'-P-C4' energy: -160.028 flat angles P-C4'-P energy: -98.934 tors. eta vs tors. theta energy: -180.574 Dist. restrs. and SS energy: 9.756 (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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -2136.822317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.822317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.817956 (E_RNA) where: Base-Base interactions energy: -1495.214 where: short stacking energy: -600.203 Base-Backbone interact. energy: 1.516 local terms energy: -652.119875 where: bonds (distance) C4'-P energy: -123.348 bonds (distance) P-C4' energy: -109.578 flat angles C4'-P-C4' energy: -157.046 flat angles P-C4'-P energy: -88.695 tors. eta vs tors. theta energy: -173.453 Dist. restrs. and SS energy: 8.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1984.754452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.754452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.122107 (E_RNA) where: Base-Base interactions energy: -1339.808 where: short stacking energy: -552.350 Base-Backbone interact. energy: 5.326 local terms energy: -665.640270 where: bonds (distance) C4'-P energy: -132.781 bonds (distance) P-C4' energy: -148.982 flat angles C4'-P-C4' energy: -143.659 flat angles P-C4'-P energy: -83.093 tors. eta vs tors. theta energy: -157.125 Dist. restrs. and SS energy: 15.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1810.381942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.381942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.849513 (E_RNA) where: Base-Base interactions energy: -1256.264 where: short stacking energy: -520.162 Base-Backbone interact. energy: 1.059 local terms energy: -569.645252 where: bonds (distance) C4'-P energy: -126.232 bonds (distance) P-C4' energy: -112.236 flat angles C4'-P-C4' energy: -135.270 flat angles P-C4'-P energy: -71.423 tors. eta vs tors. theta energy: -124.485 Dist. restrs. and SS energy: 14.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1728.020247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.020247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.042735 (E_RNA) where: Base-Base interactions energy: -1141.684 where: short stacking energy: -473.784 Base-Backbone interact. energy: -3.446 local terms energy: -608.912692 where: bonds (distance) C4'-P energy: -122.354 bonds (distance) P-C4' energy: -136.406 flat angles C4'-P-C4' energy: -143.536 flat angles P-C4'-P energy: -82.587 tors. eta vs tors. theta energy: -124.030 Dist. restrs. and SS energy: 26.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2756.208118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.208118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.412724 (E_RNA) where: Base-Base interactions energy: -1901.769 where: short stacking energy: -789.391 Base-Backbone interact. energy: -0.049 local terms energy: -856.594061 where: bonds (distance) C4'-P energy: -159.275 bonds (distance) P-C4' energy: -154.407 flat angles C4'-P-C4' energy: -169.601 flat angles P-C4'-P energy: -131.426 tors. eta vs tors. theta energy: -241.885 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: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2730.616055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.616055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.958962 (E_RNA) where: Base-Base interactions energy: -1864.935 where: short stacking energy: -807.998 Base-Backbone interact. energy: -1.952 local terms energy: -865.071918 where: bonds (distance) C4'-P energy: -156.107 bonds (distance) P-C4' energy: -159.158 flat angles C4'-P-C4' energy: -185.721 flat angles P-C4'-P energy: -114.501 tors. eta vs tors. theta energy: -249.584 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2625.151050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.151050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.221885 (E_RNA) where: Base-Base interactions energy: -1853.055 where: short stacking energy: -741.431 Base-Backbone interact. energy: -3.474 local terms energy: -770.692499 where: bonds (distance) C4'-P energy: -151.164 bonds (distance) P-C4' energy: -141.666 flat angles C4'-P-C4' energy: -148.679 flat angles P-C4'-P energy: -126.122 tors. eta vs tors. theta energy: -203.061 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2473.267937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.267937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.583651 (E_RNA) where: Base-Base interactions energy: -1718.039 where: short stacking energy: -704.639 Base-Backbone interact. energy: 1.260 local terms energy: -757.804241 where: bonds (distance) C4'-P energy: -123.072 bonds (distance) P-C4' energy: -149.084 flat angles C4'-P-C4' energy: -167.831 flat angles P-C4'-P energy: -105.094 tors. eta vs tors. theta energy: -212.722 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2345.703126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.703126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.993174 (E_RNA) where: Base-Base interactions energy: -1626.765 where: short stacking energy: -691.476 Base-Backbone interact. energy: -0.276 local terms energy: -735.952072 where: bonds (distance) C4'-P energy: -131.667 bonds (distance) P-C4' energy: -141.600 flat angles C4'-P-C4' energy: -154.473 flat angles P-C4'-P energy: -94.645 tors. eta vs tors. theta energy: -213.567 Dist. restrs. and SS energy: 17.290 (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: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2207.072264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.072264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.841327 (E_RNA) where: Base-Base interactions energy: -1531.864 where: short stacking energy: -655.872 Base-Backbone interact. energy: -3.031 local terms energy: -677.945948 where: bonds (distance) C4'-P energy: -115.160 bonds (distance) P-C4' energy: -140.077 flat angles C4'-P-C4' energy: -148.848 flat angles P-C4'-P energy: -99.422 tors. eta vs tors. theta energy: -174.439 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2061.531875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.531875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.333870 (E_RNA) where: Base-Base interactions energy: -1431.534 where: short stacking energy: -590.478 Base-Backbone interact. energy: 0.644 local terms energy: -638.444316 where: bonds (distance) C4'-P energy: -112.718 bonds (distance) P-C4' energy: -139.930 flat angles C4'-P-C4' energy: -148.260 flat angles P-C4'-P energy: -89.802 tors. eta vs tors. theta energy: -147.735 Dist. restrs. and SS energy: 7.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1951.512234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.512234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.708344 (E_RNA) where: Base-Base interactions energy: -1343.514 where: short stacking energy: -535.635 Base-Backbone interact. energy: 2.583 local terms energy: -619.776903 where: bonds (distance) C4'-P energy: -134.309 bonds (distance) P-C4' energy: -138.788 flat angles C4'-P-C4' energy: -120.701 flat angles P-C4'-P energy: -82.169 tors. eta vs tors. theta energy: -143.809 Dist. restrs. and SS energy: 9.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1814.353872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.353872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.575896 (E_RNA) where: Base-Base interactions energy: -1227.666 where: short stacking energy: -508.225 Base-Backbone interact. energy: -3.496 local terms energy: -596.413714 where: bonds (distance) C4'-P energy: -125.541 bonds (distance) P-C4' energy: -119.318 flat angles C4'-P-C4' energy: -130.823 flat angles P-C4'-P energy: -87.546 tors. eta vs tors. theta energy: -133.186 Dist. restrs. and SS energy: 13.222 (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: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1723.289725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.289725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.669000 (E_RNA) where: Base-Base interactions energy: -1167.598 where: short stacking energy: -485.664 Base-Backbone interact. energy: -1.944 local terms energy: -567.126728 where: bonds (distance) C4'-P energy: -103.597 bonds (distance) P-C4' energy: -142.255 flat angles C4'-P-C4' energy: -139.483 flat angles P-C4'-P energy: -66.942 tors. eta vs tors. theta energy: -114.849 Dist. restrs. and SS energy: 13.379 (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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2760.030484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.030484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.683450 (E_RNA) where: Base-Base interactions energy: -1883.565 where: short stacking energy: -808.180 Base-Backbone interact. energy: -5.095 local terms energy: -874.023092 where: bonds (distance) C4'-P energy: -151.366 bonds (distance) P-C4' energy: -157.930 flat angles C4'-P-C4' energy: -180.148 flat angles P-C4'-P energy: -133.083 tors. eta vs tors. theta energy: -251.497 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: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2711.749017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.749017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.711838 (E_RNA) where: Base-Base interactions energy: -1883.832 where: short stacking energy: -807.306 Base-Backbone interact. energy: -5.944 local terms energy: -824.935962 where: bonds (distance) C4'-P energy: -137.264 bonds (distance) P-C4' energy: -171.964 flat angles C4'-P-C4' energy: -169.134 flat angles P-C4'-P energy: -107.814 tors. eta vs tors. theta energy: -238.760 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: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2595.268527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.268527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.554388 (E_RNA) where: Base-Base interactions energy: -1816.171 where: short stacking energy: -731.196 Base-Backbone interact. energy: -3.899 local terms energy: -778.484837 where: bonds (distance) C4'-P energy: -145.812 bonds (distance) P-C4' energy: -159.113 flat angles C4'-P-C4' energy: -158.712 flat angles P-C4'-P energy: -114.250 tors. eta vs tors. theta energy: -200.598 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2472.087316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.087316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.438534 (E_RNA) where: Base-Base interactions energy: -1714.147 where: short stacking energy: -707.351 Base-Backbone interact. energy: -3.958 local terms energy: -763.333191 where: bonds (distance) C4'-P energy: -139.949 bonds (distance) P-C4' energy: -151.013 flat angles C4'-P-C4' energy: -159.852 flat angles P-C4'-P energy: -96.066 tors. eta vs tors. theta energy: -216.452 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2368.440516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.440516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.020472 (E_RNA) where: Base-Base interactions energy: -1625.556 where: short stacking energy: -669.085 Base-Backbone interact. energy: -3.300 local terms energy: -745.164456 where: bonds (distance) C4'-P energy: -139.827 bonds (distance) P-C4' energy: -149.507 flat angles C4'-P-C4' energy: -164.066 flat angles P-C4'-P energy: -93.201 tors. eta vs tors. theta energy: -198.564 Dist. restrs. and SS energy: 5.580 (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: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2215.759767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.759767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.031873 (E_RNA) where: Base-Base interactions energy: -1520.288 where: short stacking energy: -634.733 Base-Backbone interact. energy: -2.845 local terms energy: -700.898657 where: bonds (distance) C4'-P energy: -150.485 bonds (distance) P-C4' energy: -137.633 flat angles C4'-P-C4' energy: -142.221 flat angles P-C4'-P energy: -88.262 tors. eta vs tors. theta energy: -182.296 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -2067.458939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.458939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.831478 (E_RNA) where: Base-Base interactions energy: -1457.695 where: short stacking energy: -607.315 Base-Backbone interact. energy: 0.062 local terms energy: -614.198859 where: bonds (distance) C4'-P energy: -93.611 bonds (distance) P-C4' energy: -113.467 flat angles C4'-P-C4' energy: -136.616 flat angles P-C4'-P energy: -89.908 tors. eta vs tors. theta energy: -180.596 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1962.148009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.148009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.595656 (E_RNA) where: Base-Base interactions energy: -1362.526 where: short stacking energy: -543.304 Base-Backbone interact. energy: -1.379 local terms energy: -603.691166 where: bonds (distance) C4'-P energy: -124.823 bonds (distance) P-C4' energy: -129.212 flat angles C4'-P-C4' energy: -141.688 flat angles P-C4'-P energy: -77.780 tors. eta vs tors. theta energy: -130.188 Dist. restrs. and SS energy: 5.448 (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: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1825.001605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.001605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.613357 (E_RNA) where: Base-Base interactions energy: -1245.535 where: short stacking energy: -523.479 Base-Backbone interact. energy: 0.192 local terms energy: -585.269987 where: bonds (distance) C4'-P energy: -83.183 bonds (distance) P-C4' energy: -131.027 flat angles C4'-P-C4' energy: -141.885 flat angles P-C4'-P energy: -83.318 tors. eta vs tors. theta energy: -145.856 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: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1767.171349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.171349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.415301 (E_RNA) where: Base-Base interactions energy: -1187.312 where: short stacking energy: -477.038 Base-Backbone interact. energy: -4.213 local terms energy: -586.889544 where: bonds (distance) C4'-P energy: -121.564 bonds (distance) P-C4' energy: -132.659 flat angles C4'-P-C4' energy: -131.228 flat angles P-C4'-P energy: -83.914 tors. eta vs tors. theta energy: -117.524 Dist. restrs. and SS energy: 11.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2801.047273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.047273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.539148 (E_RNA) where: Base-Base interactions energy: -1929.162 where: short stacking energy: -809.698 Base-Backbone interact. energy: 4.591 local terms energy: -879.968209 where: bonds (distance) C4'-P energy: -155.474 bonds (distance) P-C4' energy: -169.469 flat angles C4'-P-C4' energy: -183.087 flat angles P-C4'-P energy: -123.236 tors. eta vs tors. theta energy: -248.703 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2712.852584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.852584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.343336 (E_RNA) where: Base-Base interactions energy: -1848.342 where: short stacking energy: -781.450 Base-Backbone interact. energy: -1.262 local terms energy: -864.739900 where: bonds (distance) C4'-P energy: -164.822 bonds (distance) P-C4' energy: -146.643 flat angles C4'-P-C4' energy: -187.219 flat angles P-C4'-P energy: -131.483 tors. eta vs tors. theta energy: -234.574 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: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2618.196107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.196107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.318332 (E_RNA) where: Base-Base interactions energy: -1824.788 where: short stacking energy: -720.456 Base-Backbone interact. energy: -3.001 local terms energy: -794.529336 where: bonds (distance) C4'-P energy: -151.873 bonds (distance) P-C4' energy: -151.355 flat angles C4'-P-C4' energy: -171.546 flat angles P-C4'-P energy: -114.083 tors. eta vs tors. theta energy: -205.673 Dist. restrs. and SS energy: 4.122 (S_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: 256 Temperature: 1.050000 Total energy: -2454.362203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.362203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.667402 (E_RNA) where: Base-Base interactions energy: -1696.475 where: short stacking energy: -682.299 Base-Backbone interact. energy: -1.440 local terms energy: -770.752707 where: bonds (distance) C4'-P energy: -140.332 bonds (distance) P-C4' energy: -138.839 flat angles C4'-P-C4' energy: -173.222 flat angles P-C4'-P energy: -112.273 tors. eta vs tors. theta energy: -206.087 Dist. restrs. and SS energy: 14.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2386.923174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.923174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.030420 (E_RNA) where: Base-Base interactions energy: -1633.117 where: short stacking energy: -665.649 Base-Backbone interact. energy: -0.181 local terms energy: -755.732237 where: bonds (distance) C4'-P energy: -138.118 bonds (distance) P-C4' energy: -137.876 flat angles C4'-P-C4' energy: -158.604 flat angles P-C4'-P energy: -117.541 tors. eta vs tors. theta energy: -203.593 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: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2157.487013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.487013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.185788 (E_RNA) where: Base-Base interactions energy: -1467.993 where: short stacking energy: -613.623 Base-Backbone interact. energy: 1.294 local terms energy: -698.486463 where: bonds (distance) C4'-P energy: -148.565 bonds (distance) P-C4' energy: -149.943 flat angles C4'-P-C4' energy: -145.966 flat angles P-C4'-P energy: -92.248 tors. eta vs tors. theta energy: -161.764 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2075.321944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.321944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.456222 (E_RNA) where: Base-Base interactions energy: -1427.148 where: short stacking energy: -594.167 Base-Backbone interact. energy: 3.244 local terms energy: -656.552499 where: bonds (distance) C4'-P energy: -145.184 bonds (distance) P-C4' energy: -144.281 flat angles C4'-P-C4' energy: -126.878 flat angles P-C4'-P energy: -93.149 tors. eta vs tors. theta energy: -147.060 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1940.954984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.954984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.526689 (E_RNA) where: Base-Base interactions energy: -1325.143 where: short stacking energy: -557.284 Base-Backbone interact. energy: -1.247 local terms energy: -622.136822 where: bonds (distance) C4'-P energy: -121.684 bonds (distance) P-C4' energy: -133.192 flat angles C4'-P-C4' energy: -136.505 flat angles P-C4'-P energy: -67.422 tors. eta vs tors. theta energy: -163.333 Dist. restrs. and SS energy: 7.572 (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: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1894.214466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.214466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.204821 (E_RNA) where: Base-Base interactions energy: -1286.146 where: short stacking energy: -520.666 Base-Backbone interact. energy: -0.518 local terms energy: -611.540838 where: bonds (distance) C4'-P energy: -123.755 bonds (distance) P-C4' energy: -125.112 flat angles C4'-P-C4' energy: -147.190 flat angles P-C4'-P energy: -79.959 tors. eta vs tors. theta energy: -135.525 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1690.358078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.358078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.007684 (E_RNA) where: Base-Base interactions energy: -1160.363 where: short stacking energy: -475.908 Base-Backbone interact. energy: -1.902 local terms energy: -553.743316 where: bonds (distance) C4'-P energy: -121.990 bonds (distance) P-C4' energy: -122.509 flat angles C4'-P-C4' energy: -116.291 flat angles P-C4'-P energy: -73.663 tors. eta vs tors. theta energy: -119.291 Dist. restrs. and SS energy: 25.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2789.027195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.027195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.622025 (E_RNA) where: Base-Base interactions energy: -1952.488 where: short stacking energy: -824.120 Base-Backbone interact. energy: -1.282 local terms energy: -836.852145 where: bonds (distance) C4'-P energy: -144.497 bonds (distance) P-C4' energy: -148.331 flat angles C4'-P-C4' energy: -174.438 flat angles P-C4'-P energy: -119.673 tors. eta vs tors. theta energy: -249.912 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: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2656.022938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.022938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.359939 (E_RNA) where: Base-Base interactions energy: -1875.348 where: short stacking energy: -743.797 Base-Backbone interact. energy: -6.464 local terms energy: -776.548406 where: bonds (distance) C4'-P energy: -149.234 bonds (distance) P-C4' energy: -152.437 flat angles C4'-P-C4' energy: -163.654 flat angles P-C4'-P energy: -104.079 tors. eta vs tors. theta energy: -207.145 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: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2617.970973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.970973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.838992 (E_RNA) where: Base-Base interactions energy: -1810.762 where: short stacking energy: -760.799 Base-Backbone interact. energy: -1.875 local terms energy: -806.202688 where: bonds (distance) C4'-P energy: -137.312 bonds (distance) P-C4' energy: -150.907 flat angles C4'-P-C4' energy: -175.172 flat angles P-C4'-P energy: -110.817 tors. eta vs tors. theta energy: -231.994 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2488.147706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.147706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.572139 (E_RNA) where: Base-Base interactions energy: -1756.255 where: short stacking energy: -742.837 Base-Backbone interact. energy: -2.311 local terms energy: -741.006749 where: bonds (distance) C4'-P energy: -124.836 bonds (distance) P-C4' energy: -117.278 flat angles C4'-P-C4' energy: -171.237 flat angles P-C4'-P energy: -117.256 tors. eta vs tors. theta energy: -210.401 Dist. restrs. and SS energy: 11.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -2370.311059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.311059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.091638 (E_RNA) where: Base-Base interactions energy: -1638.763 where: short stacking energy: -659.007 Base-Backbone interact. energy: -2.965 local terms energy: -732.363566 where: bonds (distance) C4'-P energy: -136.084 bonds (distance) P-C4' energy: -144.623 flat angles C4'-P-C4' energy: -162.950 flat angles P-C4'-P energy: -96.897 tors. eta vs tors. theta energy: -191.809 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2168.324038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.324038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.819309 (E_RNA) where: Base-Base interactions energy: -1476.973 where: short stacking energy: -585.213 Base-Backbone interact. energy: -3.959 local terms energy: -692.887274 where: bonds (distance) C4'-P energy: -137.265 bonds (distance) P-C4' energy: -146.362 flat angles C4'-P-C4' energy: -152.906 flat angles P-C4'-P energy: -93.919 tors. eta vs tors. theta energy: -162.436 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -2035.944440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.944440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.648722 (E_RNA) where: Base-Base interactions energy: -1391.312 where: short stacking energy: -597.467 Base-Backbone interact. energy: -0.348 local terms energy: -654.988212 where: bonds (distance) C4'-P energy: -131.356 bonds (distance) P-C4' energy: -123.872 flat angles C4'-P-C4' energy: -155.815 flat angles P-C4'-P energy: -71.793 tors. eta vs tors. theta energy: -172.152 Dist. restrs. and SS energy: 10.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -2045.629962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.629962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.061757 (E_RNA) where: Base-Base interactions energy: -1434.783 where: short stacking energy: -587.746 Base-Backbone interact. energy: 1.280 local terms energy: -621.557996 where: bonds (distance) C4'-P energy: -115.989 bonds (distance) P-C4' energy: -116.481 flat angles C4'-P-C4' energy: -148.347 flat angles P-C4'-P energy: -74.467 tors. eta vs tors. theta energy: -166.274 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1822.473947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.473947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.767698 (E_RNA) where: Base-Base interactions energy: -1259.490 where: short stacking energy: -528.155 Base-Backbone interact. energy: -2.436 local terms energy: -579.842222 where: bonds (distance) C4'-P energy: -104.242 bonds (distance) P-C4' energy: -114.720 flat angles C4'-P-C4' energy: -126.470 flat angles P-C4'-P energy: -91.493 tors. eta vs tors. theta energy: -142.916 Dist. restrs. and SS energy: 19.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1691.287876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.287876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.425471 (E_RNA) where: Base-Base interactions energy: -1188.222 where: short stacking energy: -476.782 Base-Backbone interact. energy: 6.790 local terms energy: -520.994315 where: bonds (distance) C4'-P energy: -110.323 bonds (distance) P-C4' energy: -127.227 flat angles C4'-P-C4' energy: -121.392 flat angles P-C4'-P energy: -63.846 tors. eta vs tors. theta energy: -98.207 Dist. restrs. and SS energy: 11.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2806.778052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.778052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.961627 (E_RNA) where: Base-Base interactions energy: -1906.971 where: short stacking energy: -813.093 Base-Backbone interact. energy: -0.718 local terms energy: -900.272640 where: bonds (distance) C4'-P energy: -157.917 bonds (distance) P-C4' energy: -151.744 flat angles C4'-P-C4' energy: -198.815 flat angles P-C4'-P energy: -144.874 tors. eta vs tors. theta energy: -246.922 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: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2693.834960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.834960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.146767 (E_RNA) where: Base-Base interactions energy: -1905.199 where: short stacking energy: -773.158 Base-Backbone interact. energy: 2.318 local terms energy: -793.265676 where: bonds (distance) C4'-P energy: -135.567 bonds (distance) P-C4' energy: -169.164 flat angles C4'-P-C4' energy: -155.795 flat angles P-C4'-P energy: -112.041 tors. eta vs tors. theta energy: -220.698 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2589.829645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.829645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.891476 (E_RNA) where: Base-Base interactions energy: -1789.035 where: short stacking energy: -722.274 Base-Backbone interact. energy: -3.353 local terms energy: -802.503539 where: bonds (distance) C4'-P energy: -140.526 bonds (distance) P-C4' energy: -153.794 flat angles C4'-P-C4' energy: -168.583 flat angles P-C4'-P energy: -106.398 tors. eta vs tors. theta energy: -233.203 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2491.319111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.319111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.238549 (E_RNA) where: Base-Base interactions energy: -1711.757 where: short stacking energy: -750.195 Base-Backbone interact. energy: 2.639 local terms energy: -787.120725 where: bonds (distance) C4'-P energy: -145.543 bonds (distance) P-C4' energy: -136.753 flat angles C4'-P-C4' energy: -162.761 flat angles P-C4'-P energy: -107.791 tors. eta vs tors. theta energy: -234.272 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2386.226207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.226207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.443504 (E_RNA) where: Base-Base interactions energy: -1681.601 where: short stacking energy: -698.186 Base-Backbone interact. energy: 3.575 local terms energy: -710.418263 where: bonds (distance) C4'-P energy: -118.442 bonds (distance) P-C4' energy: -142.644 flat angles C4'-P-C4' energy: -156.297 flat angles P-C4'-P energy: -98.655 tors. eta vs tors. theta energy: -194.379 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: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -2244.770521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.770521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.682339 (E_RNA) where: Base-Base interactions energy: -1548.756 where: short stacking energy: -631.465 Base-Backbone interact. energy: -1.079 local terms energy: -698.847181 where: bonds (distance) C4'-P energy: -129.375 bonds (distance) P-C4' energy: -131.533 flat angles C4'-P-C4' energy: -155.603 flat angles P-C4'-P energy: -84.292 tors. eta vs tors. theta energy: -198.045 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -2099.392911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.392911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.666501 (E_RNA) where: Base-Base interactions energy: -1453.087 where: short stacking energy: -585.696 Base-Backbone interact. energy: 3.553 local terms energy: -661.133214 where: bonds (distance) C4'-P energy: -127.997 bonds (distance) P-C4' energy: -134.613 flat angles C4'-P-C4' energy: -146.521 flat angles P-C4'-P energy: -78.163 tors. eta vs tors. theta energy: -173.839 Dist. restrs. and SS energy: 11.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1973.842155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.842155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.176393 (E_RNA) where: Base-Base interactions energy: -1328.894 where: short stacking energy: -568.125 Base-Backbone interact. energy: 4.937 local terms energy: -657.219267 where: bonds (distance) C4'-P energy: -122.063 bonds (distance) P-C4' energy: -143.547 flat angles C4'-P-C4' energy: -141.279 flat angles P-C4'-P energy: -91.329 tors. eta vs tors. theta energy: -159.001 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1893.526768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.526768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.547497 (E_RNA) where: Base-Base interactions energy: -1340.960 where: short stacking energy: -543.548 Base-Backbone interact. energy: -0.112 local terms energy: -569.475273 where: bonds (distance) C4'-P energy: -88.353 bonds (distance) P-C4' energy: -122.426 flat angles C4'-P-C4' energy: -138.497 flat angles P-C4'-P energy: -86.936 tors. eta vs tors. theta energy: -133.264 Dist. restrs. and SS energy: 17.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1768.915712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.915712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.327140 (E_RNA) where: Base-Base interactions energy: -1224.710 where: short stacking energy: -505.872 Base-Backbone interact. energy: -2.299 local terms energy: -555.318549 where: bonds (distance) C4'-P energy: -111.219 bonds (distance) P-C4' energy: -137.443 flat angles C4'-P-C4' energy: -119.213 flat angles P-C4'-P energy: -50.253 tors. eta vs tors. theta energy: -137.190 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2810.768281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.768281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.426922 (E_RNA) where: Base-Base interactions energy: -1941.349 where: short stacking energy: -838.302 Base-Backbone interact. energy: -3.423 local terms energy: -867.654819 where: bonds (distance) C4'-P energy: -143.872 bonds (distance) P-C4' energy: -152.925 flat angles C4'-P-C4' energy: -183.077 flat angles P-C4'-P energy: -122.540 tors. eta vs tors. theta energy: -265.240 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: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2636.099536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.099536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.635273 (E_RNA) where: Base-Base interactions energy: -1829.078 where: short stacking energy: -712.382 Base-Backbone interact. energy: -1.992 local terms energy: -807.565569 where: bonds (distance) C4'-P energy: -145.260 bonds (distance) P-C4' energy: -153.896 flat angles C4'-P-C4' energy: -174.467 flat angles P-C4'-P energy: -126.840 tors. eta vs tors. theta energy: -207.102 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2578.672587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.672587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.261769 (E_RNA) where: Base-Base interactions energy: -1783.095 where: short stacking energy: -760.129 Base-Backbone interact. energy: -1.367 local terms energy: -806.799587 where: bonds (distance) C4'-P energy: -158.751 bonds (distance) P-C4' energy: -146.150 flat angles C4'-P-C4' energy: -168.054 flat angles P-C4'-P energy: -108.732 tors. eta vs tors. theta energy: -225.111 Dist. restrs. and SS energy: 12.589 (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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2461.793088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.793088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.702112 (E_RNA) where: Base-Base interactions energy: -1709.780 where: short stacking energy: -717.739 Base-Backbone interact. energy: 1.271 local terms energy: -755.193733 where: bonds (distance) C4'-P energy: -135.616 bonds (distance) P-C4' energy: -151.156 flat angles C4'-P-C4' energy: -155.212 flat angles P-C4'-P energy: -101.983 tors. eta vs tors. theta energy: -211.226 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: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2350.741950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.741950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.198129 (E_RNA) where: Base-Base interactions energy: -1646.278 where: short stacking energy: -674.964 Base-Backbone interact. energy: -0.207 local terms energy: -707.713397 where: bonds (distance) C4'-P energy: -132.357 bonds (distance) P-C4' energy: -133.578 flat angles C4'-P-C4' energy: -161.969 flat angles P-C4'-P energy: -102.982 tors. eta vs tors. theta energy: -176.826 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2211.540556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.540556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.959338 (E_RNA) where: Base-Base interactions energy: -1545.565 where: short stacking energy: -630.394 Base-Backbone interact. energy: 5.853 local terms energy: -679.247205 where: bonds (distance) C4'-P energy: -113.208 bonds (distance) P-C4' energy: -146.732 flat angles C4'-P-C4' energy: -144.696 flat angles P-C4'-P energy: -102.623 tors. eta vs tors. theta energy: -171.988 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -2102.839428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.839428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.216920 (E_RNA) where: Base-Base interactions energy: -1464.640 where: short stacking energy: -624.001 Base-Backbone interact. energy: 0.170 local terms energy: -645.747136 where: bonds (distance) C4'-P energy: -128.273 bonds (distance) P-C4' energy: -132.838 flat angles C4'-P-C4' energy: -135.370 flat angles P-C4'-P energy: -79.333 tors. eta vs tors. theta energy: -169.933 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1986.031687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.031687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.140284 (E_RNA) where: Base-Base interactions energy: -1365.992 where: short stacking energy: -567.740 Base-Backbone interact. energy: -1.311 local terms energy: -627.836930 where: bonds (distance) C4'-P energy: -117.401 bonds (distance) P-C4' energy: -127.297 flat angles C4'-P-C4' energy: -141.042 flat angles P-C4'-P energy: -76.873 tors. eta vs tors. theta energy: -165.224 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1858.580597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.580597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.106525 (E_RNA) where: Base-Base interactions energy: -1302.087 where: short stacking energy: -538.899 Base-Backbone interact. energy: -2.137 local terms energy: -561.883287 where: bonds (distance) C4'-P energy: -128.277 bonds (distance) P-C4' energy: -124.490 flat angles C4'-P-C4' energy: -109.260 flat angles P-C4'-P energy: -56.996 tors. eta vs tors. theta energy: -142.860 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1690.694421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.694421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.733452 (E_RNA) where: Base-Base interactions energy: -1131.623 where: short stacking energy: -465.492 Base-Backbone interact. energy: 5.561 local terms energy: -578.671493 where: bonds (distance) C4'-P energy: -129.671 bonds (distance) P-C4' energy: -122.213 flat angles C4'-P-C4' energy: -137.474 flat angles P-C4'-P energy: -78.115 tors. eta vs tors. theta energy: -111.198 Dist. restrs. and SS energy: 14.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2789.819594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.819594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.726844 (E_RNA) where: Base-Base interactions energy: -1943.911 where: short stacking energy: -814.358 Base-Backbone interact. energy: -0.870 local terms energy: -846.945949 where: bonds (distance) C4'-P energy: -152.584 bonds (distance) P-C4' energy: -161.639 flat angles C4'-P-C4' energy: -170.070 flat angles P-C4'-P energy: -115.896 tors. eta vs tors. theta energy: -246.756 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2646.266179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.266179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.735351 (E_RNA) where: Base-Base interactions energy: -1859.897 where: short stacking energy: -710.522 Base-Backbone interact. energy: 1.341 local terms energy: -789.179400 where: bonds (distance) C4'-P energy: -153.698 bonds (distance) P-C4' energy: -136.993 flat angles C4'-P-C4' energy: -176.741 flat angles P-C4'-P energy: -128.205 tors. eta vs tors. theta energy: -193.542 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2586.084330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.084330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.066378 (E_RNA) where: Base-Base interactions energy: -1790.072 where: short stacking energy: -783.956 Base-Backbone interact. energy: -1.662 local terms energy: -802.332706 where: bonds (distance) C4'-P energy: -136.395 bonds (distance) P-C4' energy: -146.180 flat angles C4'-P-C4' energy: -164.295 flat angles P-C4'-P energy: -118.500 tors. eta vs tors. theta energy: -236.963 Dist. restrs. and SS energy: 7.982 (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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2490.836861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.836861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.798603 (E_RNA) where: Base-Base interactions energy: -1721.196 where: short stacking energy: -751.117 Base-Backbone interact. energy: 2.460 local terms energy: -774.062190 where: bonds (distance) C4'-P energy: -126.744 bonds (distance) P-C4' energy: -137.231 flat angles C4'-P-C4' energy: -168.685 flat angles P-C4'-P energy: -119.259 tors. eta vs tors. theta energy: -222.144 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2367.685956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.685956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.816622 (E_RNA) where: Base-Base interactions energy: -1661.909 where: short stacking energy: -685.959 Base-Backbone interact. energy: -1.058 local terms energy: -707.849396 where: bonds (distance) C4'-P energy: -123.727 bonds (distance) P-C4' energy: -150.350 flat angles C4'-P-C4' energy: -158.696 flat angles P-C4'-P energy: -84.547 tors. eta vs tors. theta energy: -190.529 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -2237.529222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.529222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.737743 (E_RNA) where: Base-Base interactions energy: -1574.418 where: short stacking energy: -629.228 Base-Backbone interact. energy: -3.540 local terms energy: -668.778985 where: bonds (distance) C4'-P energy: -119.041 bonds (distance) P-C4' energy: -145.267 flat angles C4'-P-C4' energy: -144.361 flat angles P-C4'-P energy: -78.541 tors. eta vs tors. theta energy: -181.569 Dist. restrs. and SS energy: 9.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -2138.726009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.726009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.544064 (E_RNA) where: Base-Base interactions energy: -1480.043 where: short stacking energy: -612.334 Base-Backbone interact. energy: 2.295 local terms energy: -666.795310 where: bonds (distance) C4'-P energy: -145.787 bonds (distance) P-C4' energy: -101.436 flat angles C4'-P-C4' energy: -159.797 flat angles P-C4'-P energy: -89.624 tors. eta vs tors. theta energy: -170.152 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1983.845342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.845342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.335607 (E_RNA) where: Base-Base interactions energy: -1357.313 where: short stacking energy: -549.865 Base-Backbone interact. energy: -3.080 local terms energy: -630.943280 where: bonds (distance) C4'-P energy: -139.480 bonds (distance) P-C4' energy: -117.958 flat angles C4'-P-C4' energy: -151.008 flat angles P-C4'-P energy: -89.470 tors. eta vs tors. theta energy: -133.028 Dist. restrs. and SS energy: 7.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1845.758377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.758377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.703471 (E_RNA) where: Base-Base interactions energy: -1255.654 where: short stacking energy: -501.105 Base-Backbone interact. energy: 0.302 local terms energy: -597.351231 where: bonds (distance) C4'-P energy: -114.754 bonds (distance) P-C4' energy: -140.824 flat angles C4'-P-C4' energy: -141.635 flat angles P-C4'-P energy: -86.159 tors. eta vs tors. theta energy: -113.980 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1756.654867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.654867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.300070 (E_RNA) where: Base-Base interactions energy: -1213.306 where: short stacking energy: -499.385 Base-Backbone interact. energy: 3.740 local terms energy: -553.733982 where: bonds (distance) C4'-P energy: -106.679 bonds (distance) P-C4' energy: -112.760 flat angles C4'-P-C4' energy: -122.024 flat angles P-C4'-P energy: -84.452 tors. eta vs tors. theta energy: -127.821 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2777.150537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.150537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.231619 (E_RNA) where: Base-Base interactions energy: -1928.324 where: short stacking energy: -809.030 Base-Backbone interact. energy: -1.495 local terms energy: -849.412510 where: bonds (distance) C4'-P energy: -149.546 bonds (distance) P-C4' energy: -150.624 flat angles C4'-P-C4' energy: -184.790 flat angles P-C4'-P energy: -114.908 tors. eta vs tors. theta energy: -249.545 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2691.975636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.975636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.529015 (E_RNA) where: Base-Base interactions energy: -1881.761 where: short stacking energy: -774.093 Base-Backbone interact. energy: -2.076 local terms energy: -811.691738 where: bonds (distance) C4'-P energy: -159.555 bonds (distance) P-C4' energy: -151.505 flat angles C4'-P-C4' energy: -169.716 flat angles P-C4'-P energy: -118.867 tors. eta vs tors. theta energy: -212.049 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2555.658071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.658071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.756659 (E_RNA) where: Base-Base interactions energy: -1765.568 where: short stacking energy: -726.257 Base-Backbone interact. energy: -5.305 local terms energy: -792.883922 where: bonds (distance) C4'-P energy: -145.953 bonds (distance) P-C4' energy: -148.723 flat angles C4'-P-C4' energy: -169.750 flat angles P-C4'-P energy: -114.267 tors. eta vs tors. theta energy: -214.190 Dist. restrs. and SS energy: 8.099 (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: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2530.812668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.812668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.368141 (E_RNA) where: Base-Base interactions energy: -1756.952 where: short stacking energy: -758.781 Base-Backbone interact. energy: -1.088 local terms energy: -774.328043 where: bonds (distance) C4'-P energy: -135.491 bonds (distance) P-C4' energy: -140.351 flat angles C4'-P-C4' energy: -159.535 flat angles P-C4'-P energy: -110.987 tors. eta vs tors. theta energy: -227.964 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: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2398.916179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.916179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.554139 (E_RNA) where: Base-Base interactions energy: -1667.275 where: short stacking energy: -683.476 Base-Backbone interact. energy: 0.677 local terms energy: -739.956728 where: bonds (distance) C4'-P energy: -143.276 bonds (distance) P-C4' energy: -138.167 flat angles C4'-P-C4' energy: -154.078 flat angles P-C4'-P energy: -96.490 tors. eta vs tors. theta energy: -207.945 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2232.045320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.045320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.130539 (E_RNA) where: Base-Base interactions energy: -1555.696 where: short stacking energy: -634.198 Base-Backbone interact. energy: -1.323 local terms energy: -685.110718 where: bonds (distance) C4'-P energy: -109.988 bonds (distance) P-C4' energy: -133.335 flat angles C4'-P-C4' energy: -147.647 flat angles P-C4'-P energy: -113.091 tors. eta vs tors. theta energy: -181.050 Dist. restrs. and SS energy: 10.085 (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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -2087.960252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.960252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.708533 (E_RNA) where: Base-Base interactions energy: -1408.081 where: short stacking energy: -577.650 Base-Backbone interact. energy: -1.232 local terms energy: -686.395486 where: bonds (distance) C4'-P energy: -133.594 bonds (distance) P-C4' energy: -139.668 flat angles C4'-P-C4' energy: -148.542 flat angles P-C4'-P energy: -87.506 tors. eta vs tors. theta energy: -177.085 Dist. restrs. and SS energy: 7.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1926.912998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.912998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.156042 (E_RNA) where: Base-Base interactions energy: -1313.070 where: short stacking energy: -549.971 Base-Backbone interact. energy: 0.048 local terms energy: -623.133887 where: bonds (distance) C4'-P energy: -134.437 bonds (distance) P-C4' energy: -119.696 flat angles C4'-P-C4' energy: -152.379 flat angles P-C4'-P energy: -75.723 tors. eta vs tors. theta energy: -140.899 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1872.563278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.563278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.358228 (E_RNA) where: Base-Base interactions energy: -1284.747 where: short stacking energy: -509.648 Base-Backbone interact. energy: 0.048 local terms energy: -592.659164 where: bonds (distance) C4'-P energy: -107.747 bonds (distance) P-C4' energy: -125.623 flat angles C4'-P-C4' energy: -142.586 flat angles P-C4'-P energy: -74.689 tors. eta vs tors. theta energy: -142.013 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1765.947020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.947020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.618472 (E_RNA) where: Base-Base interactions energy: -1241.565 where: short stacking energy: -465.488 Base-Backbone interact. energy: 5.039 local terms energy: -540.093214 where: bonds (distance) C4'-P energy: -103.286 bonds (distance) P-C4' energy: -106.950 flat angles C4'-P-C4' energy: -118.385 flat angles P-C4'-P energy: -93.029 tors. eta vs tors. theta energy: -118.443 Dist. restrs. and SS energy: 10.671 (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: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2734.499969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.499969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.269339 (E_RNA) where: Base-Base interactions energy: -1867.207 where: short stacking energy: -803.096 Base-Backbone interact. energy: -0.144 local terms energy: -869.919062 where: bonds (distance) C4'-P energy: -144.816 bonds (distance) P-C4' energy: -169.366 flat angles C4'-P-C4' energy: -182.712 flat angles P-C4'-P energy: -126.489 tors. eta vs tors. theta energy: -246.536 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: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2670.660010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.660010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.247835 (E_RNA) where: Base-Base interactions energy: -1857.095 where: short stacking energy: -753.543 Base-Backbone interact. energy: -1.302 local terms energy: -813.851048 where: bonds (distance) C4'-P energy: -164.728 bonds (distance) P-C4' energy: -147.188 flat angles C4'-P-C4' energy: -179.796 flat angles P-C4'-P energy: -111.701 tors. eta vs tors. theta energy: -210.438 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: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2548.327440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.327440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.602791 (E_RNA) where: Base-Base interactions energy: -1757.336 where: short stacking energy: -713.703 Base-Backbone interact. energy: 3.333 local terms energy: -802.600018 where: bonds (distance) C4'-P energy: -163.256 bonds (distance) P-C4' energy: -156.022 flat angles C4'-P-C4' energy: -170.299 flat angles P-C4'-P energy: -115.794 tors. eta vs tors. theta energy: -197.229 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2474.105247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.105247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.945773 (E_RNA) where: Base-Base interactions energy: -1699.088 where: short stacking energy: -732.099 Base-Backbone interact. energy: -1.260 local terms energy: -775.597103 where: bonds (distance) C4'-P energy: -131.353 bonds (distance) P-C4' energy: -145.090 flat angles C4'-P-C4' energy: -157.518 flat angles P-C4'-P energy: -119.059 tors. eta vs tors. theta energy: -222.578 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: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2415.750522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.750522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.249690 (E_RNA) where: Base-Base interactions energy: -1668.068 where: short stacking energy: -697.943 Base-Backbone interact. energy: -3.396 local terms energy: -748.786504 where: bonds (distance) C4'-P energy: -147.046 bonds (distance) P-C4' energy: -133.285 flat angles C4'-P-C4' energy: -162.233 flat angles P-C4'-P energy: -100.821 tors. eta vs tors. theta energy: -205.401 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2282.010109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.010109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.739988 (E_RNA) where: Base-Base interactions energy: -1568.308 where: short stacking energy: -649.278 Base-Backbone interact. energy: -1.658 local terms energy: -716.774483 where: bonds (distance) C4'-P energy: -134.514 bonds (distance) P-C4' energy: -156.530 flat angles C4'-P-C4' energy: -146.939 flat angles P-C4'-P energy: -97.693 tors. eta vs tors. theta energy: -181.098 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -2041.162011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.162011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.686873 (E_RNA) where: Base-Base interactions energy: -1429.048 where: short stacking energy: -596.829 Base-Backbone interact. energy: -1.104 local terms energy: -616.535377 where: bonds (distance) C4'-P energy: -112.893 bonds (distance) P-C4' energy: -117.333 flat angles C4'-P-C4' energy: -135.027 flat angles P-C4'-P energy: -90.242 tors. eta vs tors. theta energy: -161.041 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1978.064852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.064852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.222675 (E_RNA) where: Base-Base interactions energy: -1333.937 where: short stacking energy: -559.766 Base-Backbone interact. energy: -0.436 local terms energy: -653.849337 where: bonds (distance) C4'-P energy: -138.263 bonds (distance) P-C4' energy: -131.824 flat angles C4'-P-C4' energy: -154.805 flat angles P-C4'-P energy: -66.309 tors. eta vs tors. theta energy: -162.647 Dist. restrs. and SS energy: 10.158 (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: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1878.682584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.682584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.641850 (E_RNA) where: Base-Base interactions energy: -1299.264 where: short stacking energy: -533.217 Base-Backbone interact. energy: 6.416 local terms energy: -597.793788 where: bonds (distance) C4'-P energy: -148.254 bonds (distance) P-C4' energy: -107.852 flat angles C4'-P-C4' energy: -111.048 flat angles P-C4'-P energy: -109.137 tors. eta vs tors. theta energy: -121.504 Dist. restrs. and SS energy: 11.959 (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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1765.016662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.016662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.245216 (E_RNA) where: Base-Base interactions energy: -1224.615 where: short stacking energy: -475.457 Base-Backbone interact. energy: 0.401 local terms energy: -551.031605 where: bonds (distance) C4'-P energy: -125.327 bonds (distance) P-C4' energy: -109.313 flat angles C4'-P-C4' energy: -110.946 flat angles P-C4'-P energy: -90.835 tors. eta vs tors. theta energy: -114.611 Dist. restrs. and SS energy: 10.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2742.273514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.273514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.932310 (E_RNA) where: Base-Base interactions energy: -1912.973 where: short stacking energy: -796.938 Base-Backbone interact. energy: -1.546 local terms energy: -829.413677 where: bonds (distance) C4'-P energy: -154.341 bonds (distance) P-C4' energy: -147.693 flat angles C4'-P-C4' energy: -174.580 flat angles P-C4'-P energy: -123.083 tors. eta vs tors. theta energy: -229.716 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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2633.640637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.640637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.614266 (E_RNA) where: Base-Base interactions energy: -1827.705 where: short stacking energy: -762.502 Base-Backbone interact. energy: -4.036 local terms energy: -805.873479 where: bonds (distance) C4'-P energy: -147.870 bonds (distance) P-C4' energy: -138.891 flat angles C4'-P-C4' energy: -178.128 flat angles P-C4'-P energy: -121.592 tors. eta vs tors. theta energy: -219.392 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2592.380668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.380668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.749222 (E_RNA) where: Base-Base interactions energy: -1788.443 where: short stacking energy: -729.989 Base-Backbone interact. energy: -3.750 local terms energy: -805.556399 where: bonds (distance) C4'-P energy: -138.440 bonds (distance) P-C4' energy: -157.436 flat angles C4'-P-C4' energy: -168.749 flat angles P-C4'-P energy: -116.407 tors. eta vs tors. theta energy: -224.524 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2522.394615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.394615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.068485 (E_RNA) where: Base-Base interactions energy: -1736.901 where: short stacking energy: -728.298 Base-Backbone interact. energy: -4.282 local terms energy: -782.885647 where: bonds (distance) C4'-P energy: -143.429 bonds (distance) P-C4' energy: -146.939 flat angles C4'-P-C4' energy: -159.173 flat angles P-C4'-P energy: -99.769 tors. eta vs tors. theta energy: -233.576 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: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2379.885429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.885429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.574471 (E_RNA) where: Base-Base interactions energy: -1637.590 where: short stacking energy: -678.149 Base-Backbone interact. energy: -0.794 local terms energy: -743.190534 where: bonds (distance) C4'-P energy: -125.058 bonds (distance) P-C4' energy: -144.590 flat angles C4'-P-C4' energy: -166.577 flat angles P-C4'-P energy: -106.287 tors. eta vs tors. theta energy: -200.679 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: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2224.219397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.219397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.718245 (E_RNA) where: Base-Base interactions energy: -1552.484 where: short stacking energy: -633.891 Base-Backbone interact. energy: -1.833 local terms energy: -687.401491 where: bonds (distance) C4'-P energy: -125.965 bonds (distance) P-C4' energy: -136.941 flat angles C4'-P-C4' energy: -156.546 flat angles P-C4'-P energy: -96.039 tors. eta vs tors. theta energy: -171.911 Dist. restrs. and SS energy: 17.499 (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: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -2058.959973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.959973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.099052 (E_RNA) where: Base-Base interactions energy: -1395.138 where: short stacking energy: -569.194 Base-Backbone interact. energy: -1.207 local terms energy: -674.754875 where: bonds (distance) C4'-P energy: -146.292 bonds (distance) P-C4' energy: -131.101 flat angles C4'-P-C4' energy: -147.743 flat angles P-C4'-P energy: -88.304 tors. eta vs tors. theta energy: -161.314 Dist. restrs. and SS energy: 12.139 (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: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1908.980965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.980965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.509354 (E_RNA) where: Base-Base interactions energy: -1325.265 where: short stacking energy: -531.430 Base-Backbone interact. energy: 4.812 local terms energy: -597.056226 where: bonds (distance) C4'-P energy: -126.708 bonds (distance) P-C4' energy: -144.039 flat angles C4'-P-C4' energy: -122.823 flat angles P-C4'-P energy: -77.622 tors. eta vs tors. theta energy: -125.864 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1911.529746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.529746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.512385 (E_RNA) where: Base-Base interactions energy: -1316.221 where: short stacking energy: -556.529 Base-Backbone interact. energy: 0.670 local terms energy: -611.961490 where: bonds (distance) C4'-P energy: -111.414 bonds (distance) P-C4' energy: -124.682 flat angles C4'-P-C4' energy: -148.682 flat angles P-C4'-P energy: -68.706 tors. eta vs tors. theta energy: -158.478 Dist. restrs. and SS energy: 15.983 (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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1761.063614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.063614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.749926 (E_RNA) where: Base-Base interactions energy: -1264.112 where: short stacking energy: -490.797 Base-Backbone interact. energy: 4.941 local terms energy: -516.578478 where: bonds (distance) C4'-P energy: -96.127 bonds (distance) P-C4' energy: -135.677 flat angles C4'-P-C4' energy: -125.697 flat angles P-C4'-P energy: -66.970 tors. eta vs tors. theta energy: -92.108 Dist. restrs. and SS energy: 14.686 (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: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2770.509214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.509214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.754645 (E_RNA) where: Base-Base interactions energy: -1891.789 where: short stacking energy: -791.669 Base-Backbone interact. energy: -3.311 local terms energy: -877.654697 where: bonds (distance) C4'-P energy: -168.267 bonds (distance) P-C4' energy: -164.279 flat angles C4'-P-C4' energy: -188.468 flat angles P-C4'-P energy: -125.012 tors. eta vs tors. theta energy: -231.629 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: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2669.914983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.914983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.686651 (E_RNA) where: Base-Base interactions energy: -1836.749 where: short stacking energy: -761.723 Base-Backbone interact. energy: -2.978 local terms energy: -836.959790 where: bonds (distance) C4'-P energy: -156.550 bonds (distance) P-C4' energy: -157.480 flat angles C4'-P-C4' energy: -177.949 flat angles P-C4'-P energy: -118.758 tors. eta vs tors. theta energy: -226.222 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2579.121531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.121531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.974400 (E_RNA) where: Base-Base interactions energy: -1809.407 where: short stacking energy: -753.622 Base-Backbone interact. energy: -1.722 local terms energy: -778.845623 where: bonds (distance) C4'-P energy: -141.620 bonds (distance) P-C4' energy: -152.375 flat angles C4'-P-C4' energy: -165.734 flat angles P-C4'-P energy: -97.808 tors. eta vs tors. theta energy: -221.309 Dist. restrs. and SS energy: 10.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2466.785112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.785112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.359455 (E_RNA) where: Base-Base interactions energy: -1700.904 where: short stacking energy: -706.255 Base-Backbone interact. energy: 5.177 local terms energy: -772.633114 where: bonds (distance) C4'-P energy: -145.616 bonds (distance) P-C4' energy: -147.249 flat angles C4'-P-C4' energy: -161.661 flat angles P-C4'-P energy: -94.469 tors. eta vs tors. theta energy: -223.639 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: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -2390.839017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.839017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.664784 (E_RNA) where: Base-Base interactions energy: -1690.300 where: short stacking energy: -698.281 Base-Backbone interact. energy: 0.729 local terms energy: -704.093707 where: bonds (distance) C4'-P energy: -131.903 bonds (distance) P-C4' energy: -126.240 flat angles C4'-P-C4' energy: -151.724 flat angles P-C4'-P energy: -94.975 tors. eta vs tors. theta energy: -199.252 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: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -2216.648823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.648823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.827763 (E_RNA) where: Base-Base interactions energy: -1525.108 where: short stacking energy: -626.627 Base-Backbone interact. energy: -2.943 local terms energy: -693.776368 where: bonds (distance) C4'-P energy: -136.368 bonds (distance) P-C4' energy: -147.566 flat angles C4'-P-C4' energy: -133.195 flat angles P-C4'-P energy: -86.977 tors. eta vs tors. theta energy: -189.670 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -2064.084686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.084686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.718036 (E_RNA) where: Base-Base interactions energy: -1402.666 where: short stacking energy: -575.006 Base-Backbone interact. energy: -2.284 local terms energy: -666.767915 where: bonds (distance) C4'-P energy: -123.828 bonds (distance) P-C4' energy: -155.515 flat angles C4'-P-C4' energy: -147.673 flat angles P-C4'-P energy: -79.689 tors. eta vs tors. theta energy: -160.063 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1950.262175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.262175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.592418 (E_RNA) where: Base-Base interactions energy: -1326.403 where: short stacking energy: -549.933 Base-Backbone interact. energy: -1.492 local terms energy: -635.697009 where: bonds (distance) C4'-P energy: -119.089 bonds (distance) P-C4' energy: -146.655 flat angles C4'-P-C4' energy: -142.735 flat angles P-C4'-P energy: -74.099 tors. eta vs tors. theta energy: -153.120 Dist. restrs. and SS energy: 13.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1959.854630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.854630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.673944 (E_RNA) where: Base-Base interactions energy: -1341.582 where: short stacking energy: -551.719 Base-Backbone interact. energy: -2.001 local terms energy: -625.091486 where: bonds (distance) C4'-P energy: -106.435 bonds (distance) P-C4' energy: -115.813 flat angles C4'-P-C4' energy: -147.709 flat angles P-C4'-P energy: -100.549 tors. eta vs tors. theta energy: -154.586 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1741.678060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.678060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.494193 (E_RNA) where: Base-Base interactions energy: -1199.511 where: short stacking energy: -482.453 Base-Backbone interact. energy: 3.921 local terms energy: -563.904614 where: bonds (distance) C4'-P energy: -117.655 bonds (distance) P-C4' energy: -119.998 flat angles C4'-P-C4' energy: -138.328 flat angles P-C4'-P energy: -76.807 tors. eta vs tors. theta energy: -111.117 Dist. restrs. and SS energy: 17.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2769.119887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.119887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.396235 (E_RNA) where: Base-Base interactions energy: -1898.118 where: short stacking energy: -795.229 Base-Backbone interact. energy: -0.823 local terms energy: -872.455885 where: bonds (distance) C4'-P energy: -152.933 bonds (distance) P-C4' energy: -157.855 flat angles C4'-P-C4' energy: -185.693 flat angles P-C4'-P energy: -125.029 tors. eta vs tors. theta energy: -250.946 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: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2672.393366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.393366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.296090 (E_RNA) where: Base-Base interactions energy: -1869.292 where: short stacking energy: -764.134 Base-Backbone interact. energy: -2.249 local terms energy: -803.755273 where: bonds (distance) C4'-P energy: -133.437 bonds (distance) P-C4' energy: -161.532 flat angles C4'-P-C4' energy: -167.722 flat angles P-C4'-P energy: -120.125 tors. eta vs tors. theta energy: -220.940 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: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2546.059033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.059033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.014420 (E_RNA) where: Base-Base interactions energy: -1774.260 where: short stacking energy: -717.673 Base-Backbone interact. energy: -0.135 local terms energy: -781.619976 where: bonds (distance) C4'-P energy: -146.918 bonds (distance) P-C4' energy: -148.079 flat angles C4'-P-C4' energy: -169.400 flat angles P-C4'-P energy: -104.188 tors. eta vs tors. theta energy: -213.034 Dist. restrs. and SS energy: 9.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2465.712880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.712880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.895328 (E_RNA) where: Base-Base interactions energy: -1674.022 where: short stacking energy: -712.104 Base-Backbone interact. energy: -3.202 local terms energy: -791.670828 where: bonds (distance) C4'-P energy: -130.796 bonds (distance) P-C4' energy: -177.946 flat angles C4'-P-C4' energy: -161.342 flat angles P-C4'-P energy: -119.381 tors. eta vs tors. theta energy: -202.205 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2370.614776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.614776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.394030 (E_RNA) where: Base-Base interactions energy: -1632.577 where: short stacking energy: -664.500 Base-Backbone interact. energy: 5.672 local terms energy: -745.488889 where: bonds (distance) C4'-P energy: -140.099 bonds (distance) P-C4' energy: -144.306 flat angles C4'-P-C4' energy: -160.421 flat angles P-C4'-P energy: -106.818 tors. eta vs tors. theta energy: -193.845 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2237.534539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.534539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.622238 (E_RNA) where: Base-Base interactions energy: -1569.740 where: short stacking energy: -635.525 Base-Backbone interact. energy: -0.418 local terms energy: -674.464758 where: bonds (distance) C4'-P energy: -131.495 bonds (distance) P-C4' energy: -140.198 flat angles C4'-P-C4' energy: -146.645 flat angles P-C4'-P energy: -95.120 tors. eta vs tors. theta energy: -161.007 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -2065.837052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.837052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.647915 (E_RNA) where: Base-Base interactions energy: -1412.549 where: short stacking energy: -587.736 Base-Backbone interact. energy: -3.064 local terms energy: -663.034856 where: bonds (distance) C4'-P energy: -122.944 bonds (distance) P-C4' energy: -127.958 flat angles C4'-P-C4' energy: -161.230 flat angles P-C4'-P energy: -86.855 tors. eta vs tors. theta energy: -164.049 Dist. restrs. and SS energy: 12.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1951.996794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.996794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.879786 (E_RNA) where: Base-Base interactions energy: -1313.806 where: short stacking energy: -528.149 Base-Backbone interact. energy: 1.670 local terms energy: -647.744180 where: bonds (distance) C4'-P energy: -138.266 bonds (distance) P-C4' energy: -147.454 flat angles C4'-P-C4' energy: -149.823 flat angles P-C4'-P energy: -77.657 tors. eta vs tors. theta energy: -134.544 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1920.423674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.423674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.920689 (E_RNA) where: Base-Base interactions energy: -1292.915 where: short stacking energy: -529.744 Base-Backbone interact. energy: -1.668 local terms energy: -637.337871 where: bonds (distance) C4'-P energy: -130.671 bonds (distance) P-C4' energy: -125.286 flat angles C4'-P-C4' energy: -141.437 flat angles P-C4'-P energy: -94.419 tors. eta vs tors. theta energy: -145.524 Dist. restrs. and SS energy: 11.497 (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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1774.709095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.709095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.282620 (E_RNA) where: Base-Base interactions energy: -1217.139 where: short stacking energy: -492.379 Base-Backbone interact. energy: -0.128 local terms energy: -576.015534 where: bonds (distance) C4'-P energy: -108.285 bonds (distance) P-C4' energy: -117.203 flat angles C4'-P-C4' energy: -141.172 flat angles P-C4'-P energy: -97.434 tors. eta vs tors. theta energy: -111.922 Dist. restrs. and SS energy: 18.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2791.912486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.912486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.133043 (E_RNA) where: Base-Base interactions energy: -1905.438 where: short stacking energy: -800.777 Base-Backbone interact. energy: -3.004 local terms energy: -885.691102 where: bonds (distance) C4'-P energy: -171.425 bonds (distance) P-C4' energy: -160.790 flat angles C4'-P-C4' energy: -180.642 flat angles P-C4'-P energy: -124.669 tors. eta vs tors. theta energy: -248.165 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: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2650.351766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.351766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.685589 (E_RNA) where: Base-Base interactions energy: -1838.919 where: short stacking energy: -750.842 Base-Backbone interact. energy: -0.356 local terms energy: -813.411090 where: bonds (distance) C4'-P energy: -152.961 bonds (distance) P-C4' energy: -160.029 flat angles C4'-P-C4' energy: -161.523 flat angles P-C4'-P energy: -123.724 tors. eta vs tors. theta energy: -215.174 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: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2563.125585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.125585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.972906 (E_RNA) where: Base-Base interactions energy: -1784.746 where: short stacking energy: -728.527 Base-Backbone interact. energy: -3.479 local terms energy: -784.747810 where: bonds (distance) C4'-P energy: -137.604 bonds (distance) P-C4' energy: -140.869 flat angles C4'-P-C4' energy: -176.049 flat angles P-C4'-P energy: -114.677 tors. eta vs tors. theta energy: -215.549 Dist. restrs. and SS energy: 9.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2485.712565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.712565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.910546 (E_RNA) where: Base-Base interactions energy: -1722.554 where: short stacking energy: -709.866 Base-Backbone interact. energy: -2.589 local terms energy: -764.767164 where: bonds (distance) C4'-P energy: -127.479 bonds (distance) P-C4' energy: -151.269 flat angles C4'-P-C4' energy: -152.042 flat angles P-C4'-P energy: -119.486 tors. eta vs tors. theta energy: -214.491 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: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2362.382151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.382151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.395396 (E_RNA) where: Base-Base interactions energy: -1630.967 where: short stacking energy: -665.245 Base-Backbone interact. energy: 2.085 local terms energy: -737.513171 where: bonds (distance) C4'-P energy: -143.504 bonds (distance) P-C4' energy: -131.852 flat angles C4'-P-C4' energy: -164.616 flat angles P-C4'-P energy: -100.119 tors. eta vs tors. theta energy: -197.422 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -2199.337846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.337846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.658977 (E_RNA) where: Base-Base interactions energy: -1542.443 where: short stacking energy: -617.159 Base-Backbone interact. energy: 4.849 local terms energy: -669.064797 where: bonds (distance) C4'-P energy: -128.052 bonds (distance) P-C4' energy: -136.442 flat angles C4'-P-C4' energy: -139.506 flat angles P-C4'-P energy: -101.823 tors. eta vs tors. theta energy: -163.242 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -2121.909326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.909326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.553694 (E_RNA) where: Base-Base interactions energy: -1471.672 where: short stacking energy: -590.944 Base-Backbone interact. energy: -0.072 local terms energy: -661.810159 where: bonds (distance) C4'-P energy: -122.694 bonds (distance) P-C4' energy: -135.991 flat angles C4'-P-C4' energy: -140.879 flat angles P-C4'-P energy: -108.425 tors. eta vs tors. theta energy: -153.821 Dist. restrs. and SS energy: 11.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1867.988749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.988749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.026621 (E_RNA) where: Base-Base interactions energy: -1299.803 where: short stacking energy: -487.197 Base-Backbone interact. energy: -2.330 local terms energy: -572.893836 where: bonds (distance) C4'-P energy: -108.066 bonds (distance) P-C4' energy: -118.102 flat angles C4'-P-C4' energy: -157.194 flat angles P-C4'-P energy: -75.149 tors. eta vs tors. theta energy: -114.384 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1863.865881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.865881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.336737 (E_RNA) where: Base-Base interactions energy: -1278.000 where: short stacking energy: -525.266 Base-Backbone interact. energy: -3.780 local terms energy: -589.556322 where: bonds (distance) C4'-P energy: -104.044 bonds (distance) P-C4' energy: -129.545 flat angles C4'-P-C4' energy: -127.225 flat angles P-C4'-P energy: -95.791 tors. eta vs tors. theta energy: -132.953 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1748.889229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.889229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.366865 (E_RNA) where: Base-Base interactions energy: -1181.884 where: short stacking energy: -471.608 Base-Backbone interact. energy: 0.566 local terms energy: -586.048831 where: bonds (distance) C4'-P energy: -117.876 bonds (distance) P-C4' energy: -117.627 flat angles C4'-P-C4' energy: -126.051 flat angles P-C4'-P energy: -92.451 tors. eta vs tors. theta energy: -132.044 Dist. restrs. and SS energy: 18.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2760.415148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.415148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.812593 (E_RNA) where: Base-Base interactions energy: -1888.502 where: short stacking energy: -811.051 Base-Backbone interact. energy: -2.934 local terms energy: -871.376598 where: bonds (distance) C4'-P energy: -171.047 bonds (distance) P-C4' energy: -160.275 flat angles C4'-P-C4' energy: -181.439 flat angles P-C4'-P energy: -121.217 tors. eta vs tors. theta energy: -237.399 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2638.333908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.333908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.487056 (E_RNA) where: Base-Base interactions energy: -1821.601 where: short stacking energy: -733.701 Base-Backbone interact. energy: -6.453 local terms energy: -812.432376 where: bonds (distance) C4'-P energy: -168.725 bonds (distance) P-C4' energy: -143.034 flat angles C4'-P-C4' energy: -174.199 flat angles P-C4'-P energy: -116.837 tors. eta vs tors. theta energy: -209.637 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2564.916732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.916732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.408421 (E_RNA) where: Base-Base interactions energy: -1757.717 where: short stacking energy: -728.821 Base-Backbone interact. energy: -3.524 local terms energy: -813.166530 where: bonds (distance) C4'-P energy: -152.837 bonds (distance) P-C4' energy: -174.313 flat angles C4'-P-C4' energy: -168.586 flat angles P-C4'-P energy: -107.550 tors. eta vs tors. theta energy: -209.880 Dist. restrs. and SS energy: 9.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2417.034533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.034533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.835460 (E_RNA) where: Base-Base interactions energy: -1662.519 where: short stacking energy: -690.810 Base-Backbone interact. energy: 0.090 local terms energy: -756.406160 where: bonds (distance) C4'-P energy: -150.162 bonds (distance) P-C4' energy: -152.895 flat angles C4'-P-C4' energy: -160.520 flat angles P-C4'-P energy: -92.495 tors. eta vs tors. theta energy: -200.334 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: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2393.420378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.420378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.106459 (E_RNA) where: Base-Base interactions energy: -1658.961 where: short stacking energy: -705.675 Base-Backbone interact. energy: -1.765 local terms energy: -736.380750 where: bonds (distance) C4'-P energy: -143.936 bonds (distance) P-C4' energy: -133.806 flat angles C4'-P-C4' energy: -148.123 flat angles P-C4'-P energy: -108.405 tors. eta vs tors. theta energy: -202.111 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2150.758801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.758801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.110168 (E_RNA) where: Base-Base interactions energy: -1456.010 where: short stacking energy: -620.147 Base-Backbone interact. energy: -0.383 local terms energy: -701.717135 where: bonds (distance) C4'-P energy: -135.056 bonds (distance) P-C4' energy: -137.102 flat angles C4'-P-C4' energy: -158.105 flat angles P-C4'-P energy: -98.819 tors. eta vs tors. theta energy: -172.635 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2073.784522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.784522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.884234 (E_RNA) where: Base-Base interactions energy: -1430.790 where: short stacking energy: -599.770 Base-Backbone interact. energy: -1.634 local terms energy: -649.459749 where: bonds (distance) C4'-P energy: -120.127 bonds (distance) P-C4' energy: -118.380 flat angles C4'-P-C4' energy: -159.345 flat angles P-C4'-P energy: -97.721 tors. eta vs tors. theta energy: -153.887 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1956.808672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.808672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.497870 (E_RNA) where: Base-Base interactions energy: -1325.305 where: short stacking energy: -547.787 Base-Backbone interact. energy: 0.942 local terms energy: -643.134458 where: bonds (distance) C4'-P energy: -130.552 bonds (distance) P-C4' energy: -128.710 flat angles C4'-P-C4' energy: -153.586 flat angles P-C4'-P energy: -76.890 tors. eta vs tors. theta energy: -153.396 Dist. restrs. and SS energy: 10.689 (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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1919.375167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.375167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.914915 (E_RNA) where: Base-Base interactions energy: -1314.518 where: short stacking energy: -527.064 Base-Backbone interact. energy: -1.397 local terms energy: -611.999551 where: bonds (distance) C4'-P energy: -112.060 bonds (distance) P-C4' energy: -124.113 flat angles C4'-P-C4' energy: -137.328 flat angles P-C4'-P energy: -97.339 tors. eta vs tors. theta energy: -141.160 Dist. restrs. and SS energy: 8.540 (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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1749.531988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.531988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.764697 (E_RNA) where: Base-Base interactions energy: -1189.127 where: short stacking energy: -492.666 Base-Backbone interact. energy: -3.452 local terms energy: -572.185770 where: bonds (distance) C4'-P energy: -124.451 bonds (distance) P-C4' energy: -124.070 flat angles C4'-P-C4' energy: -119.744 flat angles P-C4'-P energy: -81.918 tors. eta vs tors. theta energy: -122.003 Dist. restrs. and SS energy: 15.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2760.523328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.523328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.048481 (E_RNA) where: Base-Base interactions energy: -1896.494 where: short stacking energy: -807.977 Base-Backbone interact. energy: 1.625 local terms energy: -868.179448 where: bonds (distance) C4'-P energy: -163.107 bonds (distance) P-C4' energy: -160.013 flat angles C4'-P-C4' energy: -184.513 flat angles P-C4'-P energy: -120.901 tors. eta vs tors. theta energy: -239.646 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2624.611799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.611799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.378707 (E_RNA) where: Base-Base interactions energy: -1824.065 where: short stacking energy: -748.829 Base-Backbone interact. energy: -5.777 local terms energy: -798.536819 where: bonds (distance) C4'-P energy: -155.109 bonds (distance) P-C4' energy: -161.311 flat angles C4'-P-C4' energy: -175.555 flat angles P-C4'-P energy: -105.760 tors. eta vs tors. theta energy: -200.801 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2625.028297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.028297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.715989 (E_RNA) where: Base-Base interactions energy: -1837.710 where: short stacking energy: -776.076 Base-Backbone interact. energy: 3.294 local terms energy: -801.300460 where: bonds (distance) C4'-P energy: -139.803 bonds (distance) P-C4' energy: -154.692 flat angles C4'-P-C4' energy: -155.524 flat angles P-C4'-P energy: -113.104 tors. eta vs tors. theta energy: -238.177 Dist. restrs. and SS energy: 10.688 (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: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2452.631461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.631461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.554564 (E_RNA) where: Base-Base interactions energy: -1722.128 where: short stacking energy: -720.122 Base-Backbone interact. energy: -0.461 local terms energy: -731.965835 where: bonds (distance) C4'-P energy: -126.895 bonds (distance) P-C4' energy: -129.813 flat angles C4'-P-C4' energy: -159.269 flat angles P-C4'-P energy: -109.228 tors. eta vs tors. theta energy: -206.760 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: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2401.909498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.909498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.217735 (E_RNA) where: Base-Base interactions energy: -1674.115 where: short stacking energy: -680.208 Base-Backbone interact. energy: 4.922 local terms energy: -736.025032 where: bonds (distance) C4'-P energy: -118.419 bonds (distance) P-C4' energy: -137.787 flat angles C4'-P-C4' energy: -164.043 flat angles P-C4'-P energy: -102.404 tors. eta vs tors. theta energy: -213.372 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: 268 Temperature: 1.150000 Total energy: -2275.825215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.825215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.967856 (E_RNA) where: Base-Base interactions energy: -1578.181 where: short stacking energy: -637.764 Base-Backbone interact. energy: 0.221 local terms energy: -704.007352 where: bonds (distance) C4'-P energy: -133.364 bonds (distance) P-C4' energy: -133.713 flat angles C4'-P-C4' energy: -163.835 flat angles P-C4'-P energy: -92.129 tors. eta vs tors. theta energy: -180.967 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2011.288981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.288981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.299358 (E_RNA) where: Base-Base interactions energy: -1352.997 where: short stacking energy: -549.917 Base-Backbone interact. energy: -1.684 local terms energy: -663.617952 where: bonds (distance) C4'-P energy: -132.327 bonds (distance) P-C4' energy: -127.546 flat angles C4'-P-C4' energy: -155.602 flat angles P-C4'-P energy: -95.764 tors. eta vs tors. theta energy: -152.379 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -2022.304662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.304662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.728429 (E_RNA) where: Base-Base interactions energy: -1413.636 where: short stacking energy: -587.366 Base-Backbone interact. energy: -1.294 local terms energy: -623.798512 where: bonds (distance) C4'-P energy: -119.936 bonds (distance) P-C4' energy: -124.637 flat angles C4'-P-C4' energy: -143.236 flat angles P-C4'-P energy: -79.304 tors. eta vs tors. theta energy: -156.686 Dist. restrs. and SS energy: 16.424 (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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1850.707658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.707658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.526351 (E_RNA) where: Base-Base interactions energy: -1299.033 where: short stacking energy: -513.406 Base-Backbone interact. energy: 0.138 local terms energy: -558.631375 where: bonds (distance) C4'-P energy: -120.843 bonds (distance) P-C4' energy: -106.243 flat angles C4'-P-C4' energy: -130.270 flat angles P-C4'-P energy: -75.912 tors. eta vs tors. theta energy: -125.365 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: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1711.693102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.693102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.798976 (E_RNA) where: Base-Base interactions energy: -1181.383 where: short stacking energy: -494.280 Base-Backbone interact. energy: 0.366 local terms energy: -541.781476 where: bonds (distance) C4'-P energy: -109.051 bonds (distance) P-C4' energy: -130.385 flat angles C4'-P-C4' energy: -128.764 flat angles P-C4'-P energy: -63.555 tors. eta vs tors. theta energy: -110.027 Dist. restrs. and SS energy: 11.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2783.112402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.112402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.001589 (E_RNA) where: Base-Base interactions energy: -1930.318 where: short stacking energy: -831.432 Base-Backbone interact. energy: -5.223 local terms energy: -849.461352 where: bonds (distance) C4'-P energy: -156.210 bonds (distance) P-C4' energy: -167.448 flat angles C4'-P-C4' energy: -173.645 flat angles P-C4'-P energy: -109.355 tors. eta vs tors. theta energy: -242.804 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: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2666.024385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.024385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.324281 (E_RNA) where: Base-Base interactions energy: -1825.516 where: short stacking energy: -751.678 Base-Backbone interact. energy: 0.687 local terms energy: -851.494411 where: bonds (distance) C4'-P energy: -153.004 bonds (distance) P-C4' energy: -162.875 flat angles C4'-P-C4' energy: -187.621 flat angles P-C4'-P energy: -119.004 tors. eta vs tors. theta energy: -228.991 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2568.422531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.422531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.741392 (E_RNA) where: Base-Base interactions energy: -1796.877 where: short stacking energy: -720.399 Base-Backbone interact. energy: -5.602 local terms energy: -770.262350 where: bonds (distance) C4'-P energy: -138.669 bonds (distance) P-C4' energy: -141.779 flat angles C4'-P-C4' energy: -167.851 flat angles P-C4'-P energy: -115.598 tors. eta vs tors. theta energy: -206.366 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: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2445.755468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.755468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.863361 (E_RNA) where: Base-Base interactions energy: -1687.539 where: short stacking energy: -704.646 Base-Backbone interact. energy: -4.140 local terms energy: -756.184441 where: bonds (distance) C4'-P energy: -120.671 bonds (distance) P-C4' energy: -163.852 flat angles C4'-P-C4' energy: -159.060 flat angles P-C4'-P energy: -103.867 tors. eta vs tors. theta energy: -208.734 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2389.998112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.998112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.565353 (E_RNA) where: Base-Base interactions energy: -1650.890 where: short stacking energy: -696.736 Base-Backbone interact. energy: -2.423 local terms energy: -740.252929 where: bonds (distance) C4'-P energy: -138.227 bonds (distance) P-C4' energy: -132.678 flat angles C4'-P-C4' energy: -172.007 flat angles P-C4'-P energy: -81.153 tors. eta vs tors. theta energy: -216.188 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2210.663779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.663779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.753622 (E_RNA) where: Base-Base interactions energy: -1570.639 where: short stacking energy: -645.777 Base-Backbone interact. energy: 1.010 local terms energy: -646.124563 where: bonds (distance) C4'-P energy: -123.316 bonds (distance) P-C4' energy: -139.932 flat angles C4'-P-C4' energy: -140.311 flat angles P-C4'-P energy: -84.574 tors. eta vs tors. theta energy: -157.992 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2108.336735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.336735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.866391 (E_RNA) where: Base-Base interactions energy: -1434.590 where: short stacking energy: -600.011 Base-Backbone interact. energy: -2.052 local terms energy: -678.224120 where: bonds (distance) C4'-P energy: -138.322 bonds (distance) P-C4' energy: -130.860 flat angles C4'-P-C4' energy: -145.719 flat angles P-C4'-P energy: -89.263 tors. eta vs tors. theta energy: -174.061 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -2019.392896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.392896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.680782 (E_RNA) where: Base-Base interactions energy: -1420.591 where: short stacking energy: -598.208 Base-Backbone interact. energy: 1.392 local terms energy: -606.481699 where: bonds (distance) C4'-P energy: -116.413 bonds (distance) P-C4' energy: -109.948 flat angles C4'-P-C4' energy: -141.578 flat angles P-C4'-P energy: -80.657 tors. eta vs tors. theta energy: -157.885 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1844.930409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.930409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.640186 (E_RNA) where: Base-Base interactions energy: -1257.534 where: short stacking energy: -530.371 Base-Backbone interact. energy: -2.224 local terms energy: -592.882732 where: bonds (distance) C4'-P energy: -137.958 bonds (distance) P-C4' energy: -120.535 flat angles C4'-P-C4' energy: -127.773 flat angles P-C4'-P energy: -76.467 tors. eta vs tors. theta energy: -130.150 Dist. restrs. and SS energy: 7.710 (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: 269 Temperature: 1.350000 Total energy: -1728.506152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.506152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.561106 (E_RNA) where: Base-Base interactions energy: -1184.240 where: short stacking energy: -485.426 Base-Backbone interact. energy: -0.189 local terms energy: -558.132351 where: bonds (distance) C4'-P energy: -116.967 bonds (distance) P-C4' energy: -137.417 flat angles C4'-P-C4' energy: -129.290 flat angles P-C4'-P energy: -61.609 tors. eta vs tors. theta energy: -112.850 Dist. restrs. and SS energy: 14.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2741.156053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.156053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.904934 (E_RNA) where: Base-Base interactions energy: -1877.679 where: short stacking energy: -792.011 Base-Backbone interact. energy: -6.099 local terms energy: -860.126287 where: bonds (distance) C4'-P energy: -153.494 bonds (distance) P-C4' energy: -154.636 flat angles C4'-P-C4' energy: -187.491 flat angles P-C4'-P energy: -131.510 tors. eta vs tors. theta energy: -232.995 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: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2666.121158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.121158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.338668 (E_RNA) where: Base-Base interactions energy: -1830.633 where: short stacking energy: -781.650 Base-Backbone interact. energy: -0.821 local terms energy: -840.884673 where: bonds (distance) C4'-P energy: -153.266 bonds (distance) P-C4' energy: -152.443 flat angles C4'-P-C4' energy: -172.135 flat angles P-C4'-P energy: -127.793 tors. eta vs tors. theta energy: -235.248 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2538.590208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.590208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.437843 (E_RNA) where: Base-Base interactions energy: -1763.670 where: short stacking energy: -727.838 Base-Backbone interact. energy: -1.504 local terms energy: -777.263301 where: bonds (distance) C4'-P energy: -145.512 bonds (distance) P-C4' energy: -150.212 flat angles C4'-P-C4' energy: -171.523 flat angles P-C4'-P energy: -104.011 tors. eta vs tors. theta energy: -206.004 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2426.834208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.834208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.071379 (E_RNA) where: Base-Base interactions energy: -1675.400 where: short stacking energy: -692.218 Base-Backbone interact. energy: 1.158 local terms energy: -753.829629 where: bonds (distance) C4'-P energy: -155.320 bonds (distance) P-C4' energy: -138.975 flat angles C4'-P-C4' energy: -161.767 flat angles P-C4'-P energy: -90.909 tors. eta vs tors. theta energy: -206.858 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: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2364.093267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.093267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.886680 (E_RNA) where: Base-Base interactions energy: -1645.272 where: short stacking energy: -667.706 Base-Backbone interact. energy: 6.102 local terms energy: -727.716599 where: bonds (distance) C4'-P energy: -151.906 bonds (distance) P-C4' energy: -133.593 flat angles C4'-P-C4' energy: -157.527 flat angles P-C4'-P energy: -92.410 tors. eta vs tors. theta energy: -192.281 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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2202.641665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.641665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.812812 (E_RNA) where: Base-Base interactions energy: -1560.311 where: short stacking energy: -626.877 Base-Backbone interact. energy: 2.463 local terms energy: -649.965049 where: bonds (distance) C4'-P energy: -111.515 bonds (distance) P-C4' energy: -129.963 flat angles C4'-P-C4' energy: -145.256 flat angles P-C4'-P energy: -87.751 tors. eta vs tors. theta energy: -175.479 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2103.160386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.160386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.581001 (E_RNA) where: Base-Base interactions energy: -1449.773 where: short stacking energy: -595.390 Base-Backbone interact. energy: 0.828 local terms energy: -662.636305 where: bonds (distance) C4'-P energy: -136.798 bonds (distance) P-C4' energy: -127.950 flat angles C4'-P-C4' energy: -144.215 flat angles P-C4'-P energy: -85.845 tors. eta vs tors. theta energy: -167.828 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -2030.975941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.975941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.005278 (E_RNA) where: Base-Base interactions energy: -1377.502 where: short stacking energy: -556.680 Base-Backbone interact. energy: 1.107 local terms energy: -669.610337 where: bonds (distance) C4'-P energy: -122.164 bonds (distance) P-C4' energy: -141.391 flat angles C4'-P-C4' energy: -158.152 flat angles P-C4'-P energy: -92.888 tors. eta vs tors. theta energy: -155.016 Dist. restrs. and SS energy: 15.029 (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: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1871.696906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.696906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.554622 (E_RNA) where: Base-Base interactions energy: -1298.711 where: short stacking energy: -533.898 Base-Backbone interact. energy: -0.053 local terms energy: -580.790882 where: bonds (distance) C4'-P energy: -115.598 bonds (distance) P-C4' energy: -104.739 flat angles C4'-P-C4' energy: -135.179 flat angles P-C4'-P energy: -84.553 tors. eta vs tors. theta energy: -140.722 Dist. restrs. and SS energy: 7.858 (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: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1785.225395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.225395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.844609 (E_RNA) where: Base-Base interactions energy: -1224.390 where: short stacking energy: -489.854 Base-Backbone interact. energy: -3.361 local terms energy: -579.093543 where: bonds (distance) C4'-P energy: -120.507 bonds (distance) P-C4' energy: -124.152 flat angles C4'-P-C4' energy: -133.201 flat angles P-C4'-P energy: -76.989 tors. eta vs tors. theta energy: -124.245 Dist. restrs. and SS energy: 21.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2810.881462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.881462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.697063 (E_RNA) where: Base-Base interactions energy: -1936.684 where: short stacking energy: -850.000 Base-Backbone interact. energy: -3.426 local terms energy: -873.587159 where: bonds (distance) C4'-P energy: -137.588 bonds (distance) P-C4' energy: -161.072 flat angles C4'-P-C4' energy: -193.080 flat angles P-C4'-P energy: -124.620 tors. eta vs tors. theta energy: -257.227 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: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2685.182136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.182136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.444007 (E_RNA) where: Base-Base interactions energy: -1867.900 where: short stacking energy: -797.740 Base-Backbone interact. energy: -0.811 local terms energy: -824.732842 where: bonds (distance) C4'-P energy: -150.175 bonds (distance) P-C4' energy: -142.660 flat angles C4'-P-C4' energy: -180.300 flat angles P-C4'-P energy: -115.494 tors. eta vs tors. theta energy: -236.104 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2551.584154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.584154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.259509 (E_RNA) where: Base-Base interactions energy: -1805.350 where: short stacking energy: -733.251 Base-Backbone interact. energy: 2.169 local terms energy: -752.078080 where: bonds (distance) C4'-P energy: -147.348 bonds (distance) P-C4' energy: -130.902 flat angles C4'-P-C4' energy: -164.767 flat angles P-C4'-P energy: -117.671 tors. eta vs tors. theta energy: -191.390 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2404.512281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.512281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.213101 (E_RNA) where: Base-Base interactions energy: -1649.177 where: short stacking energy: -694.211 Base-Backbone interact. energy: -0.636 local terms energy: -757.400197 where: bonds (distance) C4'-P energy: -142.676 bonds (distance) P-C4' energy: -152.566 flat angles C4'-P-C4' energy: -167.743 flat angles P-C4'-P energy: -109.056 tors. eta vs tors. theta energy: -185.359 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2374.192107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.192107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.416775 (E_RNA) where: Base-Base interactions energy: -1661.804 where: short stacking energy: -665.590 Base-Backbone interact. energy: -4.735 local terms energy: -714.877157 where: bonds (distance) C4'-P energy: -142.729 bonds (distance) P-C4' energy: -127.225 flat angles C4'-P-C4' energy: -150.155 flat angles P-C4'-P energy: -104.124 tors. eta vs tors. theta energy: -190.644 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -2262.406558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.406558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.036393 (E_RNA) where: Base-Base interactions energy: -1548.902 where: short stacking energy: -634.147 Base-Backbone interact. energy: -2.468 local terms energy: -719.666221 where: bonds (distance) C4'-P energy: -143.455 bonds (distance) P-C4' energy: -134.725 flat angles C4'-P-C4' energy: -159.990 flat angles P-C4'-P energy: -100.264 tors. eta vs tors. theta energy: -181.232 Dist. restrs. and SS energy: 8.630 (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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2094.745395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.745395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.519197 (E_RNA) where: Base-Base interactions energy: -1463.818 where: short stacking energy: -603.367 Base-Backbone interact. energy: -0.166 local terms energy: -636.534564 where: bonds (distance) C4'-P energy: -126.467 bonds (distance) P-C4' energy: -114.483 flat angles C4'-P-C4' energy: -141.677 flat angles P-C4'-P energy: -102.300 tors. eta vs tors. theta energy: -151.607 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -2084.502104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.502104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.188542 (E_RNA) where: Base-Base interactions energy: -1409.883 where: short stacking energy: -562.580 Base-Backbone interact. energy: 2.974 local terms energy: -685.279845 where: bonds (distance) C4'-P energy: -122.944 bonds (distance) P-C4' energy: -146.473 flat angles C4'-P-C4' energy: -149.545 flat angles P-C4'-P energy: -108.885 tors. eta vs tors. theta energy: -157.434 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1850.361360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.361360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.111354 (E_RNA) where: Base-Base interactions energy: -1255.566 where: short stacking energy: -522.120 Base-Backbone interact. energy: -3.533 local terms energy: -602.012244 where: bonds (distance) C4'-P energy: -115.704 bonds (distance) P-C4' energy: -132.339 flat angles C4'-P-C4' energy: -132.830 flat angles P-C4'-P energy: -83.684 tors. eta vs tors. theta energy: -137.454 Dist. restrs. and SS energy: 10.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1758.349035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.349035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.060437 (E_RNA) where: Base-Base interactions energy: -1201.766 where: short stacking energy: -507.337 Base-Backbone interact. energy: 0.035 local terms energy: -566.328955 where: bonds (distance) C4'-P energy: -134.042 bonds (distance) P-C4' energy: -115.102 flat angles C4'-P-C4' energy: -116.929 flat angles P-C4'-P energy: -78.071 tors. eta vs tors. theta energy: -122.185 Dist. restrs. and SS energy: 9.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2788.851028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.851028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.522836 (E_RNA) where: Base-Base interactions energy: -1935.702 where: short stacking energy: -848.824 Base-Backbone interact. energy: -1.531 local terms energy: -853.289558 where: bonds (distance) C4'-P energy: -147.477 bonds (distance) P-C4' energy: -153.642 flat angles C4'-P-C4' energy: -175.117 flat angles P-C4'-P energy: -119.633 tors. eta vs tors. theta energy: -257.420 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2659.282811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.282811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.795366 (E_RNA) where: Base-Base interactions energy: -1856.041 where: short stacking energy: -792.477 Base-Backbone interact. energy: -2.699 local terms energy: -811.055281 where: bonds (distance) C4'-P energy: -143.779 bonds (distance) P-C4' energy: -141.728 flat angles C4'-P-C4' energy: -178.182 flat angles P-C4'-P energy: -112.617 tors. eta vs tors. theta energy: -234.749 Dist. restrs. and SS energy: 10.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2565.793461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.793461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.947383 (E_RNA) where: Base-Base interactions energy: -1787.275 where: short stacking energy: -706.765 Base-Backbone interact. energy: -4.846 local terms energy: -781.826481 where: bonds (distance) C4'-P energy: -154.940 bonds (distance) P-C4' energy: -144.863 flat angles C4'-P-C4' energy: -165.909 flat angles P-C4'-P energy: -109.959 tors. eta vs tors. theta energy: -206.156 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: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2474.098782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.098782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.560153 (E_RNA) where: Base-Base interactions energy: -1710.230 where: short stacking energy: -706.336 Base-Backbone interact. energy: -2.731 local terms energy: -763.598514 where: bonds (distance) C4'-P energy: -152.469 bonds (distance) P-C4' energy: -132.674 flat angles C4'-P-C4' energy: -160.744 flat angles P-C4'-P energy: -112.546 tors. eta vs tors. theta energy: -205.166 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: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2359.931307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.931307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.172154 (E_RNA) where: Base-Base interactions energy: -1621.703 where: short stacking energy: -674.073 Base-Backbone interact. energy: 1.345 local terms energy: -743.814128 where: bonds (distance) C4'-P energy: -134.002 bonds (distance) P-C4' energy: -125.943 flat angles C4'-P-C4' energy: -166.547 flat angles P-C4'-P energy: -119.185 tors. eta vs tors. theta energy: -198.137 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: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2265.696228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.696228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.669377 (E_RNA) where: Base-Base interactions energy: -1575.067 where: short stacking energy: -646.316 Base-Backbone interact. energy: 0.987 local terms energy: -699.589773 where: bonds (distance) C4'-P energy: -115.264 bonds (distance) P-C4' energy: -127.638 flat angles C4'-P-C4' energy: -159.094 flat angles P-C4'-P energy: -111.827 tors. eta vs tors. theta energy: -185.767 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2110.470348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.470348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.963206 (E_RNA) where: Base-Base interactions energy: -1467.824 where: short stacking energy: -577.734 Base-Backbone interact. energy: -5.613 local terms energy: -640.526545 where: bonds (distance) C4'-P energy: -112.333 bonds (distance) P-C4' energy: -150.570 flat angles C4'-P-C4' energy: -148.738 flat angles P-C4'-P energy: -76.209 tors. eta vs tors. theta energy: -152.676 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -2048.343933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.343933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.164898 (E_RNA) where: Base-Base interactions energy: -1419.492 where: short stacking energy: -583.772 Base-Backbone interact. energy: -2.579 local terms energy: -635.093149 where: bonds (distance) C4'-P energy: -118.613 bonds (distance) P-C4' energy: -113.379 flat angles C4'-P-C4' energy: -153.907 flat angles P-C4'-P energy: -84.332 tors. eta vs tors. theta energy: -164.863 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1847.114824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.114824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.397006 (E_RNA) where: Base-Base interactions energy: -1284.000 where: short stacking energy: -516.961 Base-Backbone interact. energy: -2.335 local terms energy: -575.062167 where: bonds (distance) C4'-P energy: -103.626 bonds (distance) P-C4' energy: -104.722 flat angles C4'-P-C4' energy: -152.860 flat angles P-C4'-P energy: -80.485 tors. eta vs tors. theta energy: -133.369 Dist. restrs. and SS energy: 14.282 (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: 272 Temperature: 1.350000 Total energy: -1729.315379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.315379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.072125 (E_RNA) where: Base-Base interactions energy: -1203.726 where: short stacking energy: -500.580 Base-Backbone interact. energy: 0.773 local terms energy: -548.119867 where: bonds (distance) C4'-P energy: -123.592 bonds (distance) P-C4' energy: -117.653 flat angles C4'-P-C4' energy: -121.930 flat angles P-C4'-P energy: -85.042 tors. eta vs tors. theta energy: -99.903 Dist. restrs. and SS energy: 21.757 (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: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2812.991479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.991479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.293693 (E_RNA) where: Base-Base interactions energy: -1940.470 where: short stacking energy: -825.342 Base-Backbone interact. energy: -0.677 local terms energy: -874.146455 where: bonds (distance) C4'-P energy: -163.335 bonds (distance) P-C4' energy: -165.815 flat angles C4'-P-C4' energy: -188.382 flat angles P-C4'-P energy: -113.899 tors. eta vs tors. theta energy: -242.716 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: 4 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2671.313094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.313094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.144684 (E_RNA) where: Base-Base interactions energy: -1860.475 where: short stacking energy: -772.288 Base-Backbone interact. energy: -3.421 local terms energy: -814.248835 where: bonds (distance) C4'-P energy: -136.192 bonds (distance) P-C4' energy: -166.474 flat angles C4'-P-C4' energy: -174.362 flat angles P-C4'-P energy: -107.374 tors. eta vs tors. theta energy: -229.846 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2550.532823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.532823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.846210 (E_RNA) where: Base-Base interactions energy: -1767.862 where: short stacking energy: -704.610 Base-Backbone interact. energy: -3.421 local terms energy: -783.563308 where: bonds (distance) C4'-P energy: -153.784 bonds (distance) P-C4' energy: -149.909 flat angles C4'-P-C4' energy: -171.827 flat angles P-C4'-P energy: -107.820 tors. eta vs tors. theta energy: -200.224 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2456.951383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.951383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.189042 (E_RNA) where: Base-Base interactions energy: -1696.443 where: short stacking energy: -734.187 Base-Backbone interact. energy: -2.051 local terms energy: -760.696008 where: bonds (distance) C4'-P energy: -151.015 bonds (distance) P-C4' energy: -140.942 flat angles C4'-P-C4' energy: -163.054 flat angles P-C4'-P energy: -95.521 tors. eta vs tors. theta energy: -210.164 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: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2358.649380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.649380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.264971 (E_RNA) where: Base-Base interactions energy: -1623.445 where: short stacking energy: -666.736 Base-Backbone interact. energy: -2.677 local terms energy: -736.143639 where: bonds (distance) C4'-P energy: -141.518 bonds (distance) P-C4' energy: -130.448 flat angles C4'-P-C4' energy: -155.324 flat angles P-C4'-P energy: -101.115 tors. eta vs tors. theta energy: -207.738 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2256.473370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.473370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.249745 (E_RNA) where: Base-Base interactions energy: -1581.494 where: short stacking energy: -648.450 Base-Backbone interact. energy: 1.878 local terms energy: -683.633972 where: bonds (distance) C4'-P energy: -126.368 bonds (distance) P-C4' energy: -128.503 flat angles C4'-P-C4' energy: -164.150 flat angles P-C4'-P energy: -96.321 tors. eta vs tors. theta energy: -168.292 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -2140.741491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.741491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.556450 (E_RNA) where: Base-Base interactions energy: -1490.022 where: short stacking energy: -599.580 Base-Backbone interact. energy: -2.292 local terms energy: -651.242879 where: bonds (distance) C4'-P energy: -135.722 bonds (distance) P-C4' energy: -122.072 flat angles C4'-P-C4' energy: -141.519 flat angles P-C4'-P energy: -87.602 tors. eta vs tors. theta energy: -164.327 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: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1869.071886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.071886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.999949 (E_RNA) where: Base-Base interactions energy: -1302.299 where: short stacking energy: -517.488 Base-Backbone interact. energy: -0.765 local terms energy: -583.935534 where: bonds (distance) C4'-P energy: -119.207 bonds (distance) P-C4' energy: -125.447 flat angles C4'-P-C4' energy: -138.894 flat angles P-C4'-P energy: -75.478 tors. eta vs tors. theta energy: -124.910 Dist. restrs. and SS energy: 17.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1946.867608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.867608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.311590 (E_RNA) where: Base-Base interactions energy: -1338.909 where: short stacking energy: -537.169 Base-Backbone interact. energy: -1.934 local terms energy: -619.468620 where: bonds (distance) C4'-P energy: -125.014 bonds (distance) P-C4' energy: -116.441 flat angles C4'-P-C4' energy: -138.855 flat angles P-C4'-P energy: -89.412 tors. eta vs tors. theta energy: -149.748 Dist. restrs. and SS energy: 13.444 (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: 273 Temperature: 1.350000 Total energy: -1692.959855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.959855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.315002 (E_RNA) where: Base-Base interactions energy: -1185.133 where: short stacking energy: -491.598 Base-Backbone interact. energy: -0.774 local terms energy: -517.408471 where: bonds (distance) C4'-P energy: -115.932 bonds (distance) P-C4' energy: -105.592 flat angles C4'-P-C4' energy: -112.103 flat angles P-C4'-P energy: -71.543 tors. eta vs tors. theta energy: -112.240 Dist. restrs. and SS energy: 10.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2788.529597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.529597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.817968 (E_RNA) where: Base-Base interactions energy: -1913.177 where: short stacking energy: -796.458 Base-Backbone interact. energy: -2.462 local terms energy: -875.179090 where: bonds (distance) C4'-P energy: -158.781 bonds (distance) P-C4' energy: -153.252 flat angles C4'-P-C4' energy: -176.788 flat angles P-C4'-P energy: -145.515 tors. eta vs tors. theta energy: -240.842 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2698.181186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.181186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.635132 (E_RNA) where: Base-Base interactions energy: -1876.946 where: short stacking energy: -809.008 Base-Backbone interact. energy: -3.884 local terms energy: -825.805710 where: bonds (distance) C4'-P energy: -152.705 bonds (distance) P-C4' energy: -144.861 flat angles C4'-P-C4' energy: -166.680 flat angles P-C4'-P energy: -123.362 tors. eta vs tors. theta energy: -238.197 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2530.054092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.054092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.923500 (E_RNA) where: Base-Base interactions energy: -1769.099 where: short stacking energy: -705.302 Base-Backbone interact. energy: -3.255 local terms energy: -765.569904 where: bonds (distance) C4'-P energy: -153.416 bonds (distance) P-C4' energy: -147.745 flat angles C4'-P-C4' energy: -154.080 flat angles P-C4'-P energy: -111.666 tors. eta vs tors. theta energy: -198.663 Dist. restrs. and SS energy: 7.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2460.725370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.725370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.418210 (E_RNA) where: Base-Base interactions energy: -1665.570 where: short stacking energy: -694.604 Base-Backbone interact. energy: -2.547 local terms energy: -794.301218 where: bonds (distance) C4'-P energy: -150.656 bonds (distance) P-C4' energy: -147.093 flat angles C4'-P-C4' energy: -171.858 flat angles P-C4'-P energy: -116.722 tors. eta vs tors. theta energy: -207.972 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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2370.726858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.726858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.032546 (E_RNA) where: Base-Base interactions energy: -1643.227 where: short stacking energy: -701.344 Base-Backbone interact. energy: -3.483 local terms energy: -728.322680 where: bonds (distance) C4'-P energy: -130.993 bonds (distance) P-C4' energy: -136.307 flat angles C4'-P-C4' energy: -142.939 flat angles P-C4'-P energy: -118.383 tors. eta vs tors. theta energy: -199.701 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -2268.318271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.318271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.147705 (E_RNA) where: Base-Base interactions energy: -1573.948 where: short stacking energy: -650.630 Base-Backbone interact. energy: -2.180 local terms energy: -699.019555 where: bonds (distance) C4'-P energy: -111.960 bonds (distance) P-C4' energy: -155.193 flat angles C4'-P-C4' energy: -144.623 flat angles P-C4'-P energy: -97.833 tors. eta vs tors. theta energy: -189.411 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -2141.069455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.069455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.037051 (E_RNA) where: Base-Base interactions energy: -1459.768 where: short stacking energy: -591.407 Base-Backbone interact. energy: -2.895 local terms energy: -682.373931 where: bonds (distance) C4'-P energy: -128.690 bonds (distance) P-C4' energy: -151.732 flat angles C4'-P-C4' energy: -136.482 flat angles P-C4'-P energy: -95.809 tors. eta vs tors. theta energy: -169.661 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1896.502571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.502571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.804195 (E_RNA) where: Base-Base interactions energy: -1279.116 where: short stacking energy: -538.580 Base-Backbone interact. energy: 2.341 local terms energy: -630.028603 where: bonds (distance) C4'-P energy: -118.109 bonds (distance) P-C4' energy: -147.909 flat angles C4'-P-C4' energy: -131.151 flat angles P-C4'-P energy: -100.008 tors. eta vs tors. theta energy: -132.852 Dist. restrs. and SS energy: 10.302 (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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1987.211188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.211188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.417317 (E_RNA) where: Base-Base interactions energy: -1350.730 where: short stacking energy: -544.073 Base-Backbone interact. energy: -1.076 local terms energy: -648.611589 where: bonds (distance) C4'-P energy: -140.005 bonds (distance) P-C4' energy: -122.098 flat angles C4'-P-C4' energy: -139.613 flat angles P-C4'-P energy: -90.418 tors. eta vs tors. theta energy: -156.477 Dist. restrs. and SS energy: 13.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1704.967879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.967879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.770772 (E_RNA) where: Base-Base interactions energy: -1161.803 where: short stacking energy: -447.006 Base-Backbone interact. energy: -2.561 local terms energy: -555.406234 where: bonds (distance) C4'-P energy: -123.575 bonds (distance) P-C4' energy: -118.639 flat angles C4'-P-C4' energy: -121.650 flat angles P-C4'-P energy: -78.334 tors. eta vs tors. theta energy: -113.209 Dist. restrs. and SS energy: 14.803 (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: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2802.375561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.375561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.209826 (E_RNA) where: Base-Base interactions energy: -1921.855 where: short stacking energy: -813.436 Base-Backbone interact. energy: -1.360 local terms energy: -880.994858 where: bonds (distance) C4'-P energy: -157.565 bonds (distance) P-C4' energy: -171.574 flat angles C4'-P-C4' energy: -183.050 flat angles P-C4'-P energy: -126.000 tors. eta vs tors. theta energy: -242.806 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: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2669.876404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.876404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.500970 (E_RNA) where: Base-Base interactions energy: -1859.532 where: short stacking energy: -780.635 Base-Backbone interact. energy: -2.974 local terms energy: -815.994455 where: bonds (distance) C4'-P energy: -147.484 bonds (distance) P-C4' energy: -149.853 flat angles C4'-P-C4' energy: -161.409 flat angles P-C4'-P energy: -124.600 tors. eta vs tors. theta energy: -232.649 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2576.244452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.244452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.139537 (E_RNA) where: Base-Base interactions energy: -1787.867 where: short stacking energy: -728.254 Base-Backbone interact. energy: 6.017 local terms energy: -798.289573 where: bonds (distance) C4'-P energy: -153.000 bonds (distance) P-C4' energy: -150.946 flat angles C4'-P-C4' energy: -182.069 flat angles P-C4'-P energy: -109.441 tors. eta vs tors. theta energy: -202.833 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2496.859949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.859949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.298104 (E_RNA) where: Base-Base interactions energy: -1740.062 where: short stacking energy: -720.475 Base-Backbone interact. energy: -1.285 local terms energy: -757.950419 where: bonds (distance) C4'-P energy: -116.304 bonds (distance) P-C4' energy: -153.360 flat angles C4'-P-C4' energy: -161.137 flat angles P-C4'-P energy: -111.071 tors. eta vs tors. theta energy: -216.079 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2424.452797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.452797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.263169 (E_RNA) where: Base-Base interactions energy: -1659.235 where: short stacking energy: -696.066 Base-Backbone interact. energy: 2.243 local terms energy: -772.271408 where: bonds (distance) C4'-P energy: -142.976 bonds (distance) P-C4' energy: -148.765 flat angles C4'-P-C4' energy: -155.570 flat angles P-C4'-P energy: -111.175 tors. eta vs tors. theta energy: -213.786 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2266.328554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.328554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.600932 (E_RNA) where: Base-Base interactions energy: -1573.769 where: short stacking energy: -656.124 Base-Backbone interact. energy: -3.166 local terms energy: -695.665448 where: bonds (distance) C4'-P energy: -123.703 bonds (distance) P-C4' energy: -124.391 flat angles C4'-P-C4' energy: -158.693 flat angles P-C4'-P energy: -97.655 tors. eta vs tors. theta energy: -191.224 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -2103.754329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.754329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.549958 (E_RNA) where: Base-Base interactions energy: -1478.811 where: short stacking energy: -599.647 Base-Backbone interact. energy: -3.247 local terms energy: -626.491992 where: bonds (distance) C4'-P energy: -125.303 bonds (distance) P-C4' energy: -121.318 flat angles C4'-P-C4' energy: -144.262 flat angles P-C4'-P energy: -84.391 tors. eta vs tors. theta energy: -151.218 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -2021.129425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.129425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.219045 (E_RNA) where: Base-Base interactions energy: -1387.866 where: short stacking energy: -591.591 Base-Backbone interact. energy: -1.967 local terms energy: -640.386655 where: bonds (distance) C4'-P energy: -123.461 bonds (distance) P-C4' energy: -140.356 flat angles C4'-P-C4' energy: -136.215 flat angles P-C4'-P energy: -73.760 tors. eta vs tors. theta energy: -166.595 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: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1798.350041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.350041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.166615 (E_RNA) where: Base-Base interactions energy: -1209.881 where: short stacking energy: -479.295 Base-Backbone interact. energy: 0.673 local terms energy: -599.958348 where: bonds (distance) C4'-P energy: -119.661 bonds (distance) P-C4' energy: -139.638 flat angles C4'-P-C4' energy: -136.036 flat angles P-C4'-P energy: -86.923 tors. eta vs tors. theta energy: -117.701 Dist. restrs. and SS energy: 10.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1741.587423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.587423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.365428 (E_RNA) where: Base-Base interactions energy: -1222.059 where: short stacking energy: -487.953 Base-Backbone interact. energy: 3.333 local terms energy: -541.639516 where: bonds (distance) C4'-P energy: -113.598 bonds (distance) P-C4' energy: -111.266 flat angles C4'-P-C4' energy: -144.686 flat angles P-C4'-P energy: -63.901 tors. eta vs tors. theta energy: -108.189 Dist. restrs. and SS energy: 18.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2782.819114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.819114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.244714 (E_RNA) where: Base-Base interactions energy: -1912.433 where: short stacking energy: -811.575 Base-Backbone interact. energy: -4.182 local terms energy: -868.629636 where: bonds (distance) C4'-P energy: -150.664 bonds (distance) P-C4' energy: -156.694 flat angles C4'-P-C4' energy: -174.966 flat angles P-C4'-P energy: -139.217 tors. eta vs tors. theta energy: -247.088 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2656.460386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.460386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.998348 (E_RNA) where: Base-Base interactions energy: -1857.784 where: short stacking energy: -762.488 Base-Backbone interact. energy: -3.015 local terms energy: -806.198505 where: bonds (distance) C4'-P energy: -152.943 bonds (distance) P-C4' energy: -149.288 flat angles C4'-P-C4' energy: -177.084 flat angles P-C4'-P energy: -102.666 tors. eta vs tors. theta energy: -224.217 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2582.635453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.635453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.261318 (E_RNA) where: Base-Base interactions energy: -1790.778 where: short stacking energy: -740.787 Base-Backbone interact. energy: -6.861 local terms energy: -788.622381 where: bonds (distance) C4'-P energy: -150.504 bonds (distance) P-C4' energy: -156.695 flat angles C4'-P-C4' energy: -163.562 flat angles P-C4'-P energy: -108.861 tors. eta vs tors. theta energy: -209.001 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: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2461.156979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.156979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.564353 (E_RNA) where: Base-Base interactions energy: -1682.583 where: short stacking energy: -692.832 Base-Backbone interact. energy: -0.974 local terms energy: -782.007071 where: bonds (distance) C4'-P energy: -144.506 bonds (distance) P-C4' energy: -159.902 flat angles C4'-P-C4' energy: -172.857 flat angles P-C4'-P energy: -100.885 tors. eta vs tors. theta energy: -203.856 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2371.671209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.671209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.111582 (E_RNA) where: Base-Base interactions energy: -1627.781 where: short stacking energy: -668.255 Base-Backbone interact. energy: -4.152 local terms energy: -745.178960 where: bonds (distance) C4'-P energy: -120.777 bonds (distance) P-C4' energy: -158.225 flat angles C4'-P-C4' energy: -157.647 flat angles P-C4'-P energy: -106.530 tors. eta vs tors. theta energy: -202.001 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2261.934023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.934023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.391470 (E_RNA) where: Base-Base interactions energy: -1593.847 where: short stacking energy: -635.146 Base-Backbone interact. energy: -0.417 local terms energy: -673.126773 where: bonds (distance) C4'-P energy: -125.475 bonds (distance) P-C4' energy: -129.774 flat angles C4'-P-C4' energy: -149.868 flat angles P-C4'-P energy: -86.900 tors. eta vs tors. theta energy: -181.109 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2124.478315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.478315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.330310 (E_RNA) where: Base-Base interactions energy: -1450.836 where: short stacking energy: -589.867 Base-Backbone interact. energy: 0.828 local terms energy: -682.321788 where: bonds (distance) C4'-P energy: -142.043 bonds (distance) P-C4' energy: -150.049 flat angles C4'-P-C4' energy: -124.310 flat angles P-C4'-P energy: -104.723 tors. eta vs tors. theta energy: -161.197 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1993.461168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.461168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.849109 (E_RNA) where: Base-Base interactions energy: -1362.571 where: short stacking energy: -556.380 Base-Backbone interact. energy: 1.518 local terms energy: -637.795817 where: bonds (distance) C4'-P energy: -132.546 bonds (distance) P-C4' energy: -136.241 flat angles C4'-P-C4' energy: -132.070 flat angles P-C4'-P energy: -75.379 tors. eta vs tors. theta energy: -161.560 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1820.316108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.316108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.035860 (E_RNA) where: Base-Base interactions energy: -1245.750 where: short stacking energy: -497.823 Base-Backbone interact. energy: 2.633 local terms energy: -587.918285 where: bonds (distance) C4'-P energy: -121.231 bonds (distance) P-C4' energy: -132.830 flat angles C4'-P-C4' energy: -123.450 flat angles P-C4'-P energy: -88.888 tors. eta vs tors. theta energy: -121.520 Dist. restrs. and SS energy: 10.720 (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: 276 Temperature: 1.350000 Total energy: -1721.640485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.640485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.993137 (E_RNA) where: Base-Base interactions energy: -1161.131 where: short stacking energy: -466.871 Base-Backbone interact. energy: 0.955 local terms energy: -587.816972 where: bonds (distance) C4'-P energy: -128.694 bonds (distance) P-C4' energy: -132.614 flat angles C4'-P-C4' energy: -137.822 flat angles P-C4'-P energy: -77.548 tors. eta vs tors. theta energy: -111.140 Dist. restrs. and SS energy: 26.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2795.169537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.169537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.752011 (E_RNA) where: Base-Base interactions energy: -1913.665 where: short stacking energy: -822.239 Base-Backbone interact. energy: -1.707 local terms energy: -882.380428 where: bonds (distance) C4'-P energy: -159.687 bonds (distance) P-C4' energy: -167.899 flat angles C4'-P-C4' energy: -179.361 flat angles P-C4'-P energy: -123.017 tors. eta vs tors. theta energy: -252.416 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: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2662.978699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.978699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.795183 (E_RNA) where: Base-Base interactions energy: -1834.685 where: short stacking energy: -764.292 Base-Backbone interact. energy: -3.854 local terms energy: -832.256128 where: bonds (distance) C4'-P energy: -150.318 bonds (distance) P-C4' energy: -166.395 flat angles C4'-P-C4' energy: -168.330 flat angles P-C4'-P energy: -121.077 tors. eta vs tors. theta energy: -226.136 Dist. restrs. and SS energy: 7.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2619.369657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.369657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.295502 (E_RNA) where: Base-Base interactions energy: -1838.838 where: short stacking energy: -740.390 Base-Backbone interact. energy: -1.968 local terms energy: -788.488836 where: bonds (distance) C4'-P energy: -144.939 bonds (distance) P-C4' energy: -140.098 flat angles C4'-P-C4' energy: -168.248 flat angles P-C4'-P energy: -104.481 tors. eta vs tors. theta energy: -230.723 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2425.356385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.356385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.815911 (E_RNA) where: Base-Base interactions energy: -1686.101 where: short stacking energy: -682.418 Base-Backbone interact. energy: 1.725 local terms energy: -743.440235 where: bonds (distance) C4'-P energy: -141.924 bonds (distance) P-C4' energy: -140.918 flat angles C4'-P-C4' energy: -166.792 flat angles P-C4'-P energy: -98.692 tors. eta vs tors. theta energy: -195.116 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: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2369.970449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.970449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.611747 (E_RNA) where: Base-Base interactions energy: -1620.949 where: short stacking energy: -688.938 Base-Backbone interact. energy: -3.979 local terms energy: -747.683157 where: bonds (distance) C4'-P energy: -147.242 bonds (distance) P-C4' energy: -145.710 flat angles C4'-P-C4' energy: -151.441 flat angles P-C4'-P energy: -102.235 tors. eta vs tors. theta energy: -201.056 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: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2262.033252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.033252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.718226 (E_RNA) where: Base-Base interactions energy: -1550.203 where: short stacking energy: -619.385 Base-Backbone interact. energy: -1.504 local terms energy: -716.010981 where: bonds (distance) C4'-P energy: -140.181 bonds (distance) P-C4' energy: -139.656 flat angles C4'-P-C4' energy: -146.731 flat angles P-C4'-P energy: -116.022 tors. eta vs tors. theta energy: -173.423 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -2098.095935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.095935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.745632 (E_RNA) where: Base-Base interactions energy: -1442.471 where: short stacking energy: -608.998 Base-Backbone interact. energy: 0.509 local terms energy: -664.784035 where: bonds (distance) C4'-P energy: -128.464 bonds (distance) P-C4' energy: -144.837 flat angles C4'-P-C4' energy: -145.093 flat angles P-C4'-P energy: -82.901 tors. eta vs tors. theta energy: -163.489 Dist. restrs. and SS energy: 8.650 (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: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1983.943497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.943497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.141573 (E_RNA) where: Base-Base interactions energy: -1367.562 where: short stacking energy: -549.028 Base-Backbone interact. energy: -3.328 local terms energy: -620.252043 where: bonds (distance) C4'-P energy: -113.464 bonds (distance) P-C4' energy: -144.219 flat angles C4'-P-C4' energy: -136.207 flat angles P-C4'-P energy: -86.380 tors. eta vs tors. theta energy: -139.982 Dist. restrs. and SS energy: 7.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1811.960013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.960013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.380825 (E_RNA) where: Base-Base interactions energy: -1267.608 where: short stacking energy: -527.418 Base-Backbone interact. energy: 4.712 local terms energy: -561.484613 where: bonds (distance) C4'-P energy: -103.208 bonds (distance) P-C4' energy: -137.445 flat angles C4'-P-C4' energy: -131.720 flat angles P-C4'-P energy: -82.581 tors. eta vs tors. theta energy: -106.531 Dist. restrs. and SS energy: 12.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1740.763869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.763869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.599566 (E_RNA) where: Base-Base interactions energy: -1227.796 where: short stacking energy: -455.697 Base-Backbone interact. energy: 1.444 local terms energy: -528.246767 where: bonds (distance) C4'-P energy: -96.547 bonds (distance) P-C4' energy: -118.777 flat angles C4'-P-C4' energy: -117.589 flat angles P-C4'-P energy: -83.723 tors. eta vs tors. theta energy: -111.611 Dist. restrs. and SS energy: 13.836 (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: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2776.830869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.830869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.446764 (E_RNA) where: Base-Base interactions energy: -1889.105 where: short stacking energy: -794.015 Base-Backbone interact. energy: 0.511 local terms energy: -889.852858 where: bonds (distance) C4'-P energy: -146.653 bonds (distance) P-C4' energy: -160.885 flat angles C4'-P-C4' energy: -181.557 flat angles P-C4'-P energy: -145.731 tors. eta vs tors. theta energy: -255.027 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2677.962231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.962231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.867233 (E_RNA) where: Base-Base interactions energy: -1880.356 where: short stacking energy: -755.020 Base-Backbone interact. energy: -3.844 local terms energy: -799.667181 where: bonds (distance) C4'-P energy: -146.017 bonds (distance) P-C4' energy: -156.453 flat angles C4'-P-C4' energy: -163.081 flat angles P-C4'-P energy: -117.077 tors. eta vs tors. theta energy: -217.039 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: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2625.725057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.725057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.415518 (E_RNA) where: Base-Base interactions energy: -1864.908 where: short stacking energy: -792.643 Base-Backbone interact. energy: -3.520 local terms energy: -766.988285 where: bonds (distance) C4'-P energy: -135.526 bonds (distance) P-C4' energy: -120.080 flat angles C4'-P-C4' energy: -166.774 flat angles P-C4'-P energy: -108.481 tors. eta vs tors. theta energy: -236.127 Dist. restrs. and SS energy: 9.690 (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: 278 Temperature: 1.050000 Total energy: -2454.693510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.693510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.375005 (E_RNA) where: Base-Base interactions energy: -1702.467 where: short stacking energy: -690.709 Base-Backbone interact. energy: -1.588 local terms energy: -753.319391 where: bonds (distance) C4'-P energy: -136.156 bonds (distance) P-C4' energy: -157.921 flat angles C4'-P-C4' energy: -157.979 flat angles P-C4'-P energy: -90.902 tors. eta vs tors. theta energy: -210.361 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2353.049071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.049071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.917963 (E_RNA) where: Base-Base interactions energy: -1628.444 where: short stacking energy: -677.986 Base-Backbone interact. energy: 1.705 local terms energy: -729.179643 where: bonds (distance) C4'-P energy: -128.760 bonds (distance) P-C4' energy: -139.911 flat angles C4'-P-C4' energy: -163.251 flat angles P-C4'-P energy: -113.305 tors. eta vs tors. theta energy: -183.952 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -2259.521479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.521479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.858590 (E_RNA) where: Base-Base interactions energy: -1544.786 where: short stacking energy: -646.839 Base-Backbone interact. energy: 1.142 local terms energy: -724.214848 where: bonds (distance) C4'-P energy: -124.944 bonds (distance) P-C4' energy: -146.761 flat angles C4'-P-C4' energy: -156.718 flat angles P-C4'-P energy: -115.602 tors. eta vs tors. theta energy: -180.190 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -2144.658909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.658909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.806932 (E_RNA) where: Base-Base interactions energy: -1498.420 where: short stacking energy: -636.354 Base-Backbone interact. energy: -0.373 local terms energy: -657.013944 where: bonds (distance) C4'-P energy: -133.953 bonds (distance) P-C4' energy: -123.764 flat angles C4'-P-C4' energy: -145.705 flat angles P-C4'-P energy: -92.370 tors. eta vs tors. theta energy: -161.222 Dist. restrs. and SS energy: 11.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1962.490385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.490385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.696759 (E_RNA) where: Base-Base interactions energy: -1329.030 where: short stacking energy: -522.188 Base-Backbone interact. energy: -3.251 local terms energy: -637.416237 where: bonds (distance) C4'-P energy: -133.785 bonds (distance) P-C4' energy: -130.087 flat angles C4'-P-C4' energy: -139.624 flat angles P-C4'-P energy: -97.746 tors. eta vs tors. theta energy: -136.175 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1811.432451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.432451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.401988 (E_RNA) where: Base-Base interactions energy: -1226.996 where: short stacking energy: -487.651 Base-Backbone interact. energy: -0.490 local terms energy: -595.915851 where: bonds (distance) C4'-P energy: -115.847 bonds (distance) P-C4' energy: -123.801 flat angles C4'-P-C4' energy: -150.945 flat angles P-C4'-P energy: -83.886 tors. eta vs tors. theta energy: -121.437 Dist. restrs. and SS energy: 11.970 (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: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1703.776294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.776294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.888523 (E_RNA) where: Base-Base interactions energy: -1149.229 where: short stacking energy: -460.459 Base-Backbone interact. energy: 4.237 local terms energy: -566.896058 where: bonds (distance) C4'-P energy: -132.507 bonds (distance) P-C4' energy: -109.977 flat angles C4'-P-C4' energy: -114.057 flat angles P-C4'-P energy: -97.266 tors. eta vs tors. theta energy: -113.089 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2766.269285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.269285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.949153 (E_RNA) where: Base-Base interactions energy: -1891.601 where: short stacking energy: -824.589 Base-Backbone interact. energy: -2.359 local terms energy: -874.989163 where: bonds (distance) C4'-P energy: -152.403 bonds (distance) P-C4' energy: -159.462 flat angles C4'-P-C4' energy: -176.468 flat angles P-C4'-P energy: -130.083 tors. eta vs tors. theta energy: -256.573 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: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2692.064545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.064545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.276485 (E_RNA) where: Base-Base interactions energy: -1850.300 where: short stacking energy: -760.433 Base-Backbone interact. energy: 0.492 local terms energy: -845.468253 where: bonds (distance) C4'-P energy: -163.438 bonds (distance) P-C4' energy: -159.047 flat angles C4'-P-C4' energy: -175.438 flat angles P-C4'-P energy: -125.152 tors. eta vs tors. theta energy: -222.393 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2589.066677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.066677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.707532 (E_RNA) where: Base-Base interactions energy: -1814.156 where: short stacking energy: -756.310 Base-Backbone interact. energy: -0.480 local terms energy: -780.071390 where: bonds (distance) C4'-P energy: -145.213 bonds (distance) P-C4' energy: -120.923 flat angles C4'-P-C4' energy: -168.826 flat angles P-C4'-P energy: -115.283 tors. eta vs tors. theta energy: -229.826 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2450.237033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.237033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.888057 (E_RNA) where: Base-Base interactions energy: -1682.835 where: short stacking energy: -706.161 Base-Backbone interact. energy: -1.121 local terms energy: -768.932344 where: bonds (distance) C4'-P energy: -152.092 bonds (distance) P-C4' energy: -137.058 flat angles C4'-P-C4' energy: -170.400 flat angles P-C4'-P energy: -99.251 tors. eta vs tors. theta energy: -210.132 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2384.631035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.631035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.289535 (E_RNA) where: Base-Base interactions energy: -1645.930 where: short stacking energy: -697.466 Base-Backbone interact. energy: -3.475 local terms energy: -738.884661 where: bonds (distance) C4'-P energy: -131.443 bonds (distance) P-C4' energy: -133.118 flat angles C4'-P-C4' energy: -168.136 flat angles P-C4'-P energy: -101.348 tors. eta vs tors. theta energy: -204.839 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -2259.791473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.791473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.142840 (E_RNA) where: Base-Base interactions energy: -1551.144 where: short stacking energy: -650.818 Base-Backbone interact. energy: -3.580 local terms energy: -711.419019 where: bonds (distance) C4'-P energy: -136.324 bonds (distance) P-C4' energy: -138.780 flat angles C4'-P-C4' energy: -160.547 flat angles P-C4'-P energy: -99.852 tors. eta vs tors. theta energy: -175.917 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -2166.946284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.946284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.101681 (E_RNA) where: Base-Base interactions energy: -1518.817 where: short stacking energy: -587.632 Base-Backbone interact. energy: -1.103 local terms energy: -656.181414 where: bonds (distance) C4'-P energy: -112.226 bonds (distance) P-C4' energy: -139.373 flat angles C4'-P-C4' energy: -135.405 flat angles P-C4'-P energy: -106.878 tors. eta vs tors. theta energy: -162.300 Dist. restrs. and SS energy: 9.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -2010.209585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.209585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.555470 (E_RNA) where: Base-Base interactions energy: -1388.642 where: short stacking energy: -536.647 Base-Backbone interact. energy: -3.056 local terms energy: -623.857512 where: bonds (distance) C4'-P energy: -112.212 bonds (distance) P-C4' energy: -138.176 flat angles C4'-P-C4' energy: -132.087 flat angles P-C4'-P energy: -93.898 tors. eta vs tors. theta energy: -147.485 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1795.639171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.639171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.969744 (E_RNA) where: Base-Base interactions energy: -1226.060 where: short stacking energy: -512.002 Base-Backbone interact. energy: -0.899 local terms energy: -580.011452 where: bonds (distance) C4'-P energy: -97.116 bonds (distance) P-C4' energy: -145.588 flat angles C4'-P-C4' energy: -146.300 flat angles P-C4'-P energy: -65.133 tors. eta vs tors. theta energy: -125.874 Dist. restrs. and SS energy: 11.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1746.205068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.205068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.752525 (E_RNA) where: Base-Base interactions energy: -1211.422 where: short stacking energy: -481.767 Base-Backbone interact. energy: -3.735 local terms energy: -539.595746 where: bonds (distance) C4'-P energy: -91.182 bonds (distance) P-C4' energy: -130.369 flat angles C4'-P-C4' energy: -136.115 flat angles P-C4'-P energy: -74.182 tors. eta vs tors. theta energy: -107.746 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2775.886721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.886721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.608929 (E_RNA) where: Base-Base interactions energy: -1901.326 where: short stacking energy: -814.886 Base-Backbone interact. energy: -3.382 local terms energy: -872.900702 where: bonds (distance) C4'-P energy: -150.238 bonds (distance) P-C4' energy: -173.059 flat angles C4'-P-C4' energy: -187.248 flat angles P-C4'-P energy: -120.030 tors. eta vs tors. theta energy: -242.325 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: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2695.918129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.918129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.150210 (E_RNA) where: Base-Base interactions energy: -1875.709 where: short stacking energy: -784.399 Base-Backbone interact. energy: 2.536 local terms energy: -826.976768 where: bonds (distance) C4'-P energy: -140.207 bonds (distance) P-C4' energy: -158.430 flat angles C4'-P-C4' energy: -180.207 flat angles P-C4'-P energy: -122.210 tors. eta vs tors. theta energy: -225.922 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2612.430658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.430658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.902035 (E_RNA) where: Base-Base interactions energy: -1815.613 where: short stacking energy: -757.582 Base-Backbone interact. energy: 3.107 local terms energy: -809.396336 where: bonds (distance) C4'-P energy: -145.066 bonds (distance) P-C4' energy: -161.501 flat angles C4'-P-C4' energy: -162.984 flat angles P-C4'-P energy: -105.618 tors. eta vs tors. theta energy: -234.227 Dist. restrs. and SS energy: 9.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2443.813056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.813056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.739614 (E_RNA) where: Base-Base interactions energy: -1709.960 where: short stacking energy: -717.536 Base-Backbone interact. energy: -3.298 local terms energy: -734.482076 where: bonds (distance) C4'-P energy: -137.559 bonds (distance) P-C4' energy: -133.204 flat angles C4'-P-C4' energy: -164.771 flat angles P-C4'-P energy: -92.670 tors. eta vs tors. theta energy: -206.279 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2374.334000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.334000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.339659 (E_RNA) where: Base-Base interactions energy: -1615.421 where: short stacking energy: -671.647 Base-Backbone interact. energy: 4.945 local terms energy: -768.864407 where: bonds (distance) C4'-P energy: -148.367 bonds (distance) P-C4' energy: -150.217 flat angles C4'-P-C4' energy: -158.739 flat angles P-C4'-P energy: -111.983 tors. eta vs tors. theta energy: -199.559 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -2267.844938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.844938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.969509 (E_RNA) where: Base-Base interactions energy: -1527.143 where: short stacking energy: -630.319 Base-Backbone interact. energy: -0.550 local terms energy: -743.277307 where: bonds (distance) C4'-P energy: -136.843 bonds (distance) P-C4' energy: -140.190 flat angles C4'-P-C4' energy: -162.027 flat angles P-C4'-P energy: -108.225 tors. eta vs tors. theta energy: -195.991 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -2181.099579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.099579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.879711 (E_RNA) where: Base-Base interactions energy: -1541.218 where: short stacking energy: -608.276 Base-Backbone interact. energy: -0.742 local terms energy: -644.919786 where: bonds (distance) C4'-P energy: -103.981 bonds (distance) P-C4' energy: -143.555 flat angles C4'-P-C4' energy: -153.399 flat angles P-C4'-P energy: -93.143 tors. eta vs tors. theta energy: -150.842 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -2011.629986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.629986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.606212 (E_RNA) where: Base-Base interactions energy: -1389.879 where: short stacking energy: -550.537 Base-Backbone interact. energy: -2.167 local terms energy: -625.560418 where: bonds (distance) C4'-P energy: -121.401 bonds (distance) P-C4' energy: -121.945 flat angles C4'-P-C4' energy: -150.308 flat angles P-C4'-P energy: -79.673 tors. eta vs tors. theta energy: -152.235 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1769.236014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.236014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.245860 (E_RNA) where: Base-Base interactions energy: -1217.204 where: short stacking energy: -478.659 Base-Backbone interact. energy: -0.697 local terms energy: -564.345551 where: bonds (distance) C4'-P energy: -114.111 bonds (distance) P-C4' energy: -116.670 flat angles C4'-P-C4' energy: -137.320 flat angles P-C4'-P energy: -76.295 tors. eta vs tors. theta energy: -119.950 Dist. restrs. and SS energy: 13.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1773.172792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.172792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.257630 (E_RNA) where: Base-Base interactions energy: -1231.985 where: short stacking energy: -489.089 Base-Backbone interact. energy: -1.933 local terms energy: -553.339974 where: bonds (distance) C4'-P energy: -119.178 bonds (distance) P-C4' energy: -98.022 flat angles C4'-P-C4' energy: -136.165 flat angles P-C4'-P energy: -78.685 tors. eta vs tors. theta energy: -121.290 Dist. restrs. and SS energy: 14.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2773.525519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.525519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.639926 (E_RNA) where: Base-Base interactions energy: -1886.298 where: short stacking energy: -800.164 Base-Backbone interact. energy: -0.902 local terms energy: -888.440654 where: bonds (distance) C4'-P energy: -167.799 bonds (distance) P-C4' energy: -174.312 flat angles C4'-P-C4' energy: -175.812 flat angles P-C4'-P energy: -132.509 tors. eta vs tors. theta energy: -238.009 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: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2699.592333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.592333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.539415 (E_RNA) where: Base-Base interactions energy: -1881.722 where: short stacking energy: -757.035 Base-Backbone interact. energy: -0.502 local terms energy: -821.315973 where: bonds (distance) C4'-P energy: -159.629 bonds (distance) P-C4' energy: -158.025 flat angles C4'-P-C4' energy: -170.543 flat angles P-C4'-P energy: -118.643 tors. eta vs tors. theta energy: -214.476 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: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2609.296689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.296689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.054122 (E_RNA) where: Base-Base interactions energy: -1846.956 where: short stacking energy: -742.893 Base-Backbone interact. energy: -4.058 local terms energy: -768.040522 where: bonds (distance) C4'-P energy: -145.362 bonds (distance) P-C4' energy: -137.333 flat angles C4'-P-C4' energy: -153.458 flat angles P-C4'-P energy: -106.186 tors. eta vs tors. theta energy: -225.702 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: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2430.726608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.726608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.135589 (E_RNA) where: Base-Base interactions energy: -1702.550 where: short stacking energy: -678.814 Base-Backbone interact. energy: -0.010 local terms energy: -730.575266 where: bonds (distance) C4'-P energy: -140.964 bonds (distance) P-C4' energy: -122.714 flat angles C4'-P-C4' energy: -165.077 flat angles P-C4'-P energy: -112.653 tors. eta vs tors. theta energy: -189.167 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2350.004177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.004177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.631962 (E_RNA) where: Base-Base interactions energy: -1601.936 where: short stacking energy: -680.448 Base-Backbone interact. energy: 6.910 local terms energy: -759.606250 where: bonds (distance) C4'-P energy: -139.068 bonds (distance) P-C4' energy: -135.311 flat angles C4'-P-C4' energy: -173.810 flat angles P-C4'-P energy: -109.326 tors. eta vs tors. theta energy: -202.091 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2248.632669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.632669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.562432 (E_RNA) where: Base-Base interactions energy: -1567.717 where: short stacking energy: -635.891 Base-Backbone interact. energy: -4.115 local terms energy: -689.730292 where: bonds (distance) C4'-P energy: -126.610 bonds (distance) P-C4' energy: -150.259 flat angles C4'-P-C4' energy: -159.386 flat angles P-C4'-P energy: -79.808 tors. eta vs tors. theta energy: -173.667 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -2164.453743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.453743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.147573 (E_RNA) where: Base-Base interactions energy: -1503.265 where: short stacking energy: -619.776 Base-Backbone interact. energy: 2.083 local terms energy: -671.966195 where: bonds (distance) C4'-P energy: -135.404 bonds (distance) P-C4' energy: -134.996 flat angles C4'-P-C4' energy: -154.902 flat angles P-C4'-P energy: -75.549 tors. eta vs tors. theta energy: -171.116 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1963.259318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.259318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.778821 (E_RNA) where: Base-Base interactions energy: -1368.072 where: short stacking energy: -551.456 Base-Backbone interact. energy: 6.259 local terms energy: -608.965858 where: bonds (distance) C4'-P energy: -120.290 bonds (distance) P-C4' energy: -122.623 flat angles C4'-P-C4' energy: -133.737 flat angles P-C4'-P energy: -88.018 tors. eta vs tors. theta energy: -144.296 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1759.147495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.147495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.237776 (E_RNA) where: Base-Base interactions energy: -1211.446 where: short stacking energy: -486.298 Base-Backbone interact. energy: 3.003 local terms energy: -566.794750 where: bonds (distance) C4'-P energy: -121.838 bonds (distance) P-C4' energy: -123.588 flat angles C4'-P-C4' energy: -130.907 flat angles P-C4'-P energy: -87.070 tors. eta vs tors. theta energy: -103.390 Dist. restrs. and SS energy: 16.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1756.331980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.331980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.311895 (E_RNA) where: Base-Base interactions energy: -1214.384 where: short stacking energy: -484.895 Base-Backbone interact. energy: -0.412 local terms energy: -557.515560 where: bonds (distance) C4'-P energy: -125.499 bonds (distance) P-C4' energy: -132.452 flat angles C4'-P-C4' energy: -112.003 flat angles P-C4'-P energy: -73.158 tors. eta vs tors. theta energy: -114.404 Dist. restrs. and SS energy: 15.980 (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: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2778.948416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.948416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.004419 (E_RNA) where: Base-Base interactions energy: -1910.010 where: short stacking energy: -828.006 Base-Backbone interact. energy: -1.852 local terms energy: -868.142428 where: bonds (distance) C4'-P energy: -143.766 bonds (distance) P-C4' energy: -164.043 flat angles C4'-P-C4' energy: -177.531 flat angles P-C4'-P energy: -127.019 tors. eta vs tors. theta energy: -255.783 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: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2695.949639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.949639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.134514 (E_RNA) where: Base-Base interactions energy: -1900.311 where: short stacking energy: -778.460 Base-Backbone interact. energy: 1.010 local terms energy: -800.833913 where: bonds (distance) C4'-P energy: -129.875 bonds (distance) P-C4' energy: -146.325 flat angles C4'-P-C4' energy: -164.637 flat angles P-C4'-P energy: -129.188 tors. eta vs tors. theta energy: -230.809 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2605.583806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.583806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.432647 (E_RNA) where: Base-Base interactions energy: -1802.201 where: short stacking energy: -750.276 Base-Backbone interact. energy: -2.272 local terms energy: -809.959441 where: bonds (distance) C4'-P energy: -155.068 bonds (distance) P-C4' energy: -148.543 flat angles C4'-P-C4' energy: -170.435 flat angles P-C4'-P energy: -110.301 tors. eta vs tors. theta energy: -225.613 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2449.552647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.552647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.791650 (E_RNA) where: Base-Base interactions energy: -1704.217 where: short stacking energy: -699.249 Base-Backbone interact. energy: -1.936 local terms energy: -745.638984 where: bonds (distance) C4'-P energy: -141.625 bonds (distance) P-C4' energy: -145.995 flat angles C4'-P-C4' energy: -160.255 flat angles P-C4'-P energy: -99.281 tors. eta vs tors. theta energy: -198.482 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2384.728326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.728326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.296141 (E_RNA) where: Base-Base interactions energy: -1658.719 where: short stacking energy: -691.843 Base-Backbone interact. energy: -1.785 local terms energy: -726.792748 where: bonds (distance) C4'-P energy: -145.803 bonds (distance) P-C4' energy: -120.759 flat angles C4'-P-C4' energy: -154.397 flat angles P-C4'-P energy: -110.375 tors. eta vs tors. theta energy: -195.458 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2242.304853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.304853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.435995 (E_RNA) where: Base-Base interactions energy: -1566.171 where: short stacking energy: -636.313 Base-Backbone interact. energy: 1.980 local terms energy: -684.244860 where: bonds (distance) C4'-P energy: -132.049 bonds (distance) P-C4' energy: -123.797 flat angles C4'-P-C4' energy: -153.773 flat angles P-C4'-P energy: -84.464 tors. eta vs tors. theta energy: -190.162 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -2182.683286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.683286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.980384 (E_RNA) where: Base-Base interactions energy: -1524.721 where: short stacking energy: -616.010 Base-Backbone interact. energy: -2.330 local terms energy: -663.928970 where: bonds (distance) C4'-P energy: -127.119 bonds (distance) P-C4' energy: -129.279 flat angles C4'-P-C4' energy: -143.699 flat angles P-C4'-P energy: -103.312 tors. eta vs tors. theta energy: -160.521 Dist. restrs. and SS energy: 8.297 (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: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1960.713903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.713903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.802533 (E_RNA) where: Base-Base interactions energy: -1332.320 where: short stacking energy: -532.551 Base-Backbone interact. energy: -5.366 local terms energy: -634.116034 where: bonds (distance) C4'-P energy: -127.809 bonds (distance) P-C4' energy: -134.888 flat angles C4'-P-C4' energy: -138.111 flat angles P-C4'-P energy: -94.674 tors. eta vs tors. theta energy: -138.635 Dist. restrs. and SS energy: 11.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1851.462674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.462674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.899073 (E_RNA) where: Base-Base interactions energy: -1279.431 where: short stacking energy: -524.870 Base-Backbone interact. energy: -3.160 local terms energy: -582.307766 where: bonds (distance) C4'-P energy: -135.899 bonds (distance) P-C4' energy: -114.516 flat angles C4'-P-C4' energy: -118.933 flat angles P-C4'-P energy: -81.104 tors. eta vs tors. theta energy: -131.856 Dist. restrs. and SS energy: 13.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1773.737101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.737101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.539358 (E_RNA) where: Base-Base interactions energy: -1214.236 where: short stacking energy: -490.885 Base-Backbone interact. energy: 3.003 local terms energy: -572.305774 where: bonds (distance) C4'-P energy: -120.743 bonds (distance) P-C4' energy: -123.102 flat angles C4'-P-C4' energy: -125.373 flat angles P-C4'-P energy: -78.593 tors. eta vs tors. theta energy: -124.495 Dist. restrs. and SS energy: 9.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2802.093500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.093500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.719332 (E_RNA) where: Base-Base interactions energy: -1953.928 where: short stacking energy: -845.451 Base-Backbone interact. energy: -4.156 local terms energy: -845.635536 where: bonds (distance) C4'-P energy: -167.190 bonds (distance) P-C4' energy: -151.186 flat angles C4'-P-C4' energy: -174.205 flat angles P-C4'-P energy: -109.454 tors. eta vs tors. theta energy: -243.601 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2677.943657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.943657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.861129 (E_RNA) where: Base-Base interactions energy: -1887.787 where: short stacking energy: -784.973 Base-Backbone interact. energy: 2.409 local terms energy: -796.483068 where: bonds (distance) C4'-P energy: -147.715 bonds (distance) P-C4' energy: -139.985 flat angles C4'-P-C4' energy: -170.314 flat angles P-C4'-P energy: -108.489 tors. eta vs tors. theta energy: -229.981 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2607.975825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.975825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.035879 (E_RNA) where: Base-Base interactions energy: -1813.528 where: short stacking energy: -719.740 Base-Backbone interact. energy: -3.662 local terms energy: -797.846011 where: bonds (distance) C4'-P energy: -131.989 bonds (distance) P-C4' energy: -144.668 flat angles C4'-P-C4' energy: -183.712 flat angles P-C4'-P energy: -115.072 tors. eta vs tors. theta energy: -222.406 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2458.257471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.257471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.922088 (E_RNA) where: Base-Base interactions energy: -1680.344 where: short stacking energy: -704.706 Base-Backbone interact. energy: 1.413 local terms energy: -781.990248 where: bonds (distance) C4'-P energy: -136.791 bonds (distance) P-C4' energy: -157.316 flat angles C4'-P-C4' energy: -163.535 flat angles P-C4'-P energy: -113.903 tors. eta vs tors. theta energy: -210.444 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2383.455714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.455714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.884233 (E_RNA) where: Base-Base interactions energy: -1674.154 where: short stacking energy: -705.138 Base-Backbone interact. energy: -1.865 local terms energy: -712.864780 where: bonds (distance) C4'-P energy: -134.333 bonds (distance) P-C4' energy: -139.313 flat angles C4'-P-C4' energy: -146.234 flat angles P-C4'-P energy: -91.586 tors. eta vs tors. theta energy: -201.397 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2206.732345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.732345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.249841 (E_RNA) where: Base-Base interactions energy: -1532.692 where: short stacking energy: -626.378 Base-Backbone interact. energy: -1.158 local terms energy: -681.400728 where: bonds (distance) C4'-P energy: -133.571 bonds (distance) P-C4' energy: -141.920 flat angles C4'-P-C4' energy: -149.281 flat angles P-C4'-P energy: -78.784 tors. eta vs tors. theta energy: -177.844 Dist. restrs. and SS energy: 8.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -2120.295957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.295957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.187042 (E_RNA) where: Base-Base interactions energy: -1477.400 where: short stacking energy: -601.449 Base-Backbone interact. energy: -0.493 local terms energy: -653.294740 where: bonds (distance) C4'-P energy: -126.630 bonds (distance) P-C4' energy: -110.565 flat angles C4'-P-C4' energy: -153.510 flat angles P-C4'-P energy: -85.126 tors. eta vs tors. theta energy: -177.463 Dist. restrs. and SS energy: 10.891 (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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1969.503892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.503892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.805105 (E_RNA) where: Base-Base interactions energy: -1362.655 where: short stacking energy: -546.456 Base-Backbone interact. energy: -4.052 local terms energy: -613.097764 where: bonds (distance) C4'-P energy: -125.443 bonds (distance) P-C4' energy: -149.302 flat angles C4'-P-C4' energy: -131.319 flat angles P-C4'-P energy: -71.881 tors. eta vs tors. theta energy: -135.153 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1868.706474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.706474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.185301 (E_RNA) where: Base-Base interactions energy: -1274.670 where: short stacking energy: -533.749 Base-Backbone interact. energy: -1.703 local terms energy: -605.812008 where: bonds (distance) C4'-P energy: -142.344 bonds (distance) P-C4' energy: -105.445 flat angles C4'-P-C4' energy: -135.691 flat angles P-C4'-P energy: -84.221 tors. eta vs tors. theta energy: -138.111 Dist. restrs. and SS energy: 13.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1775.973751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.973751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.726234 (E_RNA) where: Base-Base interactions energy: -1247.514 where: short stacking energy: -508.026 Base-Backbone interact. energy: 4.001 local terms energy: -539.213620 where: bonds (distance) C4'-P energy: -116.992 bonds (distance) P-C4' energy: -101.520 flat angles C4'-P-C4' energy: -120.030 flat angles P-C4'-P energy: -64.439 tors. eta vs tors. theta energy: -136.232 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2800.182511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.182511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.107533 (E_RNA) where: Base-Base interactions energy: -1935.789 where: short stacking energy: -809.042 Base-Backbone interact. energy: -5.163 local terms energy: -861.155306 where: bonds (distance) C4'-P energy: -154.245 bonds (distance) P-C4' energy: -159.172 flat angles C4'-P-C4' energy: -184.399 flat angles P-C4'-P energy: -112.901 tors. eta vs tors. theta energy: -250.438 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: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2688.957122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.957122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.839634 (E_RNA) where: Base-Base interactions energy: -1874.940 where: short stacking energy: -775.017 Base-Backbone interact. energy: -3.618 local terms energy: -813.282145 where: bonds (distance) C4'-P energy: -136.948 bonds (distance) P-C4' energy: -145.130 flat angles C4'-P-C4' energy: -182.298 flat angles P-C4'-P energy: -116.068 tors. eta vs tors. theta energy: -232.839 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2607.449811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.449811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.856497 (E_RNA) where: Base-Base interactions energy: -1812.297 where: short stacking energy: -737.658 Base-Backbone interact. energy: -4.073 local terms energy: -802.486641 where: bonds (distance) C4'-P energy: -133.900 bonds (distance) P-C4' energy: -156.841 flat angles C4'-P-C4' energy: -175.064 flat angles P-C4'-P energy: -111.356 tors. eta vs tors. theta energy: -225.325 Dist. restrs. and SS energy: 11.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2509.523627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.523627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.267508 (E_RNA) where: Base-Base interactions energy: -1739.152 where: short stacking energy: -729.241 Base-Backbone interact. energy: -2.956 local terms energy: -769.160069 where: bonds (distance) C4'-P energy: -134.972 bonds (distance) P-C4' energy: -162.909 flat angles C4'-P-C4' energy: -161.429 flat angles P-C4'-P energy: -102.764 tors. eta vs tors. theta energy: -207.088 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2396.182455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.182455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.765737 (E_RNA) where: Base-Base interactions energy: -1654.282 where: short stacking energy: -658.331 Base-Backbone interact. energy: -2.926 local terms energy: -740.557400 where: bonds (distance) C4'-P energy: -146.011 bonds (distance) P-C4' energy: -138.921 flat angles C4'-P-C4' energy: -160.590 flat angles P-C4'-P energy: -104.443 tors. eta vs tors. theta energy: -190.593 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: 284 Temperature: 1.150000 Total energy: -2306.759442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.759442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.893197 (E_RNA) where: Base-Base interactions energy: -1602.801 where: short stacking energy: -649.244 Base-Backbone interact. energy: -2.018 local terms energy: -712.073742 where: bonds (distance) C4'-P energy: -140.473 bonds (distance) P-C4' energy: -133.639 flat angles C4'-P-C4' energy: -160.991 flat angles P-C4'-P energy: -88.448 tors. eta vs tors. theta energy: -188.523 Dist. restrs. and SS energy: 10.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -2054.070016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.070016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.074582 (E_RNA) where: Base-Base interactions energy: -1387.887 where: short stacking energy: -563.832 Base-Backbone interact. energy: 4.129 local terms energy: -679.316291 where: bonds (distance) C4'-P energy: -139.195 bonds (distance) P-C4' energy: -143.272 flat angles C4'-P-C4' energy: -146.686 flat angles P-C4'-P energy: -98.776 tors. eta vs tors. theta energy: -151.387 Dist. restrs. and SS energy: 9.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1955.538178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.538178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.040123 (E_RNA) where: Base-Base interactions energy: -1324.691 where: short stacking energy: -543.898 Base-Backbone interact. energy: 0.605 local terms energy: -636.954380 where: bonds (distance) C4'-P energy: -94.714 bonds (distance) P-C4' energy: -140.680 flat angles C4'-P-C4' energy: -153.171 flat angles P-C4'-P energy: -95.090 tors. eta vs tors. theta energy: -153.299 Dist. restrs. and SS energy: 5.502 (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: 284 Temperature: 1.300000 Total energy: -1862.652002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.652002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.307702 (E_RNA) where: Base-Base interactions energy: -1243.372 where: short stacking energy: -483.743 Base-Backbone interact. energy: 6.073 local terms energy: -634.009317 where: bonds (distance) C4'-P energy: -117.653 bonds (distance) P-C4' energy: -141.102 flat angles C4'-P-C4' energy: -133.574 flat angles P-C4'-P energy: -105.148 tors. eta vs tors. theta energy: -136.534 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1729.691725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.691725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.986251 (E_RNA) where: Base-Base interactions energy: -1166.501 where: short stacking energy: -472.699 Base-Backbone interact. energy: -0.408 local terms energy: -571.076662 where: bonds (distance) C4'-P energy: -130.029 bonds (distance) P-C4' energy: -125.071 flat angles C4'-P-C4' energy: -119.486 flat angles P-C4'-P energy: -82.414 tors. eta vs tors. theta energy: -114.076 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2794.493358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.493358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.165895 (E_RNA) where: Base-Base interactions energy: -1912.180 where: short stacking energy: -844.586 Base-Backbone interact. energy: -5.080 local terms energy: -879.905833 where: bonds (distance) C4'-P energy: -160.526 bonds (distance) P-C4' energy: -150.121 flat angles C4'-P-C4' energy: -191.910 flat angles P-C4'-P energy: -123.827 tors. eta vs tors. theta energy: -253.521 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2665.316779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.316779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.923229 (E_RNA) where: Base-Base interactions energy: -1860.357 where: short stacking energy: -756.879 Base-Backbone interact. energy: -2.574 local terms energy: -806.992091 where: bonds (distance) C4'-P energy: -146.108 bonds (distance) P-C4' energy: -160.521 flat angles C4'-P-C4' energy: -170.121 flat angles P-C4'-P energy: -120.323 tors. eta vs tors. theta energy: -209.918 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2597.793201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.793201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.383544 (E_RNA) where: Base-Base interactions energy: -1838.862 where: short stacking energy: -748.258 Base-Backbone interact. energy: -4.704 local terms energy: -764.817332 where: bonds (distance) C4'-P energy: -134.775 bonds (distance) P-C4' energy: -148.878 flat angles C4'-P-C4' energy: -161.835 flat angles P-C4'-P energy: -100.366 tors. eta vs tors. theta energy: -218.964 Dist. restrs. and SS energy: 10.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2531.851041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.851041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.155084 (E_RNA) where: Base-Base interactions energy: -1770.889 where: short stacking energy: -718.216 Base-Backbone interact. energy: -2.526 local terms energy: -760.739828 where: bonds (distance) C4'-P energy: -141.269 bonds (distance) P-C4' energy: -126.274 flat angles C4'-P-C4' energy: -167.992 flat angles P-C4'-P energy: -110.801 tors. eta vs tors. theta energy: -214.405 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: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2367.195280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.195280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.270096 (E_RNA) where: Base-Base interactions energy: -1628.343 where: short stacking energy: -664.230 Base-Backbone interact. energy: -2.638 local terms energy: -739.289941 where: bonds (distance) C4'-P energy: -130.909 bonds (distance) P-C4' energy: -152.720 flat angles C4'-P-C4' energy: -162.617 flat angles P-C4'-P energy: -117.636 tors. eta vs tors. theta energy: -175.407 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: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -2252.101057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.101057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.437899 (E_RNA) where: Base-Base interactions energy: -1559.181 where: short stacking energy: -627.256 Base-Backbone interact. energy: -0.806 local terms energy: -700.450981 where: bonds (distance) C4'-P energy: -135.680 bonds (distance) P-C4' energy: -120.016 flat angles C4'-P-C4' energy: -164.509 flat angles P-C4'-P energy: -95.801 tors. eta vs tors. theta energy: -184.445 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -2091.882108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.882108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.505691 (E_RNA) where: Base-Base interactions energy: -1459.369 where: short stacking energy: -581.263 Base-Backbone interact. energy: 6.568 local terms energy: -645.704599 where: bonds (distance) C4'-P energy: -114.791 bonds (distance) P-C4' energy: -138.405 flat angles C4'-P-C4' energy: -154.298 flat angles P-C4'-P energy: -89.450 tors. eta vs tors. theta energy: -148.760 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1974.494493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.494493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.210535 (E_RNA) where: Base-Base interactions energy: -1367.116 where: short stacking energy: -557.330 Base-Backbone interact. energy: 3.624 local terms energy: -620.718101 where: bonds (distance) C4'-P energy: -110.356 bonds (distance) P-C4' energy: -116.546 flat angles C4'-P-C4' energy: -162.384 flat angles P-C4'-P energy: -75.798 tors. eta vs tors. theta energy: -155.634 Dist. restrs. and SS energy: 9.716 (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: 285 Temperature: 1.300000 Total energy: -1836.433416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.433416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.257563 (E_RNA) where: Base-Base interactions energy: -1252.957 where: short stacking energy: -517.598 Base-Backbone interact. energy: -1.940 local terms energy: -595.360767 where: bonds (distance) C4'-P energy: -111.613 bonds (distance) P-C4' energy: -139.078 flat angles C4'-P-C4' energy: -126.012 flat angles P-C4'-P energy: -80.947 tors. eta vs tors. theta energy: -137.711 Dist. restrs. and SS energy: 13.824 (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: 285 Temperature: 1.350000 Total energy: -1766.968433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.968433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.042631 (E_RNA) where: Base-Base interactions energy: -1207.043 where: short stacking energy: -469.651 Base-Backbone interact. energy: -2.756 local terms energy: -573.243051 where: bonds (distance) C4'-P energy: -124.672 bonds (distance) P-C4' energy: -123.756 flat angles C4'-P-C4' energy: -123.690 flat angles P-C4'-P energy: -90.358 tors. eta vs tors. theta energy: -110.766 Dist. restrs. and SS energy: 16.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2798.836455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.836455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.278238 (E_RNA) where: Base-Base interactions energy: -1899.809 where: short stacking energy: -835.724 Base-Backbone interact. energy: -1.713 local terms energy: -898.755937 where: bonds (distance) C4'-P energy: -148.900 bonds (distance) P-C4' energy: -159.999 flat angles C4'-P-C4' energy: -188.823 flat angles P-C4'-P energy: -142.631 tors. eta vs tors. theta energy: -258.402 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2661.237735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.237735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.523665 (E_RNA) where: Base-Base interactions energy: -1849.517 where: short stacking energy: -775.166 Base-Backbone interact. energy: -0.417 local terms energy: -816.589775 where: bonds (distance) C4'-P energy: -144.414 bonds (distance) P-C4' energy: -164.049 flat angles C4'-P-C4' energy: -167.245 flat angles P-C4'-P energy: -124.240 tors. eta vs tors. theta energy: -216.641 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2615.283483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.283483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.443787 (E_RNA) where: Base-Base interactions energy: -1815.770 where: short stacking energy: -719.894 Base-Backbone interact. energy: -4.613 local terms energy: -802.060487 where: bonds (distance) C4'-P energy: -152.354 bonds (distance) P-C4' energy: -137.312 flat angles C4'-P-C4' energy: -180.195 flat angles P-C4'-P energy: -109.123 tors. eta vs tors. theta energy: -223.077 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: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2567.663461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.663461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.610443 (E_RNA) where: Base-Base interactions energy: -1806.669 where: short stacking energy: -760.316 Base-Backbone interact. energy: -3.690 local terms energy: -760.251762 where: bonds (distance) C4'-P energy: -145.296 bonds (distance) P-C4' energy: -130.051 flat angles C4'-P-C4' energy: -162.452 flat angles P-C4'-P energy: -112.889 tors. eta vs tors. theta energy: -209.564 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2392.225410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.225410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.727952 (E_RNA) where: Base-Base interactions energy: -1679.164 where: short stacking energy: -673.796 Base-Backbone interact. energy: 1.591 local terms energy: -717.155155 where: bonds (distance) C4'-P energy: -137.486 bonds (distance) P-C4' energy: -127.145 flat angles C4'-P-C4' energy: -156.917 flat angles P-C4'-P energy: -101.513 tors. eta vs tors. theta energy: -194.094 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: 286 Temperature: 1.150000 Total energy: -2260.657658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.657658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.289839 (E_RNA) where: Base-Base interactions energy: -1618.162 where: short stacking energy: -655.554 Base-Backbone interact. energy: -4.786 local terms energy: -647.341712 where: bonds (distance) C4'-P energy: -105.699 bonds (distance) P-C4' energy: -131.311 flat angles C4'-P-C4' energy: -157.111 flat angles P-C4'-P energy: -72.546 tors. eta vs tors. theta energy: -180.674 Dist. restrs. and SS energy: 9.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2092.833593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.833593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.017607 (E_RNA) where: Base-Base interactions energy: -1433.635 where: short stacking energy: -615.161 Base-Backbone interact. energy: -4.961 local terms energy: -664.421271 where: bonds (distance) C4'-P energy: -132.043 bonds (distance) P-C4' energy: -120.926 flat angles C4'-P-C4' energy: -152.787 flat angles P-C4'-P energy: -89.260 tors. eta vs tors. theta energy: -169.406 Dist. restrs. and SS energy: 10.184 (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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1993.012420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.012420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.504575 (E_RNA) where: Base-Base interactions energy: -1385.131 where: short stacking energy: -574.617 Base-Backbone interact. energy: 3.718 local terms energy: -618.091777 where: bonds (distance) C4'-P energy: -134.690 bonds (distance) P-C4' energy: -123.966 flat angles C4'-P-C4' energy: -121.950 flat angles P-C4'-P energy: -81.948 tors. eta vs tors. theta energy: -155.537 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1823.136646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.136646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.792250 (E_RNA) where: Base-Base interactions energy: -1259.369 where: short stacking energy: -520.353 Base-Backbone interact. energy: 0.144 local terms energy: -582.567193 where: bonds (distance) C4'-P energy: -111.237 bonds (distance) P-C4' energy: -117.968 flat angles C4'-P-C4' energy: -136.111 flat angles P-C4'-P energy: -90.945 tors. eta vs tors. theta energy: -126.306 Dist. restrs. and SS energy: 18.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1764.944949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.944949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.984296 (E_RNA) where: Base-Base interactions energy: -1221.832 where: short stacking energy: -501.637 Base-Backbone interact. energy: 1.883 local terms energy: -562.035190 where: bonds (distance) C4'-P energy: -116.214 bonds (distance) P-C4' energy: -117.662 flat angles C4'-P-C4' energy: -112.940 flat angles P-C4'-P energy: -85.223 tors. eta vs tors. theta energy: -129.996 Dist. restrs. and SS energy: 17.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2790.631831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.631831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.292648 (E_RNA) where: Base-Base interactions energy: -1934.003 where: short stacking energy: -833.616 Base-Backbone interact. energy: -4.474 local terms energy: -853.815737 where: bonds (distance) C4'-P energy: -136.857 bonds (distance) P-C4' energy: -148.606 flat angles C4'-P-C4' energy: -187.448 flat angles P-C4'-P energy: -129.699 tors. eta vs tors. theta energy: -251.206 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2657.580354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.580354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.771345 (E_RNA) where: Base-Base interactions energy: -1833.838 where: short stacking energy: -748.545 Base-Backbone interact. energy: -7.549 local terms energy: -823.384493 where: bonds (distance) C4'-P energy: -147.340 bonds (distance) P-C4' energy: -160.216 flat angles C4'-P-C4' energy: -162.130 flat angles P-C4'-P energy: -127.812 tors. eta vs tors. theta energy: -225.886 Dist. restrs. and SS energy: 7.191 (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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2623.971827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.971827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.238465 (E_RNA) where: Base-Base interactions energy: -1834.359 where: short stacking energy: -743.401 Base-Backbone interact. energy: -1.234 local terms energy: -790.645381 where: bonds (distance) C4'-P energy: -136.902 bonds (distance) P-C4' energy: -143.866 flat angles C4'-P-C4' energy: -180.221 flat angles P-C4'-P energy: -115.525 tors. eta vs tors. theta energy: -214.132 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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2506.756343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.756343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.805148 (E_RNA) where: Base-Base interactions energy: -1747.294 where: short stacking energy: -729.822 Base-Backbone interact. energy: -0.887 local terms energy: -761.624498 where: bonds (distance) C4'-P energy: -143.303 bonds (distance) P-C4' energy: -129.925 flat angles C4'-P-C4' energy: -162.315 flat angles P-C4'-P energy: -112.599 tors. eta vs tors. theta energy: -213.481 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2375.438812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.438812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.016921 (E_RNA) where: Base-Base interactions energy: -1654.909 where: short stacking energy: -675.455 Base-Backbone interact. energy: 2.990 local terms energy: -730.098625 where: bonds (distance) C4'-P energy: -130.763 bonds (distance) P-C4' energy: -138.509 flat angles C4'-P-C4' energy: -164.467 flat angles P-C4'-P energy: -106.406 tors. eta vs tors. theta energy: -189.953 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2265.486015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.486015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.999316 (E_RNA) where: Base-Base interactions energy: -1574.966 where: short stacking energy: -664.661 Base-Backbone interact. energy: -3.629 local terms energy: -692.404207 where: bonds (distance) C4'-P energy: -132.061 bonds (distance) P-C4' energy: -110.241 flat angles C4'-P-C4' energy: -144.639 flat angles P-C4'-P energy: -103.800 tors. eta vs tors. theta energy: -201.662 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2073.218923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.218923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.549297 (E_RNA) where: Base-Base interactions energy: -1439.707 where: short stacking energy: -601.363 Base-Backbone interact. energy: -1.437 local terms energy: -643.405525 where: bonds (distance) C4'-P energy: -129.702 bonds (distance) P-C4' energy: -122.466 flat angles C4'-P-C4' energy: -137.756 flat angles P-C4'-P energy: -89.317 tors. eta vs tors. theta energy: -164.165 Dist. restrs. and SS energy: 11.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1991.802507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.802507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.701515 (E_RNA) where: Base-Base interactions energy: -1361.464 where: short stacking energy: -550.823 Base-Backbone interact. energy: 0.934 local terms energy: -639.171527 where: bonds (distance) C4'-P energy: -120.838 bonds (distance) P-C4' energy: -135.126 flat angles C4'-P-C4' energy: -141.155 flat angles P-C4'-P energy: -83.081 tors. eta vs tors. theta energy: -158.972 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1817.670338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.670338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.385719 (E_RNA) where: Base-Base interactions energy: -1274.411 where: short stacking energy: -509.875 Base-Backbone interact. energy: 0.262 local terms energy: -550.237148 where: bonds (distance) C4'-P energy: -91.879 bonds (distance) P-C4' energy: -126.414 flat angles C4'-P-C4' energy: -136.159 flat angles P-C4'-P energy: -77.712 tors. eta vs tors. theta energy: -118.073 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1674.979043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.979043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.322624 (E_RNA) where: Base-Base interactions energy: -1172.500 where: short stacking energy: -484.191 Base-Backbone interact. energy: -0.763 local terms energy: -530.059342 where: bonds (distance) C4'-P energy: -90.228 bonds (distance) P-C4' energy: -121.738 flat angles C4'-P-C4' energy: -139.394 flat angles P-C4'-P energy: -73.266 tors. eta vs tors. theta energy: -105.433 Dist. restrs. and SS energy: 28.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2796.470280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.470280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.579284 (E_RNA) where: Base-Base interactions energy: -1933.799 where: short stacking energy: -838.994 Base-Backbone interact. energy: 0.338 local terms energy: -864.117727 where: bonds (distance) C4'-P energy: -150.343 bonds (distance) P-C4' energy: -155.544 flat angles C4'-P-C4' energy: -189.626 flat angles P-C4'-P energy: -114.616 tors. eta vs tors. theta energy: -253.989 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2659.746035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.746035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.598423 (E_RNA) where: Base-Base interactions energy: -1854.213 where: short stacking energy: -779.038 Base-Backbone interact. energy: -4.860 local terms energy: -809.525220 where: bonds (distance) C4'-P energy: -146.275 bonds (distance) P-C4' energy: -142.399 flat angles C4'-P-C4' energy: -164.942 flat angles P-C4'-P energy: -123.197 tors. eta vs tors. theta energy: -232.712 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2594.357760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.357760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.917961 (E_RNA) where: Base-Base interactions energy: -1813.488 where: short stacking energy: -734.389 Base-Backbone interact. energy: 2.970 local terms energy: -786.399995 where: bonds (distance) C4'-P energy: -151.281 bonds (distance) P-C4' energy: -137.745 flat angles C4'-P-C4' energy: -185.783 flat angles P-C4'-P energy: -106.085 tors. eta vs tors. theta energy: -205.505 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: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2503.232647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.232647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.684030 (E_RNA) where: Base-Base interactions energy: -1732.910 where: short stacking energy: -721.922 Base-Backbone interact. energy: -0.783 local terms energy: -770.990793 where: bonds (distance) C4'-P energy: -136.939 bonds (distance) P-C4' energy: -136.173 flat angles C4'-P-C4' energy: -166.579 flat angles P-C4'-P energy: -108.629 tors. eta vs tors. theta energy: -222.670 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2423.339638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.339638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.325050 (E_RNA) where: Base-Base interactions energy: -1689.839 where: short stacking energy: -684.123 Base-Backbone interact. energy: -3.701 local terms energy: -731.784944 where: bonds (distance) C4'-P energy: -128.266 bonds (distance) P-C4' energy: -150.288 flat angles C4'-P-C4' energy: -161.014 flat angles P-C4'-P energy: -103.600 tors. eta vs tors. theta energy: -188.618 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2279.636548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.636548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.396387 (E_RNA) where: Base-Base interactions energy: -1561.350 where: short stacking energy: -627.801 Base-Backbone interact. energy: -0.668 local terms energy: -721.378683 where: bonds (distance) C4'-P energy: -139.197 bonds (distance) P-C4' energy: -140.973 flat angles C4'-P-C4' energy: -157.374 flat angles P-C4'-P energy: -106.369 tors. eta vs tors. theta energy: -177.466 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -2096.466851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.466851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.323354 (E_RNA) where: Base-Base interactions energy: -1475.260 where: short stacking energy: -615.815 Base-Backbone interact. energy: -2.345 local terms energy: -629.717670 where: bonds (distance) C4'-P energy: -110.852 bonds (distance) P-C4' energy: -123.772 flat angles C4'-P-C4' energy: -146.287 flat angles P-C4'-P energy: -85.283 tors. eta vs tors. theta energy: -163.525 Dist. restrs. and SS energy: 10.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1976.003365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.003365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.703135 (E_RNA) where: Base-Base interactions energy: -1374.057 where: short stacking energy: -556.103 Base-Backbone interact. energy: -6.858 local terms energy: -603.787638 where: bonds (distance) C4'-P energy: -112.703 bonds (distance) P-C4' energy: -124.877 flat angles C4'-P-C4' energy: -131.274 flat angles P-C4'-P energy: -91.685 tors. eta vs tors. theta energy: -143.249 Dist. restrs. and SS energy: 8.700 (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: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1821.641839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.641839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.268338 (E_RNA) where: Base-Base interactions energy: -1230.705 where: short stacking energy: -507.694 Base-Backbone interact. energy: 0.235 local terms energy: -603.798905 where: bonds (distance) C4'-P energy: -119.197 bonds (distance) P-C4' energy: -138.372 flat angles C4'-P-C4' energy: -140.885 flat angles P-C4'-P energy: -83.877 tors. eta vs tors. theta energy: -121.468 Dist. restrs. and SS energy: 12.626 (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: 288 Temperature: 1.350000 Total energy: -1653.236056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.236056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.234124 (E_RNA) where: Base-Base interactions energy: -1151.252 where: short stacking energy: -456.232 Base-Backbone interact. energy: 7.306 local terms energy: -530.287555 where: bonds (distance) C4'-P energy: -110.328 bonds (distance) P-C4' energy: -131.067 flat angles C4'-P-C4' energy: -114.235 flat angles P-C4'-P energy: -78.612 tors. eta vs tors. theta energy: -96.045 Dist. restrs. and SS energy: 20.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2783.308928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.308928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.467019 (E_RNA) where: Base-Base interactions energy: -1945.851 where: short stacking energy: -836.507 Base-Backbone interact. energy: -3.377 local terms energy: -835.239506 where: bonds (distance) C4'-P energy: -135.591 bonds (distance) P-C4' energy: -161.404 flat angles C4'-P-C4' energy: -176.990 flat angles P-C4'-P energy: -112.297 tors. eta vs tors. theta energy: -248.958 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: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2652.425936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.425936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.053695 (E_RNA) where: Base-Base interactions energy: -1871.455 where: short stacking energy: -779.949 Base-Backbone interact. energy: -3.056 local terms energy: -786.542542 where: bonds (distance) C4'-P energy: -147.555 bonds (distance) P-C4' energy: -156.652 flat angles C4'-P-C4' energy: -166.705 flat angles P-C4'-P energy: -90.946 tors. eta vs tors. theta energy: -224.685 Dist. restrs. and SS energy: 8.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2610.749764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.749764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.757980 (E_RNA) where: Base-Base interactions energy: -1851.318 where: short stacking energy: -742.027 Base-Backbone interact. energy: 6.269 local terms energy: -767.708685 where: bonds (distance) C4'-P energy: -145.790 bonds (distance) P-C4' energy: -146.987 flat angles C4'-P-C4' energy: -166.048 flat angles P-C4'-P energy: -106.362 tors. eta vs tors. theta energy: -202.522 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2519.771121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.771121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.575562 (E_RNA) where: Base-Base interactions energy: -1765.757 where: short stacking energy: -754.501 Base-Backbone interact. energy: -4.638 local terms energy: -752.180316 where: bonds (distance) C4'-P energy: -114.237 bonds (distance) P-C4' energy: -140.612 flat angles C4'-P-C4' energy: -168.447 flat angles P-C4'-P energy: -97.827 tors. eta vs tors. theta energy: -231.057 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2372.755474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.755474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.024000 (E_RNA) where: Base-Base interactions energy: -1664.510 where: short stacking energy: -684.720 Base-Backbone interact. energy: 0.165 local terms energy: -711.679530 where: bonds (distance) C4'-P energy: -126.893 bonds (distance) P-C4' energy: -143.446 flat angles C4'-P-C4' energy: -158.024 flat angles P-C4'-P energy: -89.847 tors. eta vs tors. theta energy: -193.470 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2280.768065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.768065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.986346 (E_RNA) where: Base-Base interactions energy: -1603.788 where: short stacking energy: -648.271 Base-Backbone interact. energy: -1.110 local terms energy: -681.088155 where: bonds (distance) C4'-P energy: -118.624 bonds (distance) P-C4' energy: -124.291 flat angles C4'-P-C4' energy: -154.845 flat angles P-C4'-P energy: -91.621 tors. eta vs tors. theta energy: -191.707 Dist. restrs. and SS energy: 5.218 (S_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: 289 Temperature: 1.200000 Total energy: -2143.059665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.059665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.295215 (E_RNA) where: Base-Base interactions energy: -1475.754 where: short stacking energy: -621.137 Base-Backbone interact. energy: 2.284 local terms energy: -677.825267 where: bonds (distance) C4'-P energy: -132.053 bonds (distance) P-C4' energy: -142.338 flat angles C4'-P-C4' energy: -128.733 flat angles P-C4'-P energy: -92.299 tors. eta vs tors. theta energy: -182.402 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -2006.486694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.486694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.862866 (E_RNA) where: Base-Base interactions energy: -1361.633 where: short stacking energy: -545.838 Base-Backbone interact. energy: -4.442 local terms energy: -647.788524 where: bonds (distance) C4'-P energy: -132.951 bonds (distance) P-C4' energy: -142.583 flat angles C4'-P-C4' energy: -147.444 flat angles P-C4'-P energy: -80.704 tors. eta vs tors. theta energy: -144.106 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1766.085023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.085023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.163192 (E_RNA) where: Base-Base interactions energy: -1206.838 where: short stacking energy: -492.053 Base-Backbone interact. energy: -4.218 local terms energy: -564.107548 where: bonds (distance) C4'-P energy: -125.624 bonds (distance) P-C4' energy: -116.683 flat angles C4'-P-C4' energy: -127.405 flat angles P-C4'-P energy: -77.296 tors. eta vs tors. theta energy: -117.099 Dist. restrs. and SS energy: 9.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1708.336973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.336973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.525003 (E_RNA) where: Base-Base interactions energy: -1155.324 where: short stacking energy: -487.980 Base-Backbone interact. energy: 4.445 local terms energy: -582.646279 where: bonds (distance) C4'-P energy: -119.414 bonds (distance) P-C4' energy: -130.885 flat angles C4'-P-C4' energy: -133.726 flat angles P-C4'-P energy: -75.882 tors. eta vs tors. theta energy: -122.740 Dist. restrs. and SS energy: 25.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2804.544378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.544378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.798504 (E_RNA) where: Base-Base interactions energy: -1940.962 where: short stacking energy: -819.454 Base-Backbone interact. energy: -0.762 local terms energy: -864.073992 where: bonds (distance) C4'-P energy: -167.030 bonds (distance) P-C4' energy: -142.949 flat angles C4'-P-C4' energy: -177.471 flat angles P-C4'-P energy: -133.120 tors. eta vs tors. theta energy: -243.504 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2643.759878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.759878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.606581 (E_RNA) where: Base-Base interactions energy: -1833.628 where: short stacking energy: -751.735 Base-Backbone interact. energy: -1.344 local terms energy: -815.634745 where: bonds (distance) C4'-P energy: -157.215 bonds (distance) P-C4' energy: -166.533 flat angles C4'-P-C4' energy: -170.271 flat angles P-C4'-P energy: -104.965 tors. eta vs tors. theta energy: -216.651 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2606.291069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.291069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.561225 (E_RNA) where: Base-Base interactions energy: -1832.435 where: short stacking energy: -743.638 Base-Backbone interact. energy: 10.873 local terms energy: -786.998806 where: bonds (distance) C4'-P energy: -149.469 bonds (distance) P-C4' energy: -152.505 flat angles C4'-P-C4' energy: -165.474 flat angles P-C4'-P energy: -114.834 tors. eta vs tors. theta energy: -204.719 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2482.982036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.982036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.623552 (E_RNA) where: Base-Base interactions energy: -1748.239 where: short stacking energy: -745.896 Base-Backbone interact. energy: -1.360 local terms energy: -736.025286 where: bonds (distance) C4'-P energy: -140.335 bonds (distance) P-C4' energy: -128.634 flat angles C4'-P-C4' energy: -153.098 flat angles P-C4'-P energy: -106.242 tors. eta vs tors. theta energy: -207.716 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2408.867536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.867536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.299781 (E_RNA) where: Base-Base interactions energy: -1674.150 where: short stacking energy: -678.974 Base-Backbone interact. energy: -3.568 local terms energy: -733.581436 where: bonds (distance) C4'-P energy: -127.419 bonds (distance) P-C4' energy: -137.026 flat angles C4'-P-C4' energy: -166.845 flat angles P-C4'-P energy: -96.015 tors. eta vs tors. theta energy: -206.276 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: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2275.139434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.139434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.867009 (E_RNA) where: Base-Base interactions energy: -1569.456 where: short stacking energy: -634.886 Base-Backbone interact. energy: -4.319 local terms energy: -708.091823 where: bonds (distance) C4'-P energy: -135.878 bonds (distance) P-C4' energy: -142.416 flat angles C4'-P-C4' energy: -157.063 flat angles P-C4'-P energy: -82.719 tors. eta vs tors. theta energy: -190.014 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -2132.411723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.411723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.789734 (E_RNA) where: Base-Base interactions energy: -1471.287 where: short stacking energy: -616.729 Base-Backbone interact. energy: -2.696 local terms energy: -668.806448 where: bonds (distance) C4'-P energy: -117.322 bonds (distance) P-C4' energy: -129.503 flat angles C4'-P-C4' energy: -158.130 flat angles P-C4'-P energy: -100.702 tors. eta vs tors. theta energy: -163.149 Dist. restrs. and SS energy: 10.378 (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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1961.272191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.272191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.984525 (E_RNA) where: Base-Base interactions energy: -1337.835 where: short stacking energy: -553.220 Base-Backbone interact. energy: 4.777 local terms energy: -635.926864 where: bonds (distance) C4'-P energy: -112.756 bonds (distance) P-C4' energy: -147.174 flat angles C4'-P-C4' energy: -146.512 flat angles P-C4'-P energy: -82.333 tors. eta vs tors. theta energy: -147.152 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: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1819.347284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.347284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.204468 (E_RNA) where: Base-Base interactions energy: -1232.763 where: short stacking energy: -491.630 Base-Backbone interact. energy: -0.024 local terms energy: -597.417232 where: bonds (distance) C4'-P energy: -125.934 bonds (distance) P-C4' energy: -122.990 flat angles C4'-P-C4' energy: -143.860 flat angles P-C4'-P energy: -86.125 tors. eta vs tors. theta energy: -118.509 Dist. restrs. and SS energy: 10.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1720.391102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.391102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.000168 (E_RNA) where: Base-Base interactions energy: -1185.673 where: short stacking energy: -481.027 Base-Backbone interact. energy: -3.717 local terms energy: -545.609949 where: bonds (distance) C4'-P energy: -103.872 bonds (distance) P-C4' energy: -116.529 flat angles C4'-P-C4' energy: -112.613 flat angles P-C4'-P energy: -85.426 tors. eta vs tors. theta energy: -127.171 Dist. restrs. and SS energy: 14.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2787.929835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.929835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.090948 (E_RNA) where: Base-Base interactions energy: -1925.887 where: short stacking energy: -836.237 Base-Backbone interact. energy: -2.965 local terms energy: -861.238884 where: bonds (distance) C4'-P energy: -152.105 bonds (distance) P-C4' energy: -156.417 flat angles C4'-P-C4' energy: -180.602 flat angles P-C4'-P energy: -123.361 tors. eta vs tors. theta energy: -248.753 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: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2668.567420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.567420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.047411 (E_RNA) where: Base-Base interactions energy: -1827.277 where: short stacking energy: -770.871 Base-Backbone interact. energy: -4.997 local terms energy: -844.773619 where: bonds (distance) C4'-P energy: -160.547 bonds (distance) P-C4' energy: -162.564 flat angles C4'-P-C4' energy: -175.485 flat angles P-C4'-P energy: -116.513 tors. eta vs tors. theta energy: -229.665 Dist. restrs. and SS energy: 8.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2632.679592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.679592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.827430 (E_RNA) where: Base-Base interactions energy: -1826.197 where: short stacking energy: -725.443 Base-Backbone interact. energy: 0.249 local terms energy: -808.878926 where: bonds (distance) C4'-P energy: -145.202 bonds (distance) P-C4' energy: -156.620 flat angles C4'-P-C4' energy: -181.200 flat angles P-C4'-P energy: -111.561 tors. eta vs tors. theta energy: -214.297 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: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2463.989866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.989866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.507778 (E_RNA) where: Base-Base interactions energy: -1721.572 where: short stacking energy: -714.220 Base-Backbone interact. energy: -4.088 local terms energy: -740.847821 where: bonds (distance) C4'-P energy: -122.043 bonds (distance) P-C4' energy: -135.364 flat angles C4'-P-C4' energy: -173.870 flat angles P-C4'-P energy: -99.492 tors. eta vs tors. theta energy: -210.079 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2420.920245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.920245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.874353 (E_RNA) where: Base-Base interactions energy: -1670.889 where: short stacking energy: -718.084 Base-Backbone interact. energy: -1.212 local terms energy: -751.773513 where: bonds (distance) C4'-P energy: -128.852 bonds (distance) P-C4' energy: -141.643 flat angles C4'-P-C4' energy: -161.203 flat angles P-C4'-P energy: -99.284 tors. eta vs tors. theta energy: -220.791 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: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2247.548336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.548336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.103893 (E_RNA) where: Base-Base interactions energy: -1570.761 where: short stacking energy: -624.293 Base-Backbone interact. energy: -3.245 local terms energy: -678.097803 where: bonds (distance) C4'-P energy: -142.544 bonds (distance) P-C4' energy: -136.825 flat angles C4'-P-C4' energy: -121.658 flat angles P-C4'-P energy: -99.944 tors. eta vs tors. theta energy: -177.127 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -2166.103406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.103406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.325114 (E_RNA) where: Base-Base interactions energy: -1490.902 where: short stacking energy: -611.676 Base-Backbone interact. energy: 1.412 local terms energy: -683.835091 where: bonds (distance) C4'-P energy: -133.554 bonds (distance) P-C4' energy: -127.595 flat angles C4'-P-C4' energy: -142.646 flat angles P-C4'-P energy: -85.236 tors. eta vs tors. theta energy: -194.803 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1996.146671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.146671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.027582 (E_RNA) where: Base-Base interactions energy: -1376.831 where: short stacking energy: -580.831 Base-Backbone interact. energy: 3.547 local terms energy: -629.743453 where: bonds (distance) C4'-P energy: -135.082 bonds (distance) P-C4' energy: -122.232 flat angles C4'-P-C4' energy: -131.384 flat angles P-C4'-P energy: -89.847 tors. eta vs tors. theta energy: -151.198 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1814.464692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.464692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.449140 (E_RNA) where: Base-Base interactions energy: -1257.249 where: short stacking energy: -507.614 Base-Backbone interact. energy: 3.664 local terms energy: -579.864176 where: bonds (distance) C4'-P energy: -130.657 bonds (distance) P-C4' energy: -109.469 flat angles C4'-P-C4' energy: -137.946 flat angles P-C4'-P energy: -66.631 tors. eta vs tors. theta energy: -135.162 Dist. restrs. and SS energy: 18.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1707.546902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.546902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.636466 (E_RNA) where: Base-Base interactions energy: -1173.304 where: short stacking energy: -470.031 Base-Backbone interact. energy: -0.007 local terms energy: -544.325157 where: bonds (distance) C4'-P energy: -128.668 bonds (distance) P-C4' energy: -105.813 flat angles C4'-P-C4' energy: -133.701 flat angles P-C4'-P energy: -71.366 tors. eta vs tors. theta energy: -104.777 Dist. restrs. and SS energy: 10.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2746.924010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.924010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.128587 (E_RNA) where: Base-Base interactions energy: -1888.428 where: short stacking energy: -803.544 Base-Backbone interact. energy: -3.355 local terms energy: -857.346037 where: bonds (distance) C4'-P energy: -160.720 bonds (distance) P-C4' energy: -152.958 flat angles C4'-P-C4' energy: -173.702 flat angles P-C4'-P energy: -126.177 tors. eta vs tors. theta energy: -243.791 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: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2667.536895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.536895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.875700 (E_RNA) where: Base-Base interactions energy: -1841.447 where: short stacking energy: -771.561 Base-Backbone interact. energy: -4.662 local terms energy: -828.767247 where: bonds (distance) C4'-P energy: -151.289 bonds (distance) P-C4' energy: -150.857 flat angles C4'-P-C4' energy: -183.072 flat angles P-C4'-P energy: -110.207 tors. eta vs tors. theta energy: -233.342 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2620.516315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.516315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.974841 (E_RNA) where: Base-Base interactions energy: -1842.697 where: short stacking energy: -735.237 Base-Backbone interact. energy: 0.200 local terms energy: -780.478214 where: bonds (distance) C4'-P energy: -135.940 bonds (distance) P-C4' energy: -126.488 flat angles C4'-P-C4' energy: -173.046 flat angles P-C4'-P energy: -127.278 tors. eta vs tors. theta energy: -217.726 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2450.579487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.579487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.612056 (E_RNA) where: Base-Base interactions energy: -1665.268 where: short stacking energy: -716.967 Base-Backbone interact. energy: -4.030 local terms energy: -784.314209 where: bonds (distance) C4'-P energy: -132.202 bonds (distance) P-C4' energy: -163.862 flat angles C4'-P-C4' energy: -164.453 flat angles P-C4'-P energy: -114.723 tors. eta vs tors. theta energy: -209.074 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2398.493109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.493109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.579199 (E_RNA) where: Base-Base interactions energy: -1643.129 where: short stacking energy: -662.214 Base-Backbone interact. energy: -2.312 local terms energy: -756.138450 where: bonds (distance) C4'-P energy: -151.476 bonds (distance) P-C4' energy: -149.861 flat angles C4'-P-C4' energy: -161.146 flat angles P-C4'-P energy: -104.898 tors. eta vs tors. theta energy: -188.758 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -2246.152549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.152549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.808477 (E_RNA) where: Base-Base interactions energy: -1543.134 where: short stacking energy: -597.805 Base-Backbone interact. energy: 0.781 local terms energy: -710.455419 where: bonds (distance) C4'-P energy: -147.369 bonds (distance) P-C4' energy: -137.638 flat angles C4'-P-C4' energy: -151.097 flat angles P-C4'-P energy: -85.738 tors. eta vs tors. theta energy: -188.613 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -2124.117778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.117778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.682176 (E_RNA) where: Base-Base interactions energy: -1486.890 where: short stacking energy: -570.794 Base-Backbone interact. energy: -4.082 local terms energy: -647.710142 where: bonds (distance) C4'-P energy: -123.262 bonds (distance) P-C4' energy: -131.858 flat angles C4'-P-C4' energy: -149.664 flat angles P-C4'-P energy: -82.013 tors. eta vs tors. theta energy: -160.913 Dist. restrs. and SS energy: 14.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1966.069176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.069176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.393937 (E_RNA) where: Base-Base interactions energy: -1369.798 where: short stacking energy: -568.437 Base-Backbone interact. energy: -6.088 local terms energy: -597.507474 where: bonds (distance) C4'-P energy: -105.816 bonds (distance) P-C4' energy: -115.319 flat angles C4'-P-C4' energy: -137.322 flat angles P-C4'-P energy: -81.495 tors. eta vs tors. theta energy: -157.556 Dist. restrs. and SS energy: 7.325 (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: 292 Temperature: 1.300000 Total energy: -1806.590666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.590666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.786329 (E_RNA) where: Base-Base interactions energy: -1245.185 where: short stacking energy: -485.276 Base-Backbone interact. energy: 0.898 local terms energy: -577.499110 where: bonds (distance) C4'-P energy: -134.517 bonds (distance) P-C4' energy: -114.572 flat angles C4'-P-C4' energy: -121.002 flat angles P-C4'-P energy: -90.927 tors. eta vs tors. theta energy: -116.481 Dist. restrs. and SS energy: 15.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1748.385431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.385431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.570683 (E_RNA) where: Base-Base interactions energy: -1203.312 where: short stacking energy: -516.521 Base-Backbone interact. energy: -3.217 local terms energy: -563.040952 where: bonds (distance) C4'-P energy: -96.326 bonds (distance) P-C4' energy: -130.401 flat angles C4'-P-C4' energy: -144.405 flat angles P-C4'-P energy: -72.617 tors. eta vs tors. theta energy: -119.292 Dist. restrs. and SS energy: 21.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2802.596617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.596617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.319554 (E_RNA) where: Base-Base interactions energy: -1907.838 where: short stacking energy: -817.371 Base-Backbone interact. energy: -3.520 local terms energy: -893.961802 where: bonds (distance) C4'-P energy: -162.219 bonds (distance) P-C4' energy: -157.289 flat angles C4'-P-C4' energy: -192.840 flat angles P-C4'-P energy: -124.444 tors. eta vs tors. theta energy: -257.170 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: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2685.779108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.779108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.933244 (E_RNA) where: Base-Base interactions energy: -1865.544 where: short stacking energy: -769.418 Base-Backbone interact. energy: -3.464 local terms energy: -826.925400 where: bonds (distance) C4'-P energy: -136.658 bonds (distance) P-C4' energy: -170.317 flat angles C4'-P-C4' energy: -171.358 flat angles P-C4'-P energy: -118.052 tors. eta vs tors. theta energy: -230.540 Dist. restrs. and SS energy: 10.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2595.742086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.742086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.916867 (E_RNA) where: Base-Base interactions energy: -1824.943 where: short stacking energy: -728.839 Base-Backbone interact. energy: 0.268 local terms energy: -774.241666 where: bonds (distance) C4'-P energy: -126.260 bonds (distance) P-C4' energy: -158.184 flat angles C4'-P-C4' energy: -174.059 flat angles P-C4'-P energy: -108.387 tors. eta vs tors. theta energy: -207.352 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2507.296253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.296253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.146691 (E_RNA) where: Base-Base interactions energy: -1714.435 where: short stacking energy: -694.800 Base-Backbone interact. energy: -3.382 local terms energy: -792.329109 where: bonds (distance) C4'-P energy: -141.596 bonds (distance) P-C4' energy: -167.318 flat angles C4'-P-C4' energy: -171.767 flat angles P-C4'-P energy: -103.006 tors. eta vs tors. theta energy: -208.642 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2426.047010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.047010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.818680 (E_RNA) where: Base-Base interactions energy: -1666.358 where: short stacking energy: -683.703 Base-Backbone interact. energy: -1.317 local terms energy: -760.142923 where: bonds (distance) C4'-P energy: -138.072 bonds (distance) P-C4' energy: -140.649 flat angles C4'-P-C4' energy: -174.658 flat angles P-C4'-P energy: -101.348 tors. eta vs tors. theta energy: -205.415 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: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2280.221924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.221924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.230602 (E_RNA) where: Base-Base interactions energy: -1571.287 where: short stacking energy: -638.957 Base-Backbone interact. energy: 1.994 local terms energy: -715.938264 where: bonds (distance) C4'-P energy: -148.941 bonds (distance) P-C4' energy: -140.935 flat angles C4'-P-C4' energy: -146.903 flat angles P-C4'-P energy: -105.603 tors. eta vs tors. theta energy: -173.556 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -2143.845783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.845783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.779210 (E_RNA) where: Base-Base interactions energy: -1482.995 where: short stacking energy: -607.583 Base-Backbone interact. energy: -0.633 local terms energy: -673.151282 where: bonds (distance) C4'-P energy: -127.686 bonds (distance) P-C4' energy: -115.909 flat angles C4'-P-C4' energy: -162.183 flat angles P-C4'-P energy: -87.904 tors. eta vs tors. theta energy: -179.470 Dist. restrs. and SS energy: 12.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1949.138751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.138751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.793590 (E_RNA) where: Base-Base interactions energy: -1323.578 where: short stacking energy: -534.242 Base-Backbone interact. energy: -2.037 local terms energy: -628.178793 where: bonds (distance) C4'-P energy: -126.024 bonds (distance) P-C4' energy: -136.096 flat angles C4'-P-C4' energy: -145.114 flat angles P-C4'-P energy: -79.034 tors. eta vs tors. theta energy: -141.912 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1853.272086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.272086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.805904 (E_RNA) where: Base-Base interactions energy: -1309.947 where: short stacking energy: -515.016 Base-Backbone interact. energy: 3.903 local terms energy: -562.762582 where: bonds (distance) C4'-P energy: -114.823 bonds (distance) P-C4' energy: -122.491 flat angles C4'-P-C4' energy: -118.722 flat angles P-C4'-P energy: -80.967 tors. eta vs tors. theta energy: -125.760 Dist. restrs. and SS energy: 15.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1704.687999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.687999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.884842 (E_RNA) where: Base-Base interactions energy: -1162.317 where: short stacking energy: -451.189 Base-Backbone interact. energy: -2.654 local terms energy: -556.914369 where: bonds (distance) C4'-P energy: -120.617 bonds (distance) P-C4' energy: -131.501 flat angles C4'-P-C4' energy: -124.207 flat angles P-C4'-P energy: -70.262 tors. eta vs tors. theta energy: -110.327 Dist. restrs. and SS energy: 17.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2778.584388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.584388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.496486 (E_RNA) where: Base-Base interactions energy: -1909.993 where: short stacking energy: -819.360 Base-Backbone interact. energy: -5.577 local terms energy: -864.926401 where: bonds (distance) C4'-P energy: -154.296 bonds (distance) P-C4' energy: -156.162 flat angles C4'-P-C4' energy: -170.856 flat angles P-C4'-P energy: -124.373 tors. eta vs tors. theta energy: -259.240 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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2707.306311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.306311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.874406 (E_RNA) where: Base-Base interactions energy: -1863.507 where: short stacking energy: -779.489 Base-Backbone interact. energy: -6.757 local terms energy: -844.610975 where: bonds (distance) C4'-P energy: -156.061 bonds (distance) P-C4' energy: -158.470 flat angles C4'-P-C4' energy: -173.080 flat angles P-C4'-P energy: -127.826 tors. eta vs tors. theta energy: -229.174 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2605.029790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.029790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.530378 (E_RNA) where: Base-Base interactions energy: -1815.471 where: short stacking energy: -724.309 Base-Backbone interact. energy: -0.155 local terms energy: -791.904791 where: bonds (distance) C4'-P energy: -158.862 bonds (distance) P-C4' energy: -143.224 flat angles C4'-P-C4' energy: -173.296 flat angles P-C4'-P energy: -108.176 tors. eta vs tors. theta energy: -208.347 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2541.089677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.089677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.260437 (E_RNA) where: Base-Base interactions energy: -1753.774 where: short stacking energy: -734.540 Base-Backbone interact. energy: -3.429 local terms energy: -785.057377 where: bonds (distance) C4'-P energy: -155.275 bonds (distance) P-C4' energy: -124.369 flat angles C4'-P-C4' energy: -164.075 flat angles P-C4'-P energy: -111.668 tors. eta vs tors. theta energy: -229.670 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: 294 Temperature: 1.100000 Total energy: -2422.322503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.322503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.293428 (E_RNA) where: Base-Base interactions energy: -1699.088 where: short stacking energy: -679.270 Base-Backbone interact. energy: 3.133 local terms energy: -730.339159 where: bonds (distance) C4'-P energy: -118.628 bonds (distance) P-C4' energy: -145.498 flat angles C4'-P-C4' energy: -158.477 flat angles P-C4'-P energy: -96.213 tors. eta vs tors. theta energy: -211.523 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2248.032386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.032386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.606146 (E_RNA) where: Base-Base interactions energy: -1539.931 where: short stacking energy: -651.286 Base-Backbone interact. energy: -0.976 local terms energy: -714.698777 where: bonds (distance) C4'-P energy: -127.900 bonds (distance) P-C4' energy: -134.123 flat angles C4'-P-C4' energy: -158.986 flat angles P-C4'-P energy: -98.345 tors. eta vs tors. theta energy: -195.345 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -2178.539375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.539375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.970368 (E_RNA) where: Base-Base interactions energy: -1495.052 where: short stacking energy: -605.600 Base-Backbone interact. energy: 7.429 local terms energy: -703.347745 where: bonds (distance) C4'-P energy: -142.496 bonds (distance) P-C4' energy: -152.806 flat angles C4'-P-C4' energy: -163.239 flat angles P-C4'-P energy: -89.643 tors. eta vs tors. theta energy: -155.163 Dist. restrs. and SS energy: 12.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1992.559722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.559722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.595200 (E_RNA) where: Base-Base interactions energy: -1378.293 where: short stacking energy: -570.369 Base-Backbone interact. energy: 2.033 local terms energy: -624.335303 where: bonds (distance) C4'-P energy: -123.783 bonds (distance) P-C4' energy: -121.732 flat angles C4'-P-C4' energy: -137.177 flat angles P-C4'-P energy: -98.861 tors. eta vs tors. theta energy: -142.782 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1831.823194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.823194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.106414 (E_RNA) where: Base-Base interactions energy: -1242.732 where: short stacking energy: -504.813 Base-Backbone interact. energy: 2.015 local terms energy: -603.389727 where: bonds (distance) C4'-P energy: -140.880 bonds (distance) P-C4' energy: -130.127 flat angles C4'-P-C4' energy: -116.514 flat angles P-C4'-P energy: -87.193 tors. eta vs tors. theta energy: -128.675 Dist. restrs. and SS energy: 12.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1686.340726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.340726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.773962 (E_RNA) where: Base-Base interactions energy: -1155.638 where: short stacking energy: -461.384 Base-Backbone interact. energy: 5.513 local terms energy: -565.648911 where: bonds (distance) C4'-P energy: -95.135 bonds (distance) P-C4' energy: -134.338 flat angles C4'-P-C4' energy: -137.231 flat angles P-C4'-P energy: -88.609 tors. eta vs tors. theta energy: -110.336 Dist. restrs. and SS energy: 29.433 (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: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2806.942960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.942960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.447245 (E_RNA) where: Base-Base interactions energy: -1924.715 where: short stacking energy: -844.149 Base-Backbone interact. energy: -1.787 local terms energy: -881.945308 where: bonds (distance) C4'-P energy: -152.881 bonds (distance) P-C4' energy: -159.816 flat angles C4'-P-C4' energy: -179.425 flat angles P-C4'-P energy: -124.160 tors. eta vs tors. theta energy: -265.663 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: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2676.846734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.846734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.882569 (E_RNA) where: Base-Base interactions energy: -1879.160 where: short stacking energy: -763.951 Base-Backbone interact. energy: -4.047 local terms energy: -805.675300 where: bonds (distance) C4'-P energy: -141.773 bonds (distance) P-C4' energy: -151.790 flat angles C4'-P-C4' energy: -169.726 flat angles P-C4'-P energy: -112.709 tors. eta vs tors. theta energy: -229.677 Dist. restrs. and SS energy: 12.036 (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: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2613.007995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.007995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.460400 (E_RNA) where: Base-Base interactions energy: -1844.996 where: short stacking energy: -750.211 Base-Backbone interact. energy: 0.956 local terms energy: -771.420516 where: bonds (distance) C4'-P energy: -136.751 bonds (distance) P-C4' energy: -134.254 flat angles C4'-P-C4' energy: -172.359 flat angles P-C4'-P energy: -118.026 tors. eta vs tors. theta energy: -210.032 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: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2540.990399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.990399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.231434 (E_RNA) where: Base-Base interactions energy: -1741.337 where: short stacking energy: -732.754 Base-Backbone interact. energy: 1.585 local terms energy: -803.479440 where: bonds (distance) C4'-P energy: -153.667 bonds (distance) P-C4' energy: -161.038 flat angles C4'-P-C4' energy: -172.868 flat angles P-C4'-P energy: -101.806 tors. eta vs tors. theta energy: -214.100 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: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2436.054767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.054767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.594706 (E_RNA) where: Base-Base interactions energy: -1671.816 where: short stacking energy: -679.586 Base-Backbone interact. energy: 1.957 local terms energy: -768.735568 where: bonds (distance) C4'-P energy: -146.748 bonds (distance) P-C4' energy: -149.860 flat angles C4'-P-C4' energy: -167.571 flat angles P-C4'-P energy: -96.352 tors. eta vs tors. theta energy: -208.204 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: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2260.998881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.998881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.698463 (E_RNA) where: Base-Base interactions energy: -1537.961 where: short stacking energy: -639.047 Base-Backbone interact. energy: 0.104 local terms energy: -728.841311 where: bonds (distance) C4'-P energy: -132.681 bonds (distance) P-C4' energy: -162.955 flat angles C4'-P-C4' energy: -136.228 flat angles P-C4'-P energy: -104.376 tors. eta vs tors. theta energy: -192.601 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -2200.532450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.532450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.207699 (E_RNA) where: Base-Base interactions energy: -1513.333 where: short stacking energy: -616.113 Base-Backbone interact. energy: 4.873 local terms energy: -705.747412 where: bonds (distance) C4'-P energy: -138.719 bonds (distance) P-C4' energy: -144.806 flat angles C4'-P-C4' energy: -153.346 flat angles P-C4'-P energy: -91.586 tors. eta vs tors. theta energy: -177.290 Dist. restrs. and SS energy: 13.675 (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: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1982.372152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.372152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.088408 (E_RNA) where: Base-Base interactions energy: -1351.962 where: short stacking energy: -556.088 Base-Backbone interact. energy: 2.769 local terms energy: -643.895418 where: bonds (distance) C4'-P energy: -122.409 bonds (distance) P-C4' energy: -145.251 flat angles C4'-P-C4' energy: -145.413 flat angles P-C4'-P energy: -85.902 tors. eta vs tors. theta energy: -144.921 Dist. restrs. and SS energy: 10.716 (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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1862.842319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.842319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.374150 (E_RNA) where: Base-Base interactions energy: -1281.616 where: short stacking energy: -511.524 Base-Backbone interact. energy: 1.803 local terms energy: -589.561456 where: bonds (distance) C4'-P energy: -141.790 bonds (distance) P-C4' energy: -127.837 flat angles C4'-P-C4' energy: -126.502 flat angles P-C4'-P energy: -63.501 tors. eta vs tors. theta energy: -129.931 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1712.924274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.924274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.175420 (E_RNA) where: Base-Base interactions energy: -1157.457 where: short stacking energy: -511.898 Base-Backbone interact. energy: -0.836 local terms energy: -571.882075 where: bonds (distance) C4'-P energy: -135.199 bonds (distance) P-C4' energy: -110.851 flat angles C4'-P-C4' energy: -126.277 flat angles P-C4'-P energy: -76.992 tors. eta vs tors. theta energy: -122.563 Dist. restrs. and SS energy: 17.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2829.729226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.729226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.143611 (E_RNA) where: Base-Base interactions energy: -1954.291 where: short stacking energy: -848.851 Base-Backbone interact. energy: -2.350 local terms energy: -874.502653 where: bonds (distance) C4'-P energy: -156.905 bonds (distance) P-C4' energy: -148.212 flat angles C4'-P-C4' energy: -174.234 flat angles P-C4'-P energy: -136.444 tors. eta vs tors. theta energy: -258.709 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2673.197775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.197775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.323272 (E_RNA) where: Base-Base interactions energy: -1842.640 where: short stacking energy: -755.150 Base-Backbone interact. energy: -2.625 local terms energy: -839.058756 where: bonds (distance) C4'-P energy: -163.955 bonds (distance) P-C4' energy: -146.991 flat angles C4'-P-C4' energy: -180.563 flat angles P-C4'-P energy: -121.851 tors. eta vs tors. theta energy: -225.699 Dist. restrs. and SS energy: 11.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2609.119711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.119711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.561462 (E_RNA) where: Base-Base interactions energy: -1820.322 where: short stacking energy: -759.264 Base-Backbone interact. energy: -2.370 local terms energy: -789.870125 where: bonds (distance) C4'-P energy: -149.402 bonds (distance) P-C4' energy: -144.642 flat angles C4'-P-C4' energy: -159.068 flat angles P-C4'-P energy: -121.100 tors. eta vs tors. theta energy: -215.657 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2512.446672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.446672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.038941 (E_RNA) where: Base-Base interactions energy: -1728.976 where: short stacking energy: -728.304 Base-Backbone interact. energy: -2.785 local terms energy: -783.277939 where: bonds (distance) C4'-P energy: -145.359 bonds (distance) P-C4' energy: -154.181 flat angles C4'-P-C4' energy: -169.633 flat angles P-C4'-P energy: -103.867 tors. eta vs tors. theta energy: -210.237 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2448.948691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.948691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.494293 (E_RNA) where: Base-Base interactions energy: -1704.092 where: short stacking energy: -694.736 Base-Backbone interact. energy: -1.589 local terms energy: -748.812646 where: bonds (distance) C4'-P energy: -124.259 bonds (distance) P-C4' energy: -154.249 flat angles C4'-P-C4' energy: -153.615 flat angles P-C4'-P energy: -105.407 tors. eta vs tors. theta energy: -211.283 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -2244.405339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.405339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.062316 (E_RNA) where: Base-Base interactions energy: -1557.253 where: short stacking energy: -630.798 Base-Backbone interact. energy: -3.226 local terms energy: -690.583015 where: bonds (distance) C4'-P energy: -119.628 bonds (distance) P-C4' energy: -131.384 flat angles C4'-P-C4' energy: -158.166 flat angles P-C4'-P energy: -94.856 tors. eta vs tors. theta energy: -186.549 Dist. restrs. and SS energy: 6.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2206.240454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.240454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.604235 (E_RNA) where: Base-Base interactions energy: -1556.151 where: short stacking energy: -663.338 Base-Backbone interact. energy: -0.869 local terms energy: -666.584342 where: bonds (distance) C4'-P energy: -119.333 bonds (distance) P-C4' energy: -117.678 flat angles C4'-P-C4' energy: -139.571 flat angles P-C4'-P energy: -94.257 tors. eta vs tors. theta energy: -195.745 Dist. restrs. and SS energy: 17.364 (S_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: 296 Temperature: 1.250000 Total energy: -1993.897812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.897812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.404265 (E_RNA) where: Base-Base interactions energy: -1344.644 where: short stacking energy: -535.579 Base-Backbone interact. energy: 0.659 local terms energy: -659.419740 where: bonds (distance) C4'-P energy: -136.402 bonds (distance) P-C4' energy: -135.272 flat angles C4'-P-C4' energy: -135.692 flat angles P-C4'-P energy: -106.145 tors. eta vs tors. theta energy: -145.908 Dist. restrs. and SS energy: 9.506 (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: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1863.145870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.145870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.640447 (E_RNA) where: Base-Base interactions energy: -1285.043 where: short stacking energy: -544.066 Base-Backbone interact. energy: -6.448 local terms energy: -585.149279 where: bonds (distance) C4'-P energy: -121.247 bonds (distance) P-C4' energy: -136.669 flat angles C4'-P-C4' energy: -127.890 flat angles P-C4'-P energy: -62.533 tors. eta vs tors. theta energy: -136.811 Dist. restrs. and SS energy: 13.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1636.478150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.478150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.557262 (E_RNA) where: Base-Base interactions energy: -1130.223 where: short stacking energy: -454.781 Base-Backbone interact. energy: 6.994 local terms energy: -535.328056 where: bonds (distance) C4'-P energy: -117.150 bonds (distance) P-C4' energy: -134.267 flat angles C4'-P-C4' energy: -129.052 flat angles P-C4'-P energy: -71.114 tors. eta vs tors. theta energy: -83.745 Dist. restrs. and SS energy: 22.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2792.138915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.138915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.919198 (E_RNA) where: Base-Base interactions energy: -1911.191 where: short stacking energy: -829.120 Base-Backbone interact. energy: -3.746 local terms energy: -878.982398 where: bonds (distance) C4'-P energy: -150.513 bonds (distance) P-C4' energy: -169.705 flat angles C4'-P-C4' energy: -180.398 flat angles P-C4'-P energy: -124.281 tors. eta vs tors. theta energy: -254.085 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2713.764726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.764726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.778288 (E_RNA) where: Base-Base interactions energy: -1876.072 where: short stacking energy: -774.174 Base-Backbone interact. energy: -8.044 local terms energy: -840.661922 where: bonds (distance) C4'-P energy: -149.307 bonds (distance) P-C4' energy: -167.638 flat angles C4'-P-C4' energy: -186.386 flat angles P-C4'-P energy: -100.329 tors. eta vs tors. theta energy: -237.002 Dist. restrs. and SS energy: 11.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2545.084253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.084253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.212953 (E_RNA) where: Base-Base interactions energy: -1771.534 where: short stacking energy: -720.469 Base-Backbone interact. energy: -2.913 local terms energy: -774.766380 where: bonds (distance) C4'-P energy: -150.260 bonds (distance) P-C4' energy: -149.355 flat angles C4'-P-C4' energy: -163.516 flat angles P-C4'-P energy: -109.306 tors. eta vs tors. theta energy: -202.329 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: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2537.268457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.268457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.345220 (E_RNA) where: Base-Base interactions energy: -1757.124 where: short stacking energy: -737.737 Base-Backbone interact. energy: -1.628 local terms energy: -781.593014 where: bonds (distance) C4'-P energy: -140.747 bonds (distance) P-C4' energy: -141.715 flat angles C4'-P-C4' energy: -170.951 flat angles P-C4'-P energy: -112.686 tors. eta vs tors. theta energy: -215.493 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2381.605490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.605490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.261720 (E_RNA) where: Base-Base interactions energy: -1637.918 where: short stacking energy: -685.668 Base-Backbone interact. energy: 1.412 local terms energy: -747.755926 where: bonds (distance) C4'-P energy: -124.116 bonds (distance) P-C4' energy: -146.179 flat angles C4'-P-C4' energy: -167.707 flat angles P-C4'-P energy: -94.029 tors. eta vs tors. theta energy: -215.726 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2301.938745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.938745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.624062 (E_RNA) where: Base-Base interactions energy: -1554.945 where: short stacking energy: -630.543 Base-Backbone interact. energy: 1.065 local terms energy: -759.743804 where: bonds (distance) C4'-P energy: -147.978 bonds (distance) P-C4' energy: -148.081 flat angles C4'-P-C4' energy: -159.149 flat angles P-C4'-P energy: -106.888 tors. eta vs tors. theta energy: -197.648 Dist. restrs. and SS energy: 11.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -2105.941770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.941770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.840742 (E_RNA) where: Base-Base interactions energy: -1475.353 where: short stacking energy: -609.939 Base-Backbone interact. energy: 0.554 local terms energy: -645.041852 where: bonds (distance) C4'-P energy: -121.204 bonds (distance) P-C4' energy: -129.075 flat angles C4'-P-C4' energy: -151.622 flat angles P-C4'-P energy: -80.531 tors. eta vs tors. theta energy: -162.610 Dist. restrs. and SS energy: 13.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1983.819578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.819578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.635535 (E_RNA) where: Base-Base interactions energy: -1368.989 where: short stacking energy: -553.389 Base-Backbone interact. energy: -2.450 local terms energy: -622.196432 where: bonds (distance) C4'-P energy: -121.708 bonds (distance) P-C4' energy: -106.908 flat angles C4'-P-C4' energy: -159.370 flat angles P-C4'-P energy: -91.014 tors. eta vs tors. theta energy: -143.196 Dist. restrs. and SS energy: 9.816 (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: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1869.698901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.698901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.611946 (E_RNA) where: Base-Base interactions energy: -1279.939 where: short stacking energy: -523.627 Base-Backbone interact. energy: 0.313 local terms energy: -598.985299 where: bonds (distance) C4'-P energy: -108.593 bonds (distance) P-C4' energy: -122.797 flat angles C4'-P-C4' energy: -147.183 flat angles P-C4'-P energy: -94.509 tors. eta vs tors. theta energy: -125.902 Dist. restrs. and SS energy: 8.913 (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: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1671.254712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.254712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.819165 (E_RNA) where: Base-Base interactions energy: -1161.183 where: short stacking energy: -480.521 Base-Backbone interact. energy: 5.925 local terms energy: -531.561861 where: bonds (distance) C4'-P energy: -90.357 bonds (distance) P-C4' energy: -138.286 flat angles C4'-P-C4' energy: -120.999 flat angles P-C4'-P energy: -70.369 tors. eta vs tors. theta energy: -111.551 Dist. restrs. and SS energy: 15.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2792.092458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.092458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.335727 (E_RNA) where: Base-Base interactions energy: -1937.151 where: short stacking energy: -839.047 Base-Backbone interact. energy: -1.621 local terms energy: -855.563820 where: bonds (distance) C4'-P energy: -148.792 bonds (distance) P-C4' energy: -156.013 flat angles C4'-P-C4' energy: -179.266 flat angles P-C4'-P energy: -110.442 tors. eta vs tors. theta energy: -261.051 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2668.394555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.394555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.898312 (E_RNA) where: Base-Base interactions energy: -1868.605 where: short stacking energy: -742.813 Base-Backbone interact. energy: -1.304 local terms energy: -805.988776 where: bonds (distance) C4'-P energy: -143.050 bonds (distance) P-C4' energy: -162.772 flat angles C4'-P-C4' energy: -168.027 flat angles P-C4'-P energy: -108.955 tors. eta vs tors. theta energy: -223.184 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2583.648737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.648737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.807992 (E_RNA) where: Base-Base interactions energy: -1836.231 where: short stacking energy: -715.780 Base-Backbone interact. energy: -1.242 local terms energy: -748.335686 where: bonds (distance) C4'-P energy: -149.908 bonds (distance) P-C4' energy: -133.323 flat angles C4'-P-C4' energy: -170.007 flat angles P-C4'-P energy: -97.716 tors. eta vs tors. theta energy: -197.381 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: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2515.374107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.374107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.988508 (E_RNA) where: Base-Base interactions energy: -1737.790 where: short stacking energy: -733.294 Base-Backbone interact. energy: -2.362 local terms energy: -777.836593 where: bonds (distance) C4'-P energy: -148.652 bonds (distance) P-C4' energy: -149.254 flat angles C4'-P-C4' energy: -161.355 flat angles P-C4'-P energy: -104.265 tors. eta vs tors. theta energy: -214.311 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: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2411.282354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.282354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.591377 (E_RNA) where: Base-Base interactions energy: -1669.553 where: short stacking energy: -696.431 Base-Backbone interact. energy: -2.042 local terms energy: -741.997146 where: bonds (distance) C4'-P energy: -134.734 bonds (distance) P-C4' energy: -150.962 flat angles C4'-P-C4' energy: -160.766 flat angles P-C4'-P energy: -93.136 tors. eta vs tors. theta energy: -202.399 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: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2278.939194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.939194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.040821 (E_RNA) where: Base-Base interactions energy: -1547.330 where: short stacking energy: -638.341 Base-Backbone interact. energy: 1.267 local terms energy: -735.977909 where: bonds (distance) C4'-P energy: -138.303 bonds (distance) P-C4' energy: -144.303 flat angles C4'-P-C4' energy: -163.614 flat angles P-C4'-P energy: -93.372 tors. eta vs tors. theta energy: -196.386 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -2119.748185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.748185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.099207 (E_RNA) where: Base-Base interactions energy: -1511.293 where: short stacking energy: -607.411 Base-Backbone interact. energy: -0.658 local terms energy: -620.148038 where: bonds (distance) C4'-P energy: -116.942 bonds (distance) P-C4' energy: -106.292 flat angles C4'-P-C4' energy: -148.539 flat angles P-C4'-P energy: -87.318 tors. eta vs tors. theta energy: -161.058 Dist. restrs. and SS energy: 12.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1996.121284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.121284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.199267 (E_RNA) where: Base-Base interactions energy: -1411.419 where: short stacking energy: -564.199 Base-Backbone interact. energy: -1.115 local terms energy: -597.665081 where: bonds (distance) C4'-P energy: -142.628 bonds (distance) P-C4' energy: -112.713 flat angles C4'-P-C4' energy: -131.857 flat angles P-C4'-P energy: -53.731 tors. eta vs tors. theta energy: -156.737 Dist. restrs. and SS energy: 14.078 (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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1808.294081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.294081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.260694 (E_RNA) where: Base-Base interactions energy: -1233.905 where: short stacking energy: -510.887 Base-Backbone interact. energy: -1.181 local terms energy: -582.174272 where: bonds (distance) C4'-P energy: -119.376 bonds (distance) P-C4' energy: -111.825 flat angles C4'-P-C4' energy: -143.450 flat angles P-C4'-P energy: -77.232 tors. eta vs tors. theta energy: -130.291 Dist. restrs. and SS energy: 8.967 (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: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1833.627751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.627751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.286250 (E_RNA) where: Base-Base interactions energy: -1222.987 where: short stacking energy: -517.254 Base-Backbone interact. energy: -0.782 local terms energy: -621.516829 where: bonds (distance) C4'-P energy: -113.359 bonds (distance) P-C4' energy: -128.591 flat angles C4'-P-C4' energy: -148.886 flat angles P-C4'-P energy: -90.735 tors. eta vs tors. theta energy: -139.947 Dist. restrs. and SS energy: 11.658 (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: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2802.397353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.397353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.842643 (E_RNA) where: Base-Base interactions energy: -1935.699 where: short stacking energy: -845.297 Base-Backbone interact. energy: -2.778 local terms energy: -866.365732 where: bonds (distance) C4'-P energy: -162.738 bonds (distance) P-C4' energy: -140.585 flat angles C4'-P-C4' energy: -176.022 flat angles P-C4'-P energy: -123.967 tors. eta vs tors. theta energy: -263.053 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: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2614.633798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.633798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.537210 (E_RNA) where: Base-Base interactions energy: -1787.084 where: short stacking energy: -748.734 Base-Backbone interact. energy: -1.443 local terms energy: -829.009792 where: bonds (distance) C4'-P energy: -157.142 bonds (distance) P-C4' energy: -161.286 flat angles C4'-P-C4' energy: -169.433 flat angles P-C4'-P energy: -131.905 tors. eta vs tors. theta energy: -209.245 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: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2577.288613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.288613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.984910 (E_RNA) where: Base-Base interactions energy: -1827.641 where: short stacking energy: -716.747 Base-Backbone interact. energy: -1.663 local terms energy: -759.680798 where: bonds (distance) C4'-P energy: -153.671 bonds (distance) P-C4' energy: -147.296 flat angles C4'-P-C4' energy: -155.855 flat angles P-C4'-P energy: -89.100 tors. eta vs tors. theta energy: -213.759 Dist. restrs. and SS energy: 11.696 (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: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2514.338817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.338817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.992660 (E_RNA) where: Base-Base interactions energy: -1743.790 where: short stacking energy: -734.681 Base-Backbone interact. energy: -2.277 local terms energy: -769.925168 where: bonds (distance) C4'-P energy: -136.303 bonds (distance) P-C4' energy: -137.990 flat angles C4'-P-C4' energy: -159.243 flat angles P-C4'-P energy: -113.704 tors. eta vs tors. theta energy: -222.686 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2378.170088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.170088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.430696 (E_RNA) where: Base-Base interactions energy: -1626.010 where: short stacking energy: -668.410 Base-Backbone interact. energy: 0.603 local terms energy: -755.023655 where: bonds (distance) C4'-P energy: -125.758 bonds (distance) P-C4' energy: -157.253 flat angles C4'-P-C4' energy: -160.934 flat angles P-C4'-P energy: -109.343 tors. eta vs tors. theta energy: -201.735 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: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -2264.191047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.191047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.475765 (E_RNA) where: Base-Base interactions energy: -1557.926 where: short stacking energy: -632.544 Base-Backbone interact. energy: -1.969 local terms energy: -714.580468 where: bonds (distance) C4'-P energy: -138.832 bonds (distance) P-C4' energy: -141.585 flat angles C4'-P-C4' energy: -145.582 flat angles P-C4'-P energy: -98.077 tors. eta vs tors. theta energy: -190.505 Dist. restrs. and SS energy: 10.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2157.161979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.161979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.435623 (E_RNA) where: Base-Base interactions energy: -1529.886 where: short stacking energy: -608.951 Base-Backbone interact. energy: 1.672 local terms energy: -636.221409 where: bonds (distance) C4'-P energy: -101.801 bonds (distance) P-C4' energy: -129.512 flat angles C4'-P-C4' energy: -146.805 flat angles P-C4'-P energy: -86.096 tors. eta vs tors. theta energy: -172.007 Dist. restrs. and SS energy: 7.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1932.686917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.686917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.232068 (E_RNA) where: Base-Base interactions energy: -1328.152 where: short stacking energy: -537.719 Base-Backbone interact. energy: -2.849 local terms energy: -609.231109 where: bonds (distance) C4'-P energy: -137.039 bonds (distance) P-C4' energy: -101.375 flat angles C4'-P-C4' energy: -131.950 flat angles P-C4'-P energy: -89.186 tors. eta vs tors. theta energy: -149.681 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1879.692395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.692395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.289341 (E_RNA) where: Base-Base interactions energy: -1309.608 where: short stacking energy: -507.900 Base-Backbone interact. energy: 0.388 local terms energy: -577.069165 where: bonds (distance) C4'-P energy: -141.522 bonds (distance) P-C4' energy: -128.760 flat angles C4'-P-C4' energy: -120.218 flat angles P-C4'-P energy: -55.988 tors. eta vs tors. theta energy: -130.583 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1712.410335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.410335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.915840 (E_RNA) where: Base-Base interactions energy: -1150.596 where: short stacking energy: -482.372 Base-Backbone interact. energy: 4.534 local terms energy: -587.854421 where: bonds (distance) C4'-P energy: -136.673 bonds (distance) P-C4' energy: -130.733 flat angles C4'-P-C4' energy: -135.430 flat angles P-C4'-P energy: -72.722 tors. eta vs tors. theta energy: -112.296 Dist. restrs. and SS energy: 21.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2781.809941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.809941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.931306 (E_RNA) where: Base-Base interactions energy: -1909.338 where: short stacking energy: -811.706 Base-Backbone interact. energy: -0.420 local terms energy: -873.173083 where: bonds (distance) C4'-P energy: -161.500 bonds (distance) P-C4' energy: -156.702 flat angles C4'-P-C4' energy: -187.022 flat angles P-C4'-P energy: -117.699 tors. eta vs tors. theta energy: -250.249 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2667.289323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.289323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.080110 (E_RNA) where: Base-Base interactions energy: -1894.380 where: short stacking energy: -781.797 Base-Backbone interact. energy: -1.712 local terms energy: -772.987987 where: bonds (distance) C4'-P energy: -134.557 bonds (distance) P-C4' energy: -135.735 flat angles C4'-P-C4' energy: -176.184 flat angles P-C4'-P energy: -111.720 tors. eta vs tors. theta energy: -214.792 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: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2611.603601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.603601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.831732 (E_RNA) where: Base-Base interactions energy: -1796.230 where: short stacking energy: -721.357 Base-Backbone interact. energy: -7.717 local terms energy: -816.884560 where: bonds (distance) C4'-P energy: -147.663 bonds (distance) P-C4' energy: -157.063 flat angles C4'-P-C4' energy: -167.984 flat angles P-C4'-P energy: -122.170 tors. eta vs tors. theta energy: -222.004 Dist. restrs. and SS energy: 9.228 (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: 300 Temperature: 1.050000 Total energy: -2555.909651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.909651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.638188 (E_RNA) where: Base-Base interactions energy: -1753.287 where: short stacking energy: -737.510 Base-Backbone interact. energy: -3.507 local terms energy: -800.844340 where: bonds (distance) C4'-P energy: -161.489 bonds (distance) P-C4' energy: -141.107 flat angles C4'-P-C4' energy: -162.578 flat angles P-C4'-P energy: -114.886 tors. eta vs tors. theta energy: -220.785 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2362.169343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.169343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.301479 (E_RNA) where: Base-Base interactions energy: -1643.579 where: short stacking energy: -684.712 Base-Backbone interact. energy: 1.987 local terms energy: -723.710093 where: bonds (distance) C4'-P energy: -139.573 bonds (distance) P-C4' energy: -136.940 flat angles C4'-P-C4' energy: -152.439 flat angles P-C4'-P energy: -96.105 tors. eta vs tors. theta energy: -198.652 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -2297.915382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.915382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.849285 (E_RNA) where: Base-Base interactions energy: -1599.270 where: short stacking energy: -638.922 Base-Backbone interact. energy: -2.582 local terms energy: -701.997635 where: bonds (distance) C4'-P energy: -134.958 bonds (distance) P-C4' energy: -133.054 flat angles C4'-P-C4' energy: -162.153 flat angles P-C4'-P energy: -89.677 tors. eta vs tors. theta energy: -182.156 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -2205.665738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.665738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.205678 (E_RNA) where: Base-Base interactions energy: -1517.772 where: short stacking energy: -614.117 Base-Backbone interact. energy: 6.819 local terms energy: -701.252687 where: bonds (distance) C4'-P energy: -125.545 bonds (distance) P-C4' energy: -143.392 flat angles C4'-P-C4' energy: -159.560 flat angles P-C4'-P energy: -84.368 tors. eta vs tors. theta energy: -188.388 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1936.121437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.121437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.901176 (E_RNA) where: Base-Base interactions energy: -1320.563 where: short stacking energy: -531.383 Base-Backbone interact. energy: 1.153 local terms energy: -625.491054 where: bonds (distance) C4'-P energy: -124.212 bonds (distance) P-C4' energy: -123.163 flat angles C4'-P-C4' energy: -132.714 flat angles P-C4'-P energy: -95.438 tors. eta vs tors. theta energy: -149.964 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1859.797280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.797280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.089976 (E_RNA) where: Base-Base interactions energy: -1275.066 where: short stacking energy: -509.766 Base-Backbone interact. energy: -2.044 local terms energy: -590.979736 where: bonds (distance) C4'-P energy: -123.912 bonds (distance) P-C4' energy: -131.956 flat angles C4'-P-C4' energy: -126.158 flat angles P-C4'-P energy: -83.792 tors. eta vs tors. theta energy: -125.162 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1701.540227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.540227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.572235 (E_RNA) where: Base-Base interactions energy: -1137.339 where: short stacking energy: -475.963 Base-Backbone interact. energy: 0.645 local terms energy: -584.878449 where: bonds (distance) C4'-P energy: -121.980 bonds (distance) P-C4' energy: -144.117 flat angles C4'-P-C4' energy: -142.737 flat angles P-C4'-P energy: -68.858 tors. eta vs tors. theta energy: -107.185 Dist. restrs. and SS energy: 20.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2769.265943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.265943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.167616 (E_RNA) where: Base-Base interactions energy: -1881.105 where: short stacking energy: -807.736 Base-Backbone interact. energy: -2.439 local terms energy: -887.623037 where: bonds (distance) C4'-P energy: -166.836 bonds (distance) P-C4' energy: -158.558 flat angles C4'-P-C4' energy: -182.797 flat angles P-C4'-P energy: -135.103 tors. eta vs tors. theta energy: -244.329 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2647.742661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.742661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.803142 (E_RNA) where: Base-Base interactions energy: -1856.727 where: short stacking energy: -745.837 Base-Backbone interact. energy: -0.988 local terms energy: -794.087640 where: bonds (distance) C4'-P energy: -152.040 bonds (distance) P-C4' energy: -149.759 flat angles C4'-P-C4' energy: -160.624 flat angles P-C4'-P energy: -111.637 tors. eta vs tors. theta energy: -220.027 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2590.591065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.591065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.046372 (E_RNA) where: Base-Base interactions energy: -1784.226 where: short stacking energy: -725.700 Base-Backbone interact. energy: 0.303 local terms energy: -817.122966 where: bonds (distance) C4'-P energy: -150.213 bonds (distance) P-C4' energy: -158.605 flat angles C4'-P-C4' energy: -167.317 flat angles P-C4'-P energy: -133.005 tors. eta vs tors. theta energy: -207.983 Dist. restrs. and SS energy: 10.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2520.950785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.950785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.439883 (E_RNA) where: Base-Base interactions energy: -1741.992 where: short stacking energy: -733.878 Base-Backbone interact. energy: -0.506 local terms energy: -779.941457 where: bonds (distance) C4'-P energy: -144.470 bonds (distance) P-C4' energy: -147.380 flat angles C4'-P-C4' energy: -168.900 flat angles P-C4'-P energy: -93.789 tors. eta vs tors. theta energy: -225.403 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2331.753791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.753791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.289694 (E_RNA) where: Base-Base interactions energy: -1607.087 where: short stacking energy: -679.430 Base-Backbone interact. energy: -0.517 local terms energy: -726.685522 where: bonds (distance) C4'-P energy: -154.420 bonds (distance) P-C4' energy: -133.630 flat angles C4'-P-C4' energy: -162.985 flat angles P-C4'-P energy: -87.939 tors. eta vs tors. theta energy: -187.711 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -2252.813713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.813713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.433020 (E_RNA) where: Base-Base interactions energy: -1570.698 where: short stacking energy: -628.358 Base-Backbone interact. energy: -2.038 local terms energy: -688.696586 where: bonds (distance) C4'-P energy: -132.115 bonds (distance) P-C4' energy: -139.653 flat angles C4'-P-C4' energy: -137.276 flat angles P-C4'-P energy: -112.754 tors. eta vs tors. theta energy: -166.898 Dist. restrs. and SS energy: 8.619 (S_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: 301 Temperature: 1.200000 Total energy: -2183.933308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.933308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.696001 (E_RNA) where: Base-Base interactions energy: -1505.958 where: short stacking energy: -594.076 Base-Backbone interact. energy: 0.015 local terms energy: -687.752206 where: bonds (distance) C4'-P energy: -132.522 bonds (distance) P-C4' energy: -136.120 flat angles C4'-P-C4' energy: -159.659 flat angles P-C4'-P energy: -91.298 tors. eta vs tors. theta energy: -168.154 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1913.069162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.069162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.814565 (E_RNA) where: Base-Base interactions energy: -1306.759 where: short stacking energy: -520.928 Base-Backbone interact. energy: -4.077 local terms energy: -605.978541 where: bonds (distance) C4'-P energy: -118.470 bonds (distance) P-C4' energy: -122.152 flat angles C4'-P-C4' energy: -142.361 flat angles P-C4'-P energy: -91.170 tors. eta vs tors. theta energy: -131.827 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1851.021711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.021711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.862995 (E_RNA) where: Base-Base interactions energy: -1281.883 where: short stacking energy: -480.299 Base-Backbone interact. energy: -0.368 local terms energy: -579.612335 where: bonds (distance) C4'-P energy: -133.393 bonds (distance) P-C4' energy: -119.864 flat angles C4'-P-C4' energy: -128.659 flat angles P-C4'-P energy: -80.659 tors. eta vs tors. theta energy: -117.036 Dist. restrs. and SS energy: 10.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1727.729145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.729145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.551802 (E_RNA) where: Base-Base interactions energy: -1168.214 where: short stacking energy: -479.495 Base-Backbone interact. energy: 0.046 local terms energy: -586.384197 where: bonds (distance) C4'-P energy: -130.079 bonds (distance) P-C4' energy: -128.001 flat angles C4'-P-C4' energy: -127.929 flat angles P-C4'-P energy: -84.103 tors. eta vs tors. theta energy: -116.272 Dist. restrs. and SS energy: 26.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2778.756834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.756834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.306900 (E_RNA) where: Base-Base interactions energy: -1882.090 where: short stacking energy: -819.010 Base-Backbone interact. energy: -4.165 local terms energy: -894.052429 where: bonds (distance) C4'-P energy: -161.758 bonds (distance) P-C4' energy: -180.009 flat angles C4'-P-C4' energy: -185.203 flat angles P-C4'-P energy: -123.552 tors. eta vs tors. theta energy: -243.530 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2658.395265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.395265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.747768 (E_RNA) where: Base-Base interactions energy: -1852.699 where: short stacking energy: -754.588 Base-Backbone interact. energy: -3.395 local terms energy: -806.654005 where: bonds (distance) C4'-P energy: -147.398 bonds (distance) P-C4' energy: -158.345 flat angles C4'-P-C4' energy: -169.534 flat angles P-C4'-P energy: -118.105 tors. eta vs tors. theta energy: -213.272 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2560.311231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.311231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.031288 (E_RNA) where: Base-Base interactions energy: -1773.459 where: short stacking energy: -746.558 Base-Backbone interact. energy: -2.694 local terms energy: -790.877963 where: bonds (distance) C4'-P energy: -136.304 bonds (distance) P-C4' energy: -155.550 flat angles C4'-P-C4' energy: -163.407 flat angles P-C4'-P energy: -104.718 tors. eta vs tors. theta energy: -230.899 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2502.938377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.938377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.975236 (E_RNA) where: Base-Base interactions energy: -1731.617 where: short stacking energy: -740.676 Base-Backbone interact. energy: -1.107 local terms energy: -774.251540 where: bonds (distance) C4'-P energy: -142.253 bonds (distance) P-C4' energy: -148.991 flat angles C4'-P-C4' energy: -171.676 flat angles P-C4'-P energy: -107.180 tors. eta vs tors. theta energy: -204.150 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2321.755839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.755839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.463047 (E_RNA) where: Base-Base interactions energy: -1608.294 where: short stacking energy: -654.064 Base-Backbone interact. energy: -1.028 local terms energy: -722.141081 where: bonds (distance) C4'-P energy: -129.027 bonds (distance) P-C4' energy: -124.726 flat angles C4'-P-C4' energy: -171.951 flat angles P-C4'-P energy: -111.038 tors. eta vs tors. theta energy: -185.398 Dist. restrs. and SS energy: 9.707 (S_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: 302 Temperature: 1.150000 Total energy: -2296.770773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.770773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.904736 (E_RNA) where: Base-Base interactions energy: -1610.962 where: short stacking energy: -673.973 Base-Backbone interact. energy: -0.269 local terms energy: -688.674356 where: bonds (distance) C4'-P energy: -115.591 bonds (distance) P-C4' energy: -130.352 flat angles C4'-P-C4' energy: -139.711 flat angles P-C4'-P energy: -106.907 tors. eta vs tors. theta energy: -196.113 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -2221.783700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.783700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.197400 (E_RNA) where: Base-Base interactions energy: -1554.072 where: short stacking energy: -628.713 Base-Backbone interact. energy: 3.253 local terms energy: -681.378369 where: bonds (distance) C4'-P energy: -106.701 bonds (distance) P-C4' energy: -136.702 flat angles C4'-P-C4' energy: -152.853 flat angles P-C4'-P energy: -99.353 tors. eta vs tors. theta energy: -185.768 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1951.663591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.663591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.572924 (E_RNA) where: Base-Base interactions energy: -1356.119 where: short stacking energy: -554.838 Base-Backbone interact. energy: -0.276 local terms energy: -602.177877 where: bonds (distance) C4'-P energy: -115.694 bonds (distance) P-C4' energy: -132.152 flat angles C4'-P-C4' energy: -143.920 flat angles P-C4'-P energy: -81.102 tors. eta vs tors. theta energy: -129.310 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1907.346262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.346262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.312839 (E_RNA) where: Base-Base interactions energy: -1331.422 where: short stacking energy: -514.545 Base-Backbone interact. energy: -1.853 local terms energy: -583.038462 where: bonds (distance) C4'-P energy: -119.690 bonds (distance) P-C4' energy: -114.745 flat angles C4'-P-C4' energy: -139.338 flat angles P-C4'-P energy: -59.800 tors. eta vs tors. theta energy: -149.466 Dist. restrs. and SS energy: 8.967 (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: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1710.113314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.113314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.788444 (E_RNA) where: Base-Base interactions energy: -1197.922 where: short stacking energy: -483.127 Base-Backbone interact. energy: -1.774 local terms energy: -525.091762 where: bonds (distance) C4'-P energy: -105.565 bonds (distance) P-C4' energy: -125.495 flat angles C4'-P-C4' energy: -116.279 flat angles P-C4'-P energy: -66.564 tors. eta vs tors. theta energy: -111.189 Dist. restrs. and SS energy: 14.675 (S_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: 303 Temperature: 0.900000 Total energy: -2768.857820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.857820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.771555 (E_RNA) where: Base-Base interactions energy: -1927.874 where: short stacking energy: -802.781 Base-Backbone interact. energy: 1.873 local terms energy: -844.771263 where: bonds (distance) C4'-P energy: -157.951 bonds (distance) P-C4' energy: -137.549 flat angles C4'-P-C4' energy: -175.676 flat angles P-C4'-P energy: -122.686 tors. eta vs tors. theta energy: -250.910 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2638.041403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.041403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.336600 (E_RNA) where: Base-Base interactions energy: -1859.774 where: short stacking energy: -784.422 Base-Backbone interact. energy: -1.137 local terms energy: -787.425518 where: bonds (distance) C4'-P energy: -140.219 bonds (distance) P-C4' energy: -157.001 flat angles C4'-P-C4' energy: -162.043 flat angles P-C4'-P energy: -108.267 tors. eta vs tors. theta energy: -219.896 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2587.216535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.216535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.434088 (E_RNA) where: Base-Base interactions energy: -1836.321 where: short stacking energy: -709.735 Base-Backbone interact. energy: -1.702 local terms energy: -753.411346 where: bonds (distance) C4'-P energy: -143.777 bonds (distance) P-C4' energy: -139.211 flat angles C4'-P-C4' energy: -174.767 flat angles P-C4'-P energy: -103.467 tors. eta vs tors. theta energy: -192.190 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2579.743438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.743438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.722122 (E_RNA) where: Base-Base interactions energy: -1816.796 where: short stacking energy: -726.627 Base-Backbone interact. energy: -2.994 local terms energy: -761.931692 where: bonds (distance) C4'-P energy: -122.520 bonds (distance) P-C4' energy: -146.198 flat angles C4'-P-C4' energy: -168.935 flat angles P-C4'-P energy: -114.049 tors. eta vs tors. theta energy: -210.230 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2326.080539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.080539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.855240 (E_RNA) where: Base-Base interactions energy: -1607.667 where: short stacking energy: -682.415 Base-Backbone interact. energy: -3.378 local terms energy: -720.810432 where: bonds (distance) C4'-P energy: -139.307 bonds (distance) P-C4' energy: -131.866 flat angles C4'-P-C4' energy: -155.813 flat angles P-C4'-P energy: -102.191 tors. eta vs tors. theta energy: -191.634 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2282.438484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.438484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.817745 (E_RNA) where: Base-Base interactions energy: -1586.614 where: short stacking energy: -673.510 Base-Backbone interact. energy: 9.438 local terms energy: -713.641144 where: bonds (distance) C4'-P energy: -139.559 bonds (distance) P-C4' energy: -132.813 flat angles C4'-P-C4' energy: -149.008 flat angles P-C4'-P energy: -98.745 tors. eta vs tors. theta energy: -193.516 Dist. restrs. and SS energy: 8.379 (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: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -2224.454716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.454716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.532235 (E_RNA) where: Base-Base interactions energy: -1557.472 where: short stacking energy: -652.425 Base-Backbone interact. energy: -2.694 local terms energy: -666.365457 where: bonds (distance) C4'-P energy: -145.981 bonds (distance) P-C4' energy: -114.949 flat angles C4'-P-C4' energy: -136.529 flat angles P-C4'-P energy: -92.120 tors. eta vs tors. theta energy: -176.787 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1969.149868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.149868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.916966 (E_RNA) where: Base-Base interactions energy: -1375.602 where: short stacking energy: -540.016 Base-Backbone interact. energy: -1.623 local terms energy: -601.692409 where: bonds (distance) C4'-P energy: -132.352 bonds (distance) P-C4' energy: -128.215 flat angles C4'-P-C4' energy: -130.763 flat angles P-C4'-P energy: -78.322 tors. eta vs tors. theta energy: -132.040 Dist. restrs. and SS energy: 9.767 (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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1840.114807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.114807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.512585 (E_RNA) where: Base-Base interactions energy: -1260.202 where: short stacking energy: -499.495 Base-Backbone interact. energy: 2.548 local terms energy: -591.858095 where: bonds (distance) C4'-P energy: -114.684 bonds (distance) P-C4' energy: -142.934 flat angles C4'-P-C4' energy: -117.731 flat angles P-C4'-P energy: -82.305 tors. eta vs tors. theta energy: -134.204 Dist. restrs. and SS energy: 9.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1742.174716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.174716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.488322 (E_RNA) where: Base-Base interactions energy: -1218.798 where: short stacking energy: -490.189 Base-Backbone interact. energy: 1.467 local terms energy: -537.156657 where: bonds (distance) C4'-P energy: -118.516 bonds (distance) P-C4' energy: -105.992 flat angles C4'-P-C4' energy: -119.322 flat angles P-C4'-P energy: -75.186 tors. eta vs tors. theta energy: -118.141 Dist. restrs. and SS energy: 12.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2791.855198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.855198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.797559 (E_RNA) where: Base-Base interactions energy: -1921.483 where: short stacking energy: -839.384 Base-Backbone interact. energy: -1.703 local terms energy: -870.611698 where: bonds (distance) C4'-P energy: -153.522 bonds (distance) P-C4' energy: -154.938 flat angles C4'-P-C4' energy: -180.492 flat angles P-C4'-P energy: -121.914 tors. eta vs tors. theta energy: -259.746 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2670.187150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.187150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.691759 (E_RNA) where: Base-Base interactions energy: -1861.536 where: short stacking energy: -757.842 Base-Backbone interact. energy: -1.009 local terms energy: -814.146847 where: bonds (distance) C4'-P energy: -146.418 bonds (distance) P-C4' energy: -159.430 flat angles C4'-P-C4' energy: -163.909 flat angles P-C4'-P energy: -127.417 tors. eta vs tors. theta energy: -216.972 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2550.976597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.976597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.332252 (E_RNA) where: Base-Base interactions energy: -1806.137 where: short stacking energy: -736.956 Base-Backbone interact. energy: -2.130 local terms energy: -746.064834 where: bonds (distance) C4'-P energy: -113.691 bonds (distance) P-C4' energy: -150.656 flat angles C4'-P-C4' energy: -158.157 flat angles P-C4'-P energy: -117.011 tors. eta vs tors. theta energy: -206.551 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2562.079252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.079252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.513142 (E_RNA) where: Base-Base interactions energy: -1743.783 where: short stacking energy: -729.899 Base-Backbone interact. energy: -4.376 local terms energy: -818.354135 where: bonds (distance) C4'-P energy: -158.862 bonds (distance) P-C4' energy: -141.235 flat angles C4'-P-C4' energy: -174.009 flat angles P-C4'-P energy: -116.012 tors. eta vs tors. theta energy: -228.236 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -2371.419037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.419037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.970423 (E_RNA) where: Base-Base interactions energy: -1624.105 where: short stacking energy: -687.980 Base-Backbone interact. energy: -5.451 local terms energy: -748.414923 where: bonds (distance) C4'-P energy: -144.700 bonds (distance) P-C4' energy: -134.919 flat angles C4'-P-C4' energy: -165.076 flat angles P-C4'-P energy: -103.642 tors. eta vs tors. theta energy: -200.079 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: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -2263.672641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.672641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.504933 (E_RNA) where: Base-Base interactions energy: -1559.938 where: short stacking energy: -646.591 Base-Backbone interact. energy: 3.602 local terms energy: -719.168435 where: bonds (distance) C4'-P energy: -127.745 bonds (distance) P-C4' energy: -122.295 flat angles C4'-P-C4' energy: -142.534 flat angles P-C4'-P energy: -119.316 tors. eta vs tors. theta energy: -207.279 Dist. restrs. and SS energy: 11.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -2137.521568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.521568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.923152 (E_RNA) where: Base-Base interactions energy: -1462.088 where: short stacking energy: -611.558 Base-Backbone interact. energy: -3.152 local terms energy: -674.683758 where: bonds (distance) C4'-P energy: -107.143 bonds (distance) P-C4' energy: -135.644 flat angles C4'-P-C4' energy: -138.525 flat angles P-C4'-P energy: -102.811 tors. eta vs tors. theta energy: -190.561 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: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1990.305632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.305632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.985903 (E_RNA) where: Base-Base interactions energy: -1386.202 where: short stacking energy: -561.600 Base-Backbone interact. energy: 1.718 local terms energy: -614.501811 where: bonds (distance) C4'-P energy: -123.323 bonds (distance) P-C4' energy: -132.684 flat angles C4'-P-C4' energy: -127.261 flat angles P-C4'-P energy: -84.223 tors. eta vs tors. theta energy: -147.012 Dist. restrs. and SS energy: 8.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1864.814590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.814590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.771764 (E_RNA) where: Base-Base interactions energy: -1253.814 where: short stacking energy: -516.926 Base-Backbone interact. energy: -1.825 local terms energy: -615.132225 where: bonds (distance) C4'-P energy: -137.129 bonds (distance) P-C4' energy: -133.600 flat angles C4'-P-C4' energy: -131.965 flat angles P-C4'-P energy: -72.462 tors. eta vs tors. theta energy: -139.976 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1780.715804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.715804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.907500 (E_RNA) where: Base-Base interactions energy: -1232.708 where: short stacking energy: -476.430 Base-Backbone interact. energy: 0.422 local terms energy: -558.620755 where: bonds (distance) C4'-P energy: -114.892 bonds (distance) P-C4' energy: -122.260 flat angles C4'-P-C4' energy: -126.170 flat angles P-C4'-P energy: -71.273 tors. eta vs tors. theta energy: -124.026 Dist. restrs. and SS energy: 10.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2774.860186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.860186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.092810 (E_RNA) where: Base-Base interactions energy: -1909.404 where: short stacking energy: -829.316 Base-Backbone interact. energy: -2.120 local terms energy: -865.568314 where: bonds (distance) C4'-P energy: -159.018 bonds (distance) P-C4' energy: -156.233 flat angles C4'-P-C4' energy: -177.903 flat angles P-C4'-P energy: -127.236 tors. eta vs tors. theta energy: -245.178 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2644.220387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.220387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.867272 (E_RNA) where: Base-Base interactions energy: -1837.390 where: short stacking energy: -751.017 Base-Backbone interact. energy: -5.326 local terms energy: -810.150730 where: bonds (distance) C4'-P energy: -150.565 bonds (distance) P-C4' energy: -156.231 flat angles C4'-P-C4' energy: -159.988 flat angles P-C4'-P energy: -113.158 tors. eta vs tors. theta energy: -230.209 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: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2586.836832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.836832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.261932 (E_RNA) where: Base-Base interactions energy: -1836.724 where: short stacking energy: -748.700 Base-Backbone interact. energy: -3.350 local terms energy: -748.187112 where: bonds (distance) C4'-P energy: -137.328 bonds (distance) P-C4' energy: -129.241 flat angles C4'-P-C4' energy: -180.461 flat angles P-C4'-P energy: -98.417 tors. eta vs tors. theta energy: -202.741 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2558.443342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.443342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.372932 (E_RNA) where: Base-Base interactions energy: -1806.551 where: short stacking energy: -741.079 Base-Backbone interact. energy: 2.536 local terms energy: -757.358218 where: bonds (distance) C4'-P energy: -135.425 bonds (distance) P-C4' energy: -142.510 flat angles C4'-P-C4' energy: -168.002 flat angles P-C4'-P energy: -100.250 tors. eta vs tors. theta energy: -211.171 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2398.066685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.066685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.788838 (E_RNA) where: Base-Base interactions energy: -1667.337 where: short stacking energy: -690.468 Base-Backbone interact. energy: -0.175 local terms energy: -738.277223 where: bonds (distance) C4'-P energy: -137.669 bonds (distance) P-C4' energy: -123.724 flat angles C4'-P-C4' energy: -163.845 flat angles P-C4'-P energy: -99.497 tors. eta vs tors. theta energy: -213.542 Dist. restrs. and SS energy: 7.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2239.846815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.846815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.137400 (E_RNA) where: Base-Base interactions energy: -1548.894 where: short stacking energy: -633.031 Base-Backbone interact. energy: -0.526 local terms energy: -696.717341 where: bonds (distance) C4'-P energy: -127.912 bonds (distance) P-C4' energy: -139.171 flat angles C4'-P-C4' energy: -156.379 flat angles P-C4'-P energy: -87.368 tors. eta vs tors. theta energy: -185.887 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -2162.577821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.577821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.513513 (E_RNA) where: Base-Base interactions energy: -1498.000 where: short stacking energy: -631.549 Base-Backbone interact. energy: 0.754 local terms energy: -667.267319 where: bonds (distance) C4'-P energy: -131.727 bonds (distance) P-C4' energy: -131.524 flat angles C4'-P-C4' energy: -148.278 flat angles P-C4'-P energy: -89.851 tors. eta vs tors. theta energy: -165.888 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1928.480520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.480520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.318119 (E_RNA) where: Base-Base interactions energy: -1314.015 where: short stacking energy: -540.544 Base-Backbone interact. energy: 2.893 local terms energy: -621.196302 where: bonds (distance) C4'-P energy: -123.160 bonds (distance) P-C4' energy: -130.492 flat angles C4'-P-C4' energy: -145.559 flat angles P-C4'-P energy: -88.910 tors. eta vs tors. theta energy: -133.076 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1845.035645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.035645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.214345 (E_RNA) where: Base-Base interactions energy: -1292.895 where: short stacking energy: -482.191 Base-Backbone interact. energy: 3.748 local terms energy: -566.066763 where: bonds (distance) C4'-P energy: -114.049 bonds (distance) P-C4' energy: -117.868 flat angles C4'-P-C4' energy: -121.501 flat angles P-C4'-P energy: -89.968 tors. eta vs tors. theta energy: -122.680 Dist. restrs. and SS energy: 10.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1783.234731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.234731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.435059 (E_RNA) where: Base-Base interactions energy: -1209.940 where: short stacking energy: -521.455 Base-Backbone interact. energy: 1.104 local terms energy: -580.598528 where: bonds (distance) C4'-P energy: -116.496 bonds (distance) P-C4' energy: -126.586 flat angles C4'-P-C4' energy: -129.449 flat angles P-C4'-P energy: -73.728 tors. eta vs tors. theta energy: -134.340 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2764.141223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.141223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.558611 (E_RNA) where: Base-Base interactions energy: -1904.915 where: short stacking energy: -824.013 Base-Backbone interact. energy: -4.274 local terms energy: -856.369670 where: bonds (distance) C4'-P energy: -146.934 bonds (distance) P-C4' energy: -153.497 flat angles C4'-P-C4' energy: -182.315 flat angles P-C4'-P energy: -124.072 tors. eta vs tors. theta energy: -249.551 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2661.177478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.177478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.990690 (E_RNA) where: Base-Base interactions energy: -1835.119 where: short stacking energy: -754.206 Base-Backbone interact. energy: -5.622 local terms energy: -830.250296 where: bonds (distance) C4'-P energy: -150.838 bonds (distance) P-C4' energy: -166.175 flat angles C4'-P-C4' energy: -160.262 flat angles P-C4'-P energy: -119.144 tors. eta vs tors. theta energy: -233.831 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2573.885414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.885414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.758115 (E_RNA) where: Base-Base interactions energy: -1797.901 where: short stacking energy: -744.251 Base-Backbone interact. energy: -2.054 local terms energy: -776.802356 where: bonds (distance) C4'-P energy: -129.337 bonds (distance) P-C4' energy: -151.349 flat angles C4'-P-C4' energy: -172.249 flat angles P-C4'-P energy: -111.460 tors. eta vs tors. theta energy: -212.408 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2517.166757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.166757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.371208 (E_RNA) where: Base-Base interactions energy: -1755.187 where: short stacking energy: -718.101 Base-Backbone interact. energy: 0.865 local terms energy: -766.048670 where: bonds (distance) C4'-P energy: -137.476 bonds (distance) P-C4' energy: -140.540 flat angles C4'-P-C4' energy: -169.031 flat angles P-C4'-P energy: -105.468 tors. eta vs tors. theta energy: -213.534 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2376.094536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.094536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.102404 (E_RNA) where: Base-Base interactions energy: -1644.149 where: short stacking energy: -675.201 Base-Backbone interact. energy: -2.702 local terms energy: -736.251970 where: bonds (distance) C4'-P energy: -134.762 bonds (distance) P-C4' energy: -130.153 flat angles C4'-P-C4' energy: -172.766 flat angles P-C4'-P energy: -104.381 tors. eta vs tors. theta energy: -194.189 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2276.903831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.903831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.103510 (E_RNA) where: Base-Base interactions energy: -1576.155 where: short stacking energy: -666.195 Base-Backbone interact. energy: -4.313 local terms energy: -709.636346 where: bonds (distance) C4'-P energy: -128.169 bonds (distance) P-C4' energy: -135.770 flat angles C4'-P-C4' energy: -159.457 flat angles P-C4'-P energy: -96.110 tors. eta vs tors. theta energy: -190.130 Dist. restrs. and SS energy: 13.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -2153.438126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.438126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.107469 (E_RNA) where: Base-Base interactions energy: -1493.563 where: short stacking energy: -594.975 Base-Backbone interact. energy: -0.552 local terms energy: -661.992504 where: bonds (distance) C4'-P energy: -107.044 bonds (distance) P-C4' energy: -138.051 flat angles C4'-P-C4' energy: -153.396 flat angles P-C4'-P energy: -101.301 tors. eta vs tors. theta energy: -162.200 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1951.384960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.384960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.304232 (E_RNA) where: Base-Base interactions energy: -1322.157 where: short stacking energy: -531.721 Base-Backbone interact. energy: -0.222 local terms energy: -632.925351 where: bonds (distance) C4'-P energy: -125.483 bonds (distance) P-C4' energy: -152.823 flat angles C4'-P-C4' energy: -144.110 flat angles P-C4'-P energy: -76.941 tors. eta vs tors. theta energy: -133.569 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: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1871.670646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.670646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.393948 (E_RNA) where: Base-Base interactions energy: -1307.824 where: short stacking energy: -520.387 Base-Backbone interact. energy: -1.641 local terms energy: -572.928941 where: bonds (distance) C4'-P energy: -108.238 bonds (distance) P-C4' energy: -124.525 flat angles C4'-P-C4' energy: -136.357 flat angles P-C4'-P energy: -66.317 tors. eta vs tors. theta energy: -137.492 Dist. restrs. and SS energy: 10.723 (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: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1801.143285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.143285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.235812 (E_RNA) where: Base-Base interactions energy: -1242.728 where: short stacking energy: -511.434 Base-Backbone interact. energy: -0.447 local terms energy: -570.061365 where: bonds (distance) C4'-P energy: -106.659 bonds (distance) P-C4' energy: -126.196 flat angles C4'-P-C4' energy: -137.070 flat angles P-C4'-P energy: -77.351 tors. eta vs tors. theta energy: -122.785 Dist. restrs. and SS energy: 12.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2773.553418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.553418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.139523 (E_RNA) where: Base-Base interactions energy: -1908.958 where: short stacking energy: -821.633 Base-Backbone interact. energy: -2.151 local terms energy: -864.030536 where: bonds (distance) C4'-P energy: -145.280 bonds (distance) P-C4' energy: -151.829 flat angles C4'-P-C4' energy: -188.910 flat angles P-C4'-P energy: -128.267 tors. eta vs tors. theta energy: -249.744 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2691.087056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.087056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.842470 (E_RNA) where: Base-Base interactions energy: -1890.105 where: short stacking energy: -759.135 Base-Backbone interact. energy: -4.947 local terms energy: -804.790328 where: bonds (distance) C4'-P energy: -140.528 bonds (distance) P-C4' energy: -149.295 flat angles C4'-P-C4' energy: -171.265 flat angles P-C4'-P energy: -125.169 tors. eta vs tors. theta energy: -218.532 Dist. restrs. and SS energy: 8.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2577.320474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.320474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.232713 (E_RNA) where: Base-Base interactions energy: -1780.785 where: short stacking energy: -735.482 Base-Backbone interact. energy: 0.577 local terms energy: -801.024741 where: bonds (distance) C4'-P energy: -157.591 bonds (distance) P-C4' energy: -144.886 flat angles C4'-P-C4' energy: -176.884 flat angles P-C4'-P energy: -106.934 tors. eta vs tors. theta energy: -214.730 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2537.159050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.159050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.751836 (E_RNA) where: Base-Base interactions energy: -1783.828 where: short stacking energy: -740.404 Base-Backbone interact. energy: 1.154 local terms energy: -757.077880 where: bonds (distance) C4'-P energy: -141.312 bonds (distance) P-C4' energy: -123.842 flat angles C4'-P-C4' energy: -163.416 flat angles P-C4'-P energy: -99.742 tors. eta vs tors. theta energy: -228.766 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2353.072049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.072049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.957311 (E_RNA) where: Base-Base interactions energy: -1612.719 where: short stacking energy: -661.108 Base-Backbone interact. energy: -1.151 local terms energy: -750.087279 where: bonds (distance) C4'-P energy: -140.983 bonds (distance) P-C4' energy: -150.279 flat angles C4'-P-C4' energy: -156.256 flat angles P-C4'-P energy: -111.834 tors. eta vs tors. theta energy: -190.736 Dist. restrs. and SS energy: 10.885 (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: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2223.035253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.035253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.882120 (E_RNA) where: Base-Base interactions energy: -1539.154 where: short stacking energy: -633.988 Base-Backbone interact. energy: 4.371 local terms energy: -701.099404 where: bonds (distance) C4'-P energy: -139.983 bonds (distance) P-C4' energy: -121.576 flat angles C4'-P-C4' energy: -153.373 flat angles P-C4'-P energy: -107.771 tors. eta vs tors. theta energy: -178.396 Dist. restrs. and SS energy: 12.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -2117.667076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.667076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.279437 (E_RNA) where: Base-Base interactions energy: -1453.139 where: short stacking energy: -600.702 Base-Backbone interact. energy: -3.807 local terms energy: -663.332890 where: bonds (distance) C4'-P energy: -145.492 bonds (distance) P-C4' energy: -133.356 flat angles C4'-P-C4' energy: -139.062 flat angles P-C4'-P energy: -91.172 tors. eta vs tors. theta energy: -154.252 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1972.434822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.434822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.096617 (E_RNA) where: Base-Base interactions energy: -1364.751 where: short stacking energy: -550.788 Base-Backbone interact. energy: 5.827 local terms energy: -619.172242 where: bonds (distance) C4'-P energy: -108.542 bonds (distance) P-C4' energy: -140.774 flat angles C4'-P-C4' energy: -148.781 flat angles P-C4'-P energy: -62.646 tors. eta vs tors. theta energy: -158.430 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1936.313495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.313495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.417944 (E_RNA) where: Base-Base interactions energy: -1325.679 where: short stacking energy: -545.197 Base-Backbone interact. energy: -2.224 local terms energy: -622.515367 where: bonds (distance) C4'-P energy: -109.805 bonds (distance) P-C4' energy: -141.370 flat angles C4'-P-C4' energy: -152.133 flat angles P-C4'-P energy: -69.401 tors. eta vs tors. theta energy: -149.806 Dist. restrs. and SS energy: 14.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1781.271267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.271267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.851229 (E_RNA) where: Base-Base interactions energy: -1221.644 where: short stacking energy: -479.830 Base-Backbone interact. energy: 5.124 local terms energy: -571.331259 where: bonds (distance) C4'-P energy: -114.019 bonds (distance) P-C4' energy: -131.619 flat angles C4'-P-C4' energy: -120.833 flat angles P-C4'-P energy: -90.837 tors. eta vs tors. theta energy: -114.023 Dist. restrs. and SS energy: 6.580 (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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2782.957574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.957574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.733222 (E_RNA) where: Base-Base interactions energy: -1936.168 where: short stacking energy: -815.110 Base-Backbone interact. energy: -1.706 local terms energy: -846.859372 where: bonds (distance) C4'-P energy: -167.219 bonds (distance) P-C4' energy: -147.154 flat angles C4'-P-C4' energy: -181.877 flat angles P-C4'-P energy: -112.647 tors. eta vs tors. theta energy: -237.962 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2702.974105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.974105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.072379 (E_RNA) where: Base-Base interactions energy: -1921.511 where: short stacking energy: -787.331 Base-Backbone interact. energy: 0.355 local terms energy: -789.916477 where: bonds (distance) C4'-P energy: -126.065 bonds (distance) P-C4' energy: -135.749 flat angles C4'-P-C4' energy: -180.955 flat angles P-C4'-P energy: -117.132 tors. eta vs tors. theta energy: -230.016 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2577.884500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.884500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.967401 (E_RNA) where: Base-Base interactions energy: -1798.516 where: short stacking energy: -751.308 Base-Backbone interact. energy: 5.862 local terms energy: -791.314027 where: bonds (distance) C4'-P energy: -147.241 bonds (distance) P-C4' energy: -143.286 flat angles C4'-P-C4' energy: -173.211 flat angles P-C4'-P energy: -113.524 tors. eta vs tors. theta energy: -214.051 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2563.309205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.309205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.181248 (E_RNA) where: Base-Base interactions energy: -1771.523 where: short stacking energy: -736.396 Base-Backbone interact. energy: -1.287 local terms energy: -792.370824 where: bonds (distance) C4'-P energy: -125.655 bonds (distance) P-C4' energy: -161.137 flat angles C4'-P-C4' energy: -167.364 flat angles P-C4'-P energy: -115.445 tors. eta vs tors. theta energy: -222.770 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: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2372.953272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.953272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.407645 (E_RNA) where: Base-Base interactions energy: -1634.173 where: short stacking energy: -678.099 Base-Backbone interact. energy: -2.033 local terms energy: -742.201557 where: bonds (distance) C4'-P energy: -145.167 bonds (distance) P-C4' energy: -147.464 flat angles C4'-P-C4' energy: -163.574 flat angles P-C4'-P energy: -87.113 tors. eta vs tors. theta energy: -198.884 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: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2207.236390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.236390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.865137 (E_RNA) where: Base-Base interactions energy: -1516.626 where: short stacking energy: -608.958 Base-Backbone interact. energy: -1.607 local terms energy: -704.632426 where: bonds (distance) C4'-P energy: -140.613 bonds (distance) P-C4' energy: -136.779 flat angles C4'-P-C4' energy: -148.961 flat angles P-C4'-P energy: -104.566 tors. eta vs tors. theta energy: -173.713 Dist. restrs. and SS energy: 15.629 (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: 308 Temperature: 1.200000 Total energy: -2151.802341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.802341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.596425 (E_RNA) where: Base-Base interactions energy: -1505.653 where: short stacking energy: -608.453 Base-Backbone interact. energy: -1.828 local terms energy: -648.114954 where: bonds (distance) C4'-P energy: -112.028 bonds (distance) P-C4' energy: -122.603 flat angles C4'-P-C4' energy: -152.762 flat angles P-C4'-P energy: -93.005 tors. eta vs tors. theta energy: -167.717 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -2036.451049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.451049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.370075 (E_RNA) where: Base-Base interactions energy: -1411.099 where: short stacking energy: -575.582 Base-Backbone interact. energy: -2.256 local terms energy: -628.015322 where: bonds (distance) C4'-P energy: -132.414 bonds (distance) P-C4' energy: -119.118 flat angles C4'-P-C4' energy: -145.568 flat angles P-C4'-P energy: -83.729 tors. eta vs tors. theta energy: -147.186 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1847.489915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.489915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.040215 (E_RNA) where: Base-Base interactions energy: -1240.035 where: short stacking energy: -503.662 Base-Backbone interact. energy: -2.506 local terms energy: -617.498393 where: bonds (distance) C4'-P energy: -134.806 bonds (distance) P-C4' energy: -122.322 flat angles C4'-P-C4' energy: -124.015 flat angles P-C4'-P energy: -88.162 tors. eta vs tors. theta energy: -148.194 Dist. restrs. and SS energy: 12.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1763.612908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.612908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.498544 (E_RNA) where: Base-Base interactions energy: -1227.793 where: short stacking energy: -496.230 Base-Backbone interact. energy: 0.995 local terms energy: -543.700377 where: bonds (distance) C4'-P energy: -112.914 bonds (distance) P-C4' energy: -99.250 flat angles C4'-P-C4' energy: -123.186 flat angles P-C4'-P energy: -89.588 tors. eta vs tors. theta energy: -118.762 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2775.436673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.436673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.243705 (E_RNA) where: Base-Base interactions energy: -1914.522 where: short stacking energy: -827.221 Base-Backbone interact. energy: -0.713 local terms energy: -862.008874 where: bonds (distance) C4'-P energy: -148.785 bonds (distance) P-C4' energy: -148.483 flat angles C4'-P-C4' energy: -191.307 flat angles P-C4'-P energy: -120.312 tors. eta vs tors. theta energy: -253.123 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: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2674.977387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.977387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.780159 (E_RNA) where: Base-Base interactions energy: -1857.582 where: short stacking energy: -767.676 Base-Backbone interact. energy: 8.838 local terms energy: -835.036272 where: bonds (distance) C4'-P energy: -150.010 bonds (distance) P-C4' energy: -139.997 flat angles C4'-P-C4' energy: -176.768 flat angles P-C4'-P energy: -129.177 tors. eta vs tors. theta energy: -239.083 Dist. restrs. and SS energy: 8.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2574.061618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.061618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.878477 (E_RNA) where: Base-Base interactions energy: -1796.269 where: short stacking energy: -731.367 Base-Backbone interact. energy: -1.959 local terms energy: -779.651393 where: bonds (distance) C4'-P energy: -146.769 bonds (distance) P-C4' energy: -153.224 flat angles C4'-P-C4' energy: -170.020 flat angles P-C4'-P energy: -103.839 tors. eta vs tors. theta energy: -205.799 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: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2513.349784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.349784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.262153 (E_RNA) where: Base-Base interactions energy: -1728.995 where: short stacking energy: -728.484 Base-Backbone interact. energy: -4.331 local terms energy: -782.936305 where: bonds (distance) C4'-P energy: -157.095 bonds (distance) P-C4' energy: -130.166 flat angles C4'-P-C4' energy: -167.560 flat angles P-C4'-P energy: -105.590 tors. eta vs tors. theta energy: -222.525 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: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2357.245339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.245339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.362176 (E_RNA) where: Base-Base interactions energy: -1635.364 where: short stacking energy: -678.632 Base-Backbone interact. energy: 0.665 local terms energy: -727.663233 where: bonds (distance) C4'-P energy: -151.323 bonds (distance) P-C4' energy: -137.025 flat angles C4'-P-C4' energy: -155.015 flat angles P-C4'-P energy: -91.091 tors. eta vs tors. theta energy: -193.210 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -2295.762423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.762423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.580185 (E_RNA) where: Base-Base interactions energy: -1596.199 where: short stacking energy: -653.321 Base-Backbone interact. energy: 1.614 local terms energy: -703.995742 where: bonds (distance) C4'-P energy: -123.323 bonds (distance) P-C4' energy: -137.341 flat angles C4'-P-C4' energy: -162.248 flat angles P-C4'-P energy: -98.531 tors. eta vs tors. theta energy: -182.554 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: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -2120.533908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.533908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.687009 (E_RNA) where: Base-Base interactions energy: -1487.448 where: short stacking energy: -596.000 Base-Backbone interact. energy: 3.304 local terms energy: -650.543263 where: bonds (distance) C4'-P energy: -96.728 bonds (distance) P-C4' energy: -143.932 flat angles C4'-P-C4' energy: -155.646 flat angles P-C4'-P energy: -86.085 tors. eta vs tors. theta energy: -168.152 Dist. restrs. and SS energy: 14.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1981.967971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.967971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.283199 (E_RNA) where: Base-Base interactions energy: -1346.056 where: short stacking energy: -543.337 Base-Backbone interact. energy: 0.780 local terms energy: -645.007686 where: bonds (distance) C4'-P energy: -120.016 bonds (distance) P-C4' energy: -127.878 flat angles C4'-P-C4' energy: -139.614 flat angles P-C4'-P energy: -106.360 tors. eta vs tors. theta energy: -151.140 Dist. restrs. and SS energy: 8.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1814.633706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.633706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.488726 (E_RNA) where: Base-Base interactions energy: -1248.916 where: short stacking energy: -509.833 Base-Backbone interact. energy: -3.343 local terms energy: -573.230058 where: bonds (distance) C4'-P energy: -106.924 bonds (distance) P-C4' energy: -124.958 flat angles C4'-P-C4' energy: -127.467 flat angles P-C4'-P energy: -76.609 tors. eta vs tors. theta energy: -137.272 Dist. restrs. and SS energy: 10.855 (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: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1752.053666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.053666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.607217 (E_RNA) where: Base-Base interactions energy: -1189.784 where: short stacking energy: -454.045 Base-Backbone interact. energy: -0.323 local terms energy: -573.500853 where: bonds (distance) C4'-P energy: -122.364 bonds (distance) P-C4' energy: -121.516 flat angles C4'-P-C4' energy: -138.338 flat angles P-C4'-P energy: -80.350 tors. eta vs tors. theta energy: -110.933 Dist. restrs. and SS energy: 11.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2745.889206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.889206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.206294 (E_RNA) where: Base-Base interactions energy: -1870.445 where: short stacking energy: -812.051 Base-Backbone interact. energy: -1.441 local terms energy: -875.319775 where: bonds (distance) C4'-P energy: -166.720 bonds (distance) P-C4' energy: -149.031 flat angles C4'-P-C4' energy: -182.104 flat angles P-C4'-P energy: -120.168 tors. eta vs tors. theta energy: -257.297 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: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2662.012730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.012730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.129484 (E_RNA) where: Base-Base interactions energy: -1838.107 where: short stacking energy: -736.401 Base-Backbone interact. energy: -0.004 local terms energy: -836.018525 where: bonds (distance) C4'-P energy: -156.269 bonds (distance) P-C4' energy: -160.467 flat angles C4'-P-C4' energy: -168.989 flat angles P-C4'-P energy: -129.764 tors. eta vs tors. theta energy: -220.529 Dist. restrs. and SS energy: 12.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2556.441163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.441163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.335927 (E_RNA) where: Base-Base interactions energy: -1794.762 where: short stacking energy: -746.795 Base-Backbone interact. energy: -4.388 local terms energy: -759.185694 where: bonds (distance) C4'-P energy: -129.662 bonds (distance) P-C4' energy: -140.058 flat angles C4'-P-C4' energy: -162.820 flat angles P-C4'-P energy: -113.018 tors. eta vs tors. theta energy: -213.627 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2485.274533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.274533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.302215 (E_RNA) where: Base-Base interactions energy: -1740.775 where: short stacking energy: -722.233 Base-Backbone interact. energy: -0.569 local terms energy: -750.958927 where: bonds (distance) C4'-P energy: -142.247 bonds (distance) P-C4' energy: -138.410 flat angles C4'-P-C4' energy: -170.308 flat angles P-C4'-P energy: -98.313 tors. eta vs tors. theta energy: -201.680 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2368.195918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.195918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.956389 (E_RNA) where: Base-Base interactions energy: -1634.984 where: short stacking energy: -705.502 Base-Backbone interact. energy: 0.195 local terms energy: -738.168142 where: bonds (distance) C4'-P energy: -136.295 bonds (distance) P-C4' energy: -146.919 flat angles C4'-P-C4' energy: -144.789 flat angles P-C4'-P energy: -106.828 tors. eta vs tors. theta energy: -203.338 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -2216.063631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.063631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.468600 (E_RNA) where: Base-Base interactions energy: -1506.606 where: short stacking energy: -617.008 Base-Backbone interact. energy: -0.375 local terms energy: -711.487540 where: bonds (distance) C4'-P energy: -129.408 bonds (distance) P-C4' energy: -144.509 flat angles C4'-P-C4' energy: -154.278 flat angles P-C4'-P energy: -99.689 tors. eta vs tors. theta energy: -183.603 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -2080.374683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.374683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.225547 (E_RNA) where: Base-Base interactions energy: -1400.870 where: short stacking energy: -597.741 Base-Backbone interact. energy: 1.271 local terms energy: -690.626420 where: bonds (distance) C4'-P energy: -147.010 bonds (distance) P-C4' energy: -128.634 flat angles C4'-P-C4' energy: -152.786 flat angles P-C4'-P energy: -92.809 tors. eta vs tors. theta energy: -169.388 Dist. restrs. and SS energy: 9.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1988.842805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.842805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.267816 (E_RNA) where: Base-Base interactions energy: -1374.666 where: short stacking energy: -538.133 Base-Backbone interact. energy: -2.996 local terms energy: -615.606106 where: bonds (distance) C4'-P energy: -120.682 bonds (distance) P-C4' energy: -136.656 flat angles C4'-P-C4' energy: -126.397 flat angles P-C4'-P energy: -77.814 tors. eta vs tors. theta energy: -154.058 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1812.074768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.074768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.508599 (E_RNA) where: Base-Base interactions energy: -1238.737 where: short stacking energy: -502.422 Base-Backbone interact. energy: 0.531 local terms energy: -581.302972 where: bonds (distance) C4'-P energy: -117.244 bonds (distance) P-C4' energy: -125.289 flat angles C4'-P-C4' energy: -133.727 flat angles P-C4'-P energy: -91.988 tors. eta vs tors. theta energy: -113.056 Dist. restrs. and SS energy: 7.434 (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: 310 Temperature: 1.350000 Total energy: -1729.727598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.727598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.109753 (E_RNA) where: Base-Base interactions energy: -1188.061 where: short stacking energy: -467.287 Base-Backbone interact. energy: 0.943 local terms energy: -549.992604 where: bonds (distance) C4'-P energy: -113.625 bonds (distance) P-C4' energy: -122.166 flat angles C4'-P-C4' energy: -126.576 flat angles P-C4'-P energy: -73.832 tors. eta vs tors. theta energy: -113.795 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2807.887303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.887303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.871907 (E_RNA) where: Base-Base interactions energy: -1944.980 where: short stacking energy: -815.809 Base-Backbone interact. energy: -3.292 local terms energy: -861.600032 where: bonds (distance) C4'-P energy: -144.334 bonds (distance) P-C4' energy: -163.546 flat angles C4'-P-C4' energy: -176.097 flat angles P-C4'-P energy: -134.768 tors. eta vs tors. theta energy: -242.855 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2646.796614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.796614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.673817 (E_RNA) where: Base-Base interactions energy: -1837.730 where: short stacking energy: -753.134 Base-Backbone interact. energy: 1.949 local terms energy: -820.893312 where: bonds (distance) C4'-P energy: -162.657 bonds (distance) P-C4' energy: -142.922 flat angles C4'-P-C4' energy: -172.549 flat angles P-C4'-P energy: -119.809 tors. eta vs tors. theta energy: -222.956 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2573.147601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.147601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.719002 (E_RNA) where: Base-Base interactions energy: -1755.771 where: short stacking energy: -740.137 Base-Backbone interact. energy: -4.054 local terms energy: -815.894238 where: bonds (distance) C4'-P energy: -155.452 bonds (distance) P-C4' energy: -138.979 flat angles C4'-P-C4' energy: -178.097 flat angles P-C4'-P energy: -125.165 tors. eta vs tors. theta energy: -218.201 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: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2476.888338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.888338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.954634 (E_RNA) where: Base-Base interactions energy: -1725.759 where: short stacking energy: -703.231 Base-Backbone interact. energy: -1.869 local terms energy: -753.326990 where: bonds (distance) C4'-P energy: -154.212 bonds (distance) P-C4' energy: -123.268 flat angles C4'-P-C4' energy: -162.206 flat angles P-C4'-P energy: -105.233 tors. eta vs tors. theta energy: -208.408 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2363.222583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.222583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.770707 (E_RNA) where: Base-Base interactions energy: -1633.998 where: short stacking energy: -693.845 Base-Backbone interact. energy: -0.991 local terms energy: -735.781600 where: bonds (distance) C4'-P energy: -121.902 bonds (distance) P-C4' energy: -128.753 flat angles C4'-P-C4' energy: -177.181 flat angles P-C4'-P energy: -102.165 tors. eta vs tors. theta energy: -205.781 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2312.857374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.857374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.721800 (E_RNA) where: Base-Base interactions energy: -1600.379 where: short stacking energy: -644.168 Base-Backbone interact. energy: -6.217 local terms energy: -709.125968 where: bonds (distance) C4'-P energy: -120.755 bonds (distance) P-C4' energy: -129.825 flat angles C4'-P-C4' energy: -166.829 flat angles P-C4'-P energy: -96.938 tors. eta vs tors. theta energy: -194.779 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -2071.690055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.690055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.879085 (E_RNA) where: Base-Base interactions energy: -1401.187 where: short stacking energy: -552.365 Base-Backbone interact. energy: -1.657 local terms energy: -677.035084 where: bonds (distance) C4'-P energy: -143.042 bonds (distance) P-C4' energy: -134.888 flat angles C4'-P-C4' energy: -149.667 flat angles P-C4'-P energy: -86.721 tors. eta vs tors. theta energy: -162.716 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1974.164052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.164052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.624956 (E_RNA) where: Base-Base interactions energy: -1347.606 where: short stacking energy: -553.303 Base-Backbone interact. energy: -0.513 local terms energy: -634.505737 where: bonds (distance) C4'-P energy: -131.112 bonds (distance) P-C4' energy: -134.828 flat angles C4'-P-C4' energy: -139.811 flat angles P-C4'-P energy: -79.791 tors. eta vs tors. theta energy: -148.964 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1887.737669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.737669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.753056 (E_RNA) where: Base-Base interactions energy: -1273.108 where: short stacking energy: -517.608 Base-Backbone interact. energy: 0.661 local terms energy: -624.306010 where: bonds (distance) C4'-P energy: -128.051 bonds (distance) P-C4' energy: -126.309 flat angles C4'-P-C4' energy: -147.274 flat angles P-C4'-P energy: -90.997 tors. eta vs tors. theta energy: -131.675 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1723.527678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.527678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.645352 (E_RNA) where: Base-Base interactions energy: -1190.005 where: short stacking energy: -466.861 Base-Backbone interact. energy: -1.698 local terms energy: -541.942841 where: bonds (distance) C4'-P energy: -116.943 bonds (distance) P-C4' energy: -120.229 flat angles C4'-P-C4' energy: -133.684 flat angles P-C4'-P energy: -71.084 tors. eta vs tors. theta energy: -100.003 Dist. restrs. and SS energy: 10.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2819.448418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.448418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.904022 (E_RNA) where: Base-Base interactions energy: -1932.409 where: short stacking energy: -813.847 Base-Backbone interact. energy: -1.824 local terms energy: -886.671254 where: bonds (distance) C4'-P energy: -158.405 bonds (distance) P-C4' energy: -171.646 flat angles C4'-P-C4' energy: -181.427 flat angles P-C4'-P energy: -135.326 tors. eta vs tors. theta energy: -239.867 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2645.591398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.591398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.627488 (E_RNA) where: Base-Base interactions energy: -1842.528 where: short stacking energy: -748.590 Base-Backbone interact. energy: -3.242 local terms energy: -809.857163 where: bonds (distance) C4'-P energy: -161.574 bonds (distance) P-C4' energy: -146.074 flat angles C4'-P-C4' energy: -168.876 flat angles P-C4'-P energy: -112.507 tors. eta vs tors. theta energy: -220.827 Dist. restrs. and SS energy: 10.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2594.400089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.400089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.559025 (E_RNA) where: Base-Base interactions energy: -1800.798 where: short stacking energy: -756.730 Base-Backbone interact. energy: -5.708 local terms energy: -790.052796 where: bonds (distance) C4'-P energy: -133.133 bonds (distance) P-C4' energy: -152.725 flat angles C4'-P-C4' energy: -174.544 flat angles P-C4'-P energy: -110.803 tors. eta vs tors. theta energy: -218.848 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: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2511.327532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.327532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.216795 (E_RNA) where: Base-Base interactions energy: -1737.614 where: short stacking energy: -739.548 Base-Backbone interact. energy: -2.190 local terms energy: -780.412713 where: bonds (distance) C4'-P energy: -135.784 bonds (distance) P-C4' energy: -148.436 flat angles C4'-P-C4' energy: -167.412 flat angles P-C4'-P energy: -115.958 tors. eta vs tors. theta energy: -212.823 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2399.840581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.840581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.888131 (E_RNA) where: Base-Base interactions energy: -1658.506 where: short stacking energy: -692.027 Base-Backbone interact. energy: -2.803 local terms energy: -743.579044 where: bonds (distance) C4'-P energy: -133.309 bonds (distance) P-C4' energy: -131.457 flat angles C4'-P-C4' energy: -161.865 flat angles P-C4'-P energy: -103.550 tors. eta vs tors. theta energy: -213.398 Dist. restrs. and SS energy: 5.048 (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: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2328.376131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.376131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.678317 (E_RNA) where: Base-Base interactions energy: -1612.759 where: short stacking energy: -671.184 Base-Backbone interact. energy: 0.258 local terms energy: -720.176421 where: bonds (distance) C4'-P energy: -124.097 bonds (distance) P-C4' energy: -130.794 flat angles C4'-P-C4' energy: -165.795 flat angles P-C4'-P energy: -105.180 tors. eta vs tors. theta energy: -194.310 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2071.050608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.050608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.517930 (E_RNA) where: Base-Base interactions energy: -1405.672 where: short stacking energy: -576.066 Base-Backbone interact. energy: 0.224 local terms energy: -674.070170 where: bonds (distance) C4'-P energy: -126.316 bonds (distance) P-C4' energy: -135.151 flat angles C4'-P-C4' energy: -156.909 flat angles P-C4'-P energy: -89.335 tors. eta vs tors. theta energy: -166.359 Dist. restrs. and SS energy: 8.467 (S_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: 312 Temperature: 1.250000 Total energy: -2025.840547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.840547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.459666 (E_RNA) where: Base-Base interactions energy: -1437.378 where: short stacking energy: -542.185 Base-Backbone interact. energy: 5.673 local terms energy: -602.754586 where: bonds (distance) C4'-P energy: -126.564 bonds (distance) P-C4' energy: -119.910 flat angles C4'-P-C4' energy: -137.210 flat angles P-C4'-P energy: -71.819 tors. eta vs tors. theta energy: -147.252 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1892.053163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.053163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.170740 (E_RNA) where: Base-Base interactions energy: -1264.519 where: short stacking energy: -521.258 Base-Backbone interact. energy: -4.009 local terms energy: -630.641802 where: bonds (distance) C4'-P energy: -125.692 bonds (distance) P-C4' energy: -147.433 flat angles C4'-P-C4' energy: -142.757 flat angles P-C4'-P energy: -74.044 tors. eta vs tors. theta energy: -140.715 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1752.901606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.901606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.674226 (E_RNA) where: Base-Base interactions energy: -1205.015 where: short stacking energy: -481.364 Base-Backbone interact. energy: 1.291 local terms energy: -557.950161 where: bonds (distance) C4'-P energy: -122.379 bonds (distance) P-C4' energy: -127.749 flat angles C4'-P-C4' energy: -124.454 flat angles P-C4'-P energy: -64.537 tors. eta vs tors. theta energy: -118.831 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2838.071252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.071252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.846915 (E_RNA) where: Base-Base interactions energy: -1966.428 where: short stacking energy: -835.227 Base-Backbone interact. energy: 1.282 local terms energy: -876.700854 where: bonds (distance) C4'-P energy: -165.504 bonds (distance) P-C4' energy: -158.866 flat angles C4'-P-C4' energy: -183.267 flat angles P-C4'-P energy: -127.905 tors. eta vs tors. theta energy: -241.160 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2659.160294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.160294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.920167 (E_RNA) where: Base-Base interactions energy: -1835.150 where: short stacking energy: -735.908 Base-Backbone interact. energy: -2.169 local terms energy: -832.600816 where: bonds (distance) C4'-P energy: -156.048 bonds (distance) P-C4' energy: -163.305 flat angles C4'-P-C4' energy: -168.936 flat angles P-C4'-P energy: -116.657 tors. eta vs tors. theta energy: -227.655 Dist. restrs. and SS energy: 10.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2586.812364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.812364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.696073 (E_RNA) where: Base-Base interactions energy: -1785.586 where: short stacking energy: -733.826 Base-Backbone interact. energy: -4.550 local terms energy: -798.559402 where: bonds (distance) C4'-P energy: -148.547 bonds (distance) P-C4' energy: -144.944 flat angles C4'-P-C4' energy: -166.469 flat angles P-C4'-P energy: -123.879 tors. eta vs tors. theta energy: -214.720 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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2505.923289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.923289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.667443 (E_RNA) where: Base-Base interactions energy: -1736.017 where: short stacking energy: -702.669 Base-Backbone interact. energy: -2.341 local terms energy: -771.309501 where: bonds (distance) C4'-P energy: -148.596 bonds (distance) P-C4' energy: -146.177 flat angles C4'-P-C4' energy: -167.302 flat angles P-C4'-P energy: -103.924 tors. eta vs tors. theta energy: -205.311 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2411.743931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.743931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.528862 (E_RNA) where: Base-Base interactions energy: -1647.724 where: short stacking energy: -681.274 Base-Backbone interact. energy: -2.482 local terms energy: -765.322717 where: bonds (distance) C4'-P energy: -134.466 bonds (distance) P-C4' energy: -151.131 flat angles C4'-P-C4' energy: -162.619 flat angles P-C4'-P energy: -106.638 tors. eta vs tors. theta energy: -210.469 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2332.331136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.331136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.995604 (E_RNA) where: Base-Base interactions energy: -1572.886 where: short stacking energy: -639.685 Base-Backbone interact. energy: -1.503 local terms energy: -759.606489 where: bonds (distance) C4'-P energy: -145.045 bonds (distance) P-C4' energy: -151.780 flat angles C4'-P-C4' energy: -156.847 flat angles P-C4'-P energy: -117.974 tors. eta vs tors. theta energy: -187.960 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -2069.337820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.337820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.641079 (E_RNA) where: Base-Base interactions energy: -1385.094 where: short stacking energy: -583.099 Base-Backbone interact. energy: 0.056 local terms energy: -690.602751 where: bonds (distance) C4'-P energy: -136.289 bonds (distance) P-C4' energy: -138.912 flat angles C4'-P-C4' energy: -154.170 flat angles P-C4'-P energy: -87.154 tors. eta vs tors. theta energy: -174.077 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1991.088727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.088727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.522155 (E_RNA) where: Base-Base interactions energy: -1377.259 where: short stacking energy: -537.190 Base-Backbone interact. energy: -2.558 local terms energy: -619.705770 where: bonds (distance) C4'-P energy: -132.634 bonds (distance) P-C4' energy: -128.211 flat angles C4'-P-C4' energy: -136.675 flat angles P-C4'-P energy: -75.604 tors. eta vs tors. theta energy: -146.582 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1881.442454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.442454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.296181 (E_RNA) where: Base-Base interactions energy: -1265.568 where: short stacking energy: -523.824 Base-Backbone interact. energy: 5.248 local terms energy: -629.976056 where: bonds (distance) C4'-P energy: -143.120 bonds (distance) P-C4' energy: -125.398 flat angles C4'-P-C4' energy: -157.640 flat angles P-C4'-P energy: -72.848 tors. eta vs tors. theta energy: -130.971 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1760.614888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.614888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.490231 (E_RNA) where: Base-Base interactions energy: -1197.469 where: short stacking energy: -454.566 Base-Backbone interact. energy: -3.002 local terms energy: -569.019187 where: bonds (distance) C4'-P energy: -130.750 bonds (distance) P-C4' energy: -126.642 flat angles C4'-P-C4' energy: -125.036 flat angles P-C4'-P energy: -81.394 tors. eta vs tors. theta energy: -105.196 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2771.695193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.695193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.952749 (E_RNA) where: Base-Base interactions energy: -1922.027 where: short stacking energy: -827.718 Base-Backbone interact. energy: -1.461 local terms energy: -850.464681 where: bonds (distance) C4'-P energy: -146.167 bonds (distance) P-C4' energy: -145.883 flat angles C4'-P-C4' energy: -187.946 flat angles P-C4'-P energy: -108.234 tors. eta vs tors. theta energy: -262.235 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2662.790602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.790602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.166965 (E_RNA) where: Base-Base interactions energy: -1857.214 where: short stacking energy: -756.562 Base-Backbone interact. energy: -2.772 local terms energy: -810.180928 where: bonds (distance) C4'-P energy: -143.746 bonds (distance) P-C4' energy: -159.275 flat angles C4'-P-C4' energy: -159.865 flat angles P-C4'-P energy: -126.196 tors. eta vs tors. theta energy: -221.100 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2609.541950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.541950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.221453 (E_RNA) where: Base-Base interactions energy: -1786.319 where: short stacking energy: -740.948 Base-Backbone interact. energy: -2.646 local terms energy: -822.257105 where: bonds (distance) C4'-P energy: -156.104 bonds (distance) P-C4' energy: -144.072 flat angles C4'-P-C4' energy: -175.976 flat angles P-C4'-P energy: -125.610 tors. eta vs tors. theta energy: -220.496 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: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2547.520798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.520798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.424264 (E_RNA) where: Base-Base interactions energy: -1753.975 where: short stacking energy: -734.936 Base-Backbone interact. energy: -1.953 local terms energy: -796.496008 where: bonds (distance) C4'-P energy: -139.487 bonds (distance) P-C4' energy: -161.776 flat angles C4'-P-C4' energy: -172.250 flat angles P-C4'-P energy: -108.607 tors. eta vs tors. theta energy: -214.376 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2415.935712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.935712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.684185 (E_RNA) where: Base-Base interactions energy: -1637.503 where: short stacking energy: -697.655 Base-Backbone interact. energy: -1.595 local terms energy: -783.586216 where: bonds (distance) C4'-P energy: -142.846 bonds (distance) P-C4' energy: -151.655 flat angles C4'-P-C4' energy: -174.915 flat angles P-C4'-P energy: -96.409 tors. eta vs tors. theta energy: -217.762 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -2376.687647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.687647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.780461 (E_RNA) where: Base-Base interactions energy: -1643.522 where: short stacking energy: -670.877 Base-Backbone interact. energy: 2.402 local terms energy: -738.659882 where: bonds (distance) C4'-P energy: -149.301 bonds (distance) P-C4' energy: -148.188 flat angles C4'-P-C4' energy: -148.945 flat angles P-C4'-P energy: -98.708 tors. eta vs tors. theta energy: -193.518 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -2132.544425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.544425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.656032 (E_RNA) where: Base-Base interactions energy: -1457.975 where: short stacking energy: -579.908 Base-Backbone interact. energy: -5.678 local terms energy: -676.002733 where: bonds (distance) C4'-P energy: -127.611 bonds (distance) P-C4' energy: -137.544 flat angles C4'-P-C4' energy: -149.319 flat angles P-C4'-P energy: -92.535 tors. eta vs tors. theta energy: -168.993 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -2028.542948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.542948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.352872 (E_RNA) where: Base-Base interactions energy: -1418.920 where: short stacking energy: -569.152 Base-Backbone interact. energy: 1.508 local terms energy: -618.940223 where: bonds (distance) C4'-P energy: -141.203 bonds (distance) P-C4' energy: -117.512 flat angles C4'-P-C4' energy: -139.357 flat angles P-C4'-P energy: -75.734 tors. eta vs tors. theta energy: -145.134 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1862.189332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.189332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.765805 (E_RNA) where: Base-Base interactions energy: -1236.995 where: short stacking energy: -505.472 Base-Backbone interact. energy: -1.147 local terms energy: -630.623192 where: bonds (distance) C4'-P energy: -134.657 bonds (distance) P-C4' energy: -134.040 flat angles C4'-P-C4' energy: -131.333 flat angles P-C4'-P energy: -101.681 tors. eta vs tors. theta energy: -128.912 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1712.107464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.107464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.995696 (E_RNA) where: Base-Base interactions energy: -1160.261 where: short stacking energy: -479.334 Base-Backbone interact. energy: 3.202 local terms energy: -578.936768 where: bonds (distance) C4'-P energy: -119.825 bonds (distance) P-C4' energy: -155.664 flat angles C4'-P-C4' energy: -129.579 flat angles P-C4'-P energy: -71.372 tors. eta vs tors. theta energy: -102.496 Dist. restrs. and SS energy: 23.888 (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: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2813.653032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.653032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.722646 (E_RNA) where: Base-Base interactions energy: -1941.208 where: short stacking energy: -834.806 Base-Backbone interact. energy: 0.407 local terms energy: -874.921666 where: bonds (distance) C4'-P energy: -155.138 bonds (distance) P-C4' energy: -156.886 flat angles C4'-P-C4' energy: -177.008 flat angles P-C4'-P energy: -132.946 tors. eta vs tors. theta energy: -252.944 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2650.411353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.411353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.021112 (E_RNA) where: Base-Base interactions energy: -1844.171 where: short stacking energy: -751.881 Base-Backbone interact. energy: -6.376 local terms energy: -809.473801 where: bonds (distance) C4'-P energy: -146.084 bonds (distance) P-C4' energy: -161.441 flat angles C4'-P-C4' energy: -163.248 flat angles P-C4'-P energy: -118.395 tors. eta vs tors. theta energy: -220.306 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. 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: -2571.203732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.203732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.341906 (E_RNA) where: Base-Base interactions energy: -1770.917 where: short stacking energy: -726.408 Base-Backbone interact. energy: -2.827 local terms energy: -799.597918 where: bonds (distance) C4'-P energy: -141.899 bonds (distance) P-C4' energy: -147.885 flat angles C4'-P-C4' energy: -175.308 flat angles P-C4'-P energy: -122.817 tors. eta vs tors. theta energy: -211.690 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2514.949974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.949974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.011048 (E_RNA) where: Base-Base interactions energy: -1742.856 where: short stacking energy: -738.170 Base-Backbone interact. energy: 1.006 local terms energy: -775.161664 where: bonds (distance) C4'-P energy: -145.575 bonds (distance) P-C4' energy: -142.660 flat angles C4'-P-C4' energy: -164.215 flat angles P-C4'-P energy: -107.484 tors. eta vs tors. theta energy: -215.227 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2400.814507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.814507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.068624 (E_RNA) where: Base-Base interactions energy: -1663.297 where: short stacking energy: -706.218 Base-Backbone interact. energy: 0.603 local terms energy: -747.374387 where: bonds (distance) C4'-P energy: -130.155 bonds (distance) P-C4' energy: -147.652 flat angles C4'-P-C4' energy: -160.844 flat angles P-C4'-P energy: -86.864 tors. eta vs tors. theta energy: -221.859 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -2331.947551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.947551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.069325 (E_RNA) where: Base-Base interactions energy: -1594.804 where: short stacking energy: -674.562 Base-Backbone interact. energy: 1.797 local terms energy: -742.062436 where: bonds (distance) C4'-P energy: -132.077 bonds (distance) P-C4' energy: -140.717 flat angles C4'-P-C4' energy: -152.321 flat angles P-C4'-P energy: -117.394 tors. eta vs tors. theta energy: -199.553 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: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -2087.365759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.365759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.014809 (E_RNA) where: Base-Base interactions energy: -1448.190 where: short stacking energy: -579.751 Base-Backbone interact. energy: -1.194 local terms energy: -643.630836 where: bonds (distance) C4'-P energy: -125.684 bonds (distance) P-C4' energy: -129.992 flat angles C4'-P-C4' energy: -136.341 flat angles P-C4'-P energy: -91.136 tors. eta vs tors. theta energy: -160.479 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1917.102209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.102209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.153107 (E_RNA) where: Base-Base interactions energy: -1293.558 where: short stacking energy: -517.333 Base-Backbone interact. energy: -3.553 local terms energy: -628.042191 where: bonds (distance) C4'-P energy: -140.958 bonds (distance) P-C4' energy: -129.813 flat angles C4'-P-C4' energy: -140.210 flat angles P-C4'-P energy: -91.299 tors. eta vs tors. theta energy: -125.763 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1832.707780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.707780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.830380 (E_RNA) where: Base-Base interactions energy: -1252.021 where: short stacking energy: -506.595 Base-Backbone interact. energy: -1.592 local terms energy: -595.216982 where: bonds (distance) C4'-P energy: -118.437 bonds (distance) P-C4' energy: -125.732 flat angles C4'-P-C4' energy: -125.309 flat angles P-C4'-P energy: -87.945 tors. eta vs tors. theta energy: -137.794 Dist. restrs. and SS energy: 16.123 (S_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: -1846.300657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.300657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.710944 (E_RNA) where: Base-Base interactions energy: -1253.529 where: short stacking energy: -499.260 Base-Backbone interact. energy: 4.406 local terms energy: -608.587126 where: bonds (distance) C4'-P energy: -119.377 bonds (distance) P-C4' energy: -116.376 flat angles C4'-P-C4' energy: -127.005 flat angles P-C4'-P energy: -107.071 tors. eta vs tors. theta energy: -138.757 Dist. restrs. and SS energy: 11.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2787.849425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.849425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.589204 (E_RNA) where: Base-Base interactions energy: -1923.435 where: short stacking energy: -826.116 Base-Backbone interact. energy: 1.222 local terms energy: -868.375298 where: bonds (distance) C4'-P energy: -157.360 bonds (distance) P-C4' energy: -162.681 flat angles C4'-P-C4' energy: -182.491 flat angles P-C4'-P energy: -118.330 tors. eta vs tors. theta energy: -247.514 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: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2674.440155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.440155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.721581 (E_RNA) where: Base-Base interactions energy: -1858.933 where: short stacking energy: -763.081 Base-Backbone interact. energy: -5.581 local terms energy: -820.207720 where: bonds (distance) C4'-P energy: -162.180 bonds (distance) P-C4' energy: -143.838 flat angles C4'-P-C4' energy: -165.979 flat angles P-C4'-P energy: -123.472 tors. eta vs tors. theta energy: -224.738 Dist. restrs. and SS energy: 10.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2599.086539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.086539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.646423 (E_RNA) where: Base-Base interactions energy: -1789.420 where: short stacking energy: -756.610 Base-Backbone interact. energy: -2.193 local terms energy: -809.034244 where: bonds (distance) C4'-P energy: -147.294 bonds (distance) P-C4' energy: -156.392 flat angles C4'-P-C4' energy: -177.255 flat angles P-C4'-P energy: -103.409 tors. eta vs tors. theta energy: -224.684 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2482.904051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.904051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.383127 (E_RNA) where: Base-Base interactions energy: -1729.690 where: short stacking energy: -727.674 Base-Backbone interact. energy: -0.807 local terms energy: -754.886657 where: bonds (distance) C4'-P energy: -146.845 bonds (distance) P-C4' energy: -136.484 flat angles C4'-P-C4' energy: -168.617 flat angles P-C4'-P energy: -94.672 tors. eta vs tors. theta energy: -208.269 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2427.775627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.775627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.942443 (E_RNA) where: Base-Base interactions energy: -1653.019 where: short stacking energy: -700.543 Base-Backbone interact. energy: -2.713 local terms energy: -778.209840 where: bonds (distance) C4'-P energy: -137.967 bonds (distance) P-C4' energy: -161.633 flat angles C4'-P-C4' energy: -161.114 flat angles P-C4'-P energy: -108.128 tors. eta vs tors. theta energy: -209.367 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2287.883685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.883685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.021835 (E_RNA) where: Base-Base interactions energy: -1561.874 where: short stacking energy: -648.866 Base-Backbone interact. energy: -2.341 local terms energy: -726.807068 where: bonds (distance) C4'-P energy: -140.482 bonds (distance) P-C4' energy: -146.880 flat angles C4'-P-C4' energy: -147.274 flat angles P-C4'-P energy: -98.662 tors. eta vs tors. theta energy: -193.508 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: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -2156.314885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.314885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.316314 (E_RNA) where: Base-Base interactions energy: -1491.122 where: short stacking energy: -585.297 Base-Backbone interact. energy: -2.740 local terms energy: -667.453905 where: bonds (distance) C4'-P energy: -109.084 bonds (distance) P-C4' energy: -143.221 flat angles C4'-P-C4' energy: -162.178 flat angles P-C4'-P energy: -93.749 tors. eta vs tors. theta energy: -159.222 Dist. restrs. and SS energy: 5.001 (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: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1988.291167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.291167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.121689 (E_RNA) where: Base-Base interactions energy: -1350.234 where: short stacking energy: -550.691 Base-Backbone interact. energy: -2.237 local terms energy: -641.651053 where: bonds (distance) C4'-P energy: -122.972 bonds (distance) P-C4' energy: -144.887 flat angles C4'-P-C4' energy: -147.230 flat angles P-C4'-P energy: -81.983 tors. eta vs tors. theta energy: -144.579 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1857.142841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.142841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.455688 (E_RNA) where: Base-Base interactions energy: -1267.189 where: short stacking energy: -509.253 Base-Backbone interact. energy: -2.762 local terms energy: -601.504572 where: bonds (distance) C4'-P energy: -134.443 bonds (distance) P-C4' energy: -126.232 flat angles C4'-P-C4' energy: -138.440 flat angles P-C4'-P energy: -68.777 tors. eta vs tors. theta energy: -133.612 Dist. restrs. and SS energy: 14.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1782.143514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.143514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.997329 (E_RNA) where: Base-Base interactions energy: -1229.458 where: short stacking energy: -474.888 Base-Backbone interact. energy: -1.172 local terms energy: -566.368020 where: bonds (distance) C4'-P energy: -124.890 bonds (distance) P-C4' energy: -130.904 flat angles C4'-P-C4' energy: -128.319 flat angles P-C4'-P energy: -68.811 tors. eta vs tors. theta energy: -113.445 Dist. restrs. and SS energy: 14.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2802.324504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.324504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.767564 (E_RNA) where: Base-Base interactions energy: -1941.099 where: short stacking energy: -814.800 Base-Backbone interact. energy: -2.599 local terms energy: -861.069573 where: bonds (distance) C4'-P energy: -149.635 bonds (distance) P-C4' energy: -158.710 flat angles C4'-P-C4' energy: -188.480 flat angles P-C4'-P energy: -118.500 tors. eta vs tors. theta energy: -245.745 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2683.790327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.790327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.824684 (E_RNA) where: Base-Base interactions energy: -1863.425 where: short stacking energy: -772.508 Base-Backbone interact. energy: -5.905 local terms energy: -821.495412 where: bonds (distance) C4'-P energy: -148.981 bonds (distance) P-C4' energy: -162.690 flat angles C4'-P-C4' energy: -157.769 flat angles P-C4'-P energy: -129.139 tors. eta vs tors. theta energy: -222.918 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2597.664415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.664415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.159453 (E_RNA) where: Base-Base interactions energy: -1795.985 where: short stacking energy: -775.009 Base-Backbone interact. energy: -2.174 local terms energy: -802.001095 where: bonds (distance) C4'-P energy: -153.867 bonds (distance) P-C4' energy: -151.359 flat angles C4'-P-C4' energy: -175.646 flat angles P-C4'-P energy: -102.284 tors. eta vs tors. theta energy: -218.845 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: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2509.295297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.295297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.626197 (E_RNA) where: Base-Base interactions energy: -1748.307 where: short stacking energy: -706.984 Base-Backbone interact. energy: 3.891 local terms energy: -768.210232 where: bonds (distance) C4'-P energy: -155.248 bonds (distance) P-C4' energy: -154.574 flat angles C4'-P-C4' energy: -148.153 flat angles P-C4'-P energy: -105.235 tors. eta vs tors. theta energy: -205.000 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2398.725748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.725748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.688827 (E_RNA) where: Base-Base interactions energy: -1648.939 where: short stacking energy: -692.217 Base-Backbone interact. energy: -2.585 local terms energy: -753.164739 where: bonds (distance) C4'-P energy: -138.681 bonds (distance) P-C4' energy: -136.084 flat angles C4'-P-C4' energy: -174.223 flat angles P-C4'-P energy: -104.334 tors. eta vs tors. theta energy: -199.843 Dist. restrs. and SS energy: 5.963 (S_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: 317 Temperature: 1.150000 Total energy: -2291.259482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.259482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.732961 (E_RNA) where: Base-Base interactions energy: -1588.277 where: short stacking energy: -650.340 Base-Backbone interact. energy: 1.362 local terms energy: -712.818524 where: bonds (distance) C4'-P energy: -126.983 bonds (distance) P-C4' energy: -144.547 flat angles C4'-P-C4' energy: -145.356 flat angles P-C4'-P energy: -97.637 tors. eta vs tors. theta energy: -198.296 Dist. restrs. and SS energy: 8.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -2097.984413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.984413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.732776 (E_RNA) where: Base-Base interactions energy: -1463.439 where: short stacking energy: -612.694 Base-Backbone interact. energy: -2.425 local terms energy: -638.869582 where: bonds (distance) C4'-P energy: -118.185 bonds (distance) P-C4' energy: -122.025 flat angles C4'-P-C4' energy: -135.778 flat angles P-C4'-P energy: -87.552 tors. eta vs tors. theta energy: -175.331 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1947.035547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.035547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.252293 (E_RNA) where: Base-Base interactions energy: -1337.474 where: short stacking energy: -549.109 Base-Backbone interact. energy: -1.252 local terms energy: -617.526038 where: bonds (distance) C4'-P energy: -124.059 bonds (distance) P-C4' energy: -120.917 flat angles C4'-P-C4' energy: -135.176 flat angles P-C4'-P energy: -79.978 tors. eta vs tors. theta energy: -157.397 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1890.261637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.261637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.183130 (E_RNA) where: Base-Base interactions energy: -1284.562 where: short stacking energy: -538.360 Base-Backbone interact. energy: 1.662 local terms energy: -620.283800 where: bonds (distance) C4'-P energy: -128.640 bonds (distance) P-C4' energy: -134.141 flat angles C4'-P-C4' energy: -135.725 flat angles P-C4'-P energy: -82.725 tors. eta vs tors. theta energy: -139.053 Dist. restrs. and SS energy: 12.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1679.543840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.543840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.141530 (E_RNA) where: Base-Base interactions energy: -1172.019 where: short stacking energy: -428.207 Base-Backbone interact. energy: 0.673 local terms energy: -525.795631 where: bonds (distance) C4'-P energy: -114.394 bonds (distance) P-C4' energy: -124.249 flat angles C4'-P-C4' energy: -117.073 flat angles P-C4'-P energy: -81.602 tors. eta vs tors. theta energy: -88.478 Dist. restrs. and SS energy: 17.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2783.139759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.139759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.725341 (E_RNA) where: Base-Base interactions energy: -1902.514 where: short stacking energy: -813.670 Base-Backbone interact. energy: -3.113 local terms energy: -879.098328 where: bonds (distance) C4'-P energy: -168.220 bonds (distance) P-C4' energy: -159.155 flat angles C4'-P-C4' energy: -178.726 flat angles P-C4'-P energy: -128.821 tors. eta vs tors. theta energy: -244.176 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2650.843797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.843797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.413261 (E_RNA) where: Base-Base interactions energy: -1888.793 where: short stacking energy: -783.402 Base-Backbone interact. energy: -2.706 local terms energy: -766.914056 where: bonds (distance) C4'-P energy: -121.853 bonds (distance) P-C4' energy: -157.701 flat angles C4'-P-C4' energy: -162.113 flat angles P-C4'-P energy: -94.258 tors. eta vs tors. theta energy: -230.988 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2596.195074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.195074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.927395 (E_RNA) where: Base-Base interactions energy: -1843.096 where: short stacking energy: -759.578 Base-Backbone interact. energy: -1.324 local terms energy: -754.507670 where: bonds (distance) C4'-P energy: -122.756 bonds (distance) P-C4' energy: -126.935 flat angles C4'-P-C4' energy: -175.999 flat angles P-C4'-P energy: -109.220 tors. eta vs tors. theta energy: -219.597 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: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2508.456984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.456984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.741865 (E_RNA) where: Base-Base interactions energy: -1740.490 where: short stacking energy: -723.061 Base-Backbone interact. energy: 1.083 local terms energy: -771.335137 where: bonds (distance) C4'-P energy: -144.416 bonds (distance) P-C4' energy: -144.780 flat angles C4'-P-C4' energy: -159.411 flat angles P-C4'-P energy: -111.940 tors. eta vs tors. theta energy: -210.788 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: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2384.072045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.072045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.174481 (E_RNA) where: Base-Base interactions energy: -1648.425 where: short stacking energy: -692.562 Base-Backbone interact. energy: 2.963 local terms energy: -743.711813 where: bonds (distance) C4'-P energy: -126.248 bonds (distance) P-C4' energy: -137.401 flat angles C4'-P-C4' energy: -161.726 flat angles P-C4'-P energy: -110.841 tors. eta vs tors. theta energy: -207.497 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -2319.800252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.800252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.685862 (E_RNA) where: Base-Base interactions energy: -1582.470 where: short stacking energy: -666.789 Base-Backbone interact. energy: 2.587 local terms energy: -744.803259 where: bonds (distance) C4'-P energy: -137.148 bonds (distance) P-C4' energy: -143.580 flat angles C4'-P-C4' energy: -162.566 flat angles P-C4'-P energy: -107.158 tors. eta vs tors. theta energy: -194.351 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2129.758896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.758896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.260872 (E_RNA) where: Base-Base interactions energy: -1467.672 where: short stacking energy: -601.868 Base-Backbone interact. energy: -0.232 local terms energy: -669.356239 where: bonds (distance) C4'-P energy: -121.233 bonds (distance) P-C4' energy: -145.731 flat angles C4'-P-C4' energy: -159.715 flat angles P-C4'-P energy: -91.061 tors. eta vs tors. theta energy: -151.615 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: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1973.016543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.016543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.188693 (E_RNA) where: Base-Base interactions energy: -1369.097 where: short stacking energy: -540.012 Base-Backbone interact. energy: 6.730 local terms energy: -620.821354 where: bonds (distance) C4'-P energy: -118.641 bonds (distance) P-C4' energy: -117.119 flat angles C4'-P-C4' energy: -153.944 flat angles P-C4'-P energy: -91.415 tors. eta vs tors. theta energy: -139.702 Dist. restrs. and SS energy: 10.172 (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: 318 Temperature: 1.300000 Total energy: -1821.672163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.672163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.319881 (E_RNA) where: Base-Base interactions energy: -1255.548 where: short stacking energy: -515.153 Base-Backbone interact. energy: -0.053 local terms energy: -579.718314 where: bonds (distance) C4'-P energy: -110.984 bonds (distance) P-C4' energy: -124.629 flat angles C4'-P-C4' energy: -138.186 flat angles P-C4'-P energy: -71.580 tors. eta vs tors. theta energy: -134.339 Dist. restrs. and SS energy: 13.648 (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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1695.691972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.691972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.192823 (E_RNA) where: Base-Base interactions energy: -1162.367 where: short stacking energy: -423.506 Base-Backbone interact. energy: -2.549 local terms energy: -556.276918 where: bonds (distance) C4'-P energy: -112.469 bonds (distance) P-C4' energy: -136.789 flat angles C4'-P-C4' energy: -116.981 flat angles P-C4'-P energy: -77.219 tors. eta vs tors. theta energy: -112.819 Dist. restrs. and SS energy: 25.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2773.145015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.145015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.059985 (E_RNA) where: Base-Base interactions energy: -1910.182 where: short stacking energy: -798.916 Base-Backbone interact. energy: -1.396 local terms energy: -863.481985 where: bonds (distance) C4'-P energy: -150.332 bonds (distance) P-C4' energy: -159.548 flat angles C4'-P-C4' energy: -186.666 flat angles P-C4'-P energy: -125.976 tors. eta vs tors. theta energy: -240.960 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2695.089556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.089556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.988431 (E_RNA) where: Base-Base interactions energy: -1884.990 where: short stacking energy: -778.118 Base-Backbone interact. energy: 0.568 local terms energy: -818.566257 where: bonds (distance) C4'-P energy: -140.034 bonds (distance) P-C4' energy: -156.237 flat angles C4'-P-C4' energy: -177.872 flat angles P-C4'-P energy: -110.175 tors. eta vs tors. theta energy: -234.248 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2614.743697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.743697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.735896 (E_RNA) where: Base-Base interactions energy: -1808.083 where: short stacking energy: -788.130 Base-Backbone interact. energy: 0.714 local terms energy: -810.366945 where: bonds (distance) C4'-P energy: -146.974 bonds (distance) P-C4' energy: -132.669 flat angles C4'-P-C4' energy: -178.765 flat angles P-C4'-P energy: -120.857 tors. eta vs tors. theta energy: -231.103 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2473.488176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.488176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.714741 (E_RNA) where: Base-Base interactions energy: -1714.556 where: short stacking energy: -693.498 Base-Backbone interact. energy: -0.982 local terms energy: -760.176926 where: bonds (distance) C4'-P energy: -144.354 bonds (distance) P-C4' energy: -125.805 flat angles C4'-P-C4' energy: -164.068 flat angles P-C4'-P energy: -120.763 tors. eta vs tors. theta energy: -205.187 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: 319 Temperature: 1.100000 Total energy: -2393.717441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.717441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.071981 (E_RNA) where: Base-Base interactions energy: -1652.826 where: short stacking energy: -674.328 Base-Backbone interact. energy: 2.450 local terms energy: -747.695365 where: bonds (distance) C4'-P energy: -134.456 bonds (distance) P-C4' energy: -141.220 flat angles C4'-P-C4' energy: -167.968 flat angles P-C4'-P energy: -102.319 tors. eta vs tors. theta energy: -201.732 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -2294.452833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.452833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.102251 (E_RNA) where: Base-Base interactions energy: -1585.608 where: short stacking energy: -667.072 Base-Backbone interact. energy: -2.125 local terms energy: -710.369476 where: bonds (distance) C4'-P energy: -139.367 bonds (distance) P-C4' energy: -120.347 flat angles C4'-P-C4' energy: -156.525 flat angles P-C4'-P energy: -99.697 tors. eta vs tors. theta energy: -194.433 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -2177.839873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.839873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.911565 (E_RNA) where: Base-Base interactions energy: -1500.816 where: short stacking energy: -620.132 Base-Backbone interact. energy: 0.328 local terms energy: -682.423644 where: bonds (distance) C4'-P energy: -117.068 bonds (distance) P-C4' energy: -133.361 flat angles C4'-P-C4' energy: -149.062 flat angles P-C4'-P energy: -101.875 tors. eta vs tors. theta energy: -181.057 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1961.828995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.828995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.983474 (E_RNA) where: Base-Base interactions energy: -1325.878 where: short stacking energy: -537.626 Base-Backbone interact. energy: -1.672 local terms energy: -643.433265 where: bonds (distance) C4'-P energy: -118.033 bonds (distance) P-C4' energy: -137.577 flat angles C4'-P-C4' energy: -160.030 flat angles P-C4'-P energy: -85.903 tors. eta vs tors. theta energy: -141.890 Dist. restrs. and SS energy: 9.154 (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: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1827.486861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.486861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.067019 (E_RNA) where: Base-Base interactions energy: -1237.086 where: short stacking energy: -525.296 Base-Backbone interact. energy: 2.504 local terms energy: -603.485619 where: bonds (distance) C4'-P energy: -134.301 bonds (distance) P-C4' energy: -119.134 flat angles C4'-P-C4' energy: -136.831 flat angles P-C4'-P energy: -72.330 tors. eta vs tors. theta energy: -140.891 Dist. restrs. and SS energy: 10.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1761.193257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.193257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.243452 (E_RNA) where: Base-Base interactions energy: -1214.872 where: short stacking energy: -498.694 Base-Backbone interact. energy: -5.197 local terms energy: -552.174329 where: bonds (distance) C4'-P energy: -100.564 bonds (distance) P-C4' energy: -108.102 flat angles C4'-P-C4' energy: -126.158 flat angles P-C4'-P energy: -78.758 tors. eta vs tors. theta energy: -138.593 Dist. restrs. and SS energy: 11.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2802.002887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.002887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.443512 (E_RNA) where: Base-Base interactions energy: -1927.440 where: short stacking energy: -825.751 Base-Backbone interact. energy: -1.938 local terms energy: -875.064723 where: bonds (distance) C4'-P energy: -152.708 bonds (distance) P-C4' energy: -165.621 flat angles C4'-P-C4' energy: -181.610 flat angles P-C4'-P energy: -126.743 tors. eta vs tors. theta energy: -248.384 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2676.519556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.519556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.571881 (E_RNA) where: Base-Base interactions energy: -1840.345 where: short stacking energy: -759.353 Base-Backbone interact. energy: -5.915 local terms energy: -840.312512 where: bonds (distance) C4'-P energy: -152.740 bonds (distance) P-C4' energy: -161.727 flat angles C4'-P-C4' energy: -182.677 flat angles P-C4'-P energy: -101.710 tors. eta vs tors. theta energy: -241.458 Dist. restrs. and SS energy: 10.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2593.495156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.495156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.153602 (E_RNA) where: Base-Base interactions energy: -1794.032 where: short stacking energy: -747.634 Base-Backbone interact. energy: -3.474 local terms energy: -798.647669 where: bonds (distance) C4'-P energy: -151.091 bonds (distance) P-C4' energy: -143.269 flat angles C4'-P-C4' energy: -174.543 flat angles P-C4'-P energy: -102.434 tors. eta vs tors. theta energy: -227.310 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2490.825984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.825984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.166936 (E_RNA) where: Base-Base interactions energy: -1726.468 where: short stacking energy: -691.840 Base-Backbone interact. energy: -1.500 local terms energy: -765.199899 where: bonds (distance) C4'-P energy: -142.780 bonds (distance) P-C4' energy: -140.350 flat angles C4'-P-C4' energy: -163.169 flat angles P-C4'-P energy: -106.149 tors. eta vs tors. theta energy: -212.752 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2323.776839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.776839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.629655 (E_RNA) where: Base-Base interactions energy: -1583.502 where: short stacking energy: -648.007 Base-Backbone interact. energy: -1.356 local terms energy: -741.772077 where: bonds (distance) C4'-P energy: -154.880 bonds (distance) P-C4' energy: -141.708 flat angles C4'-P-C4' energy: -154.684 flat angles P-C4'-P energy: -98.717 tors. eta vs tors. theta energy: -191.783 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: 320 Temperature: 1.150000 Total energy: -2387.191454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.191454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.804849 (E_RNA) where: Base-Base interactions energy: -1620.348 where: short stacking energy: -667.770 Base-Backbone interact. energy: 1.156 local terms energy: -770.612920 where: bonds (distance) C4'-P energy: -132.334 bonds (distance) P-C4' energy: -146.150 flat angles C4'-P-C4' energy: -165.297 flat angles P-C4'-P energy: -117.346 tors. eta vs tors. theta energy: -209.486 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -2112.862249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.862249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.393132 (E_RNA) where: Base-Base interactions energy: -1474.373 where: short stacking energy: -595.228 Base-Backbone interact. energy: -0.946 local terms energy: -643.074757 where: bonds (distance) C4'-P energy: -120.526 bonds (distance) P-C4' energy: -148.856 flat angles C4'-P-C4' energy: -141.325 flat angles P-C4'-P energy: -68.969 tors. eta vs tors. theta energy: -163.398 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1952.703383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.703383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.268943 (E_RNA) where: Base-Base interactions energy: -1297.828 where: short stacking energy: -545.055 Base-Backbone interact. energy: -6.878 local terms energy: -652.562376 where: bonds (distance) C4'-P energy: -139.600 bonds (distance) P-C4' energy: -108.035 flat angles C4'-P-C4' energy: -152.436 flat angles P-C4'-P energy: -99.927 tors. eta vs tors. theta energy: -152.565 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1890.221443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.221443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.511983 (E_RNA) where: Base-Base interactions energy: -1286.372 where: short stacking energy: -537.568 Base-Backbone interact. energy: -1.800 local terms energy: -608.340896 where: bonds (distance) C4'-P energy: -122.602 bonds (distance) P-C4' energy: -131.642 flat angles C4'-P-C4' energy: -140.103 flat angles P-C4'-P energy: -80.299 tors. eta vs tors. theta energy: -133.695 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1714.829078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.829078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.096253 (E_RNA) where: Base-Base interactions energy: -1184.892 where: short stacking energy: -514.965 Base-Backbone interact. energy: -0.486 local terms energy: -557.718589 where: bonds (distance) C4'-P energy: -110.124 bonds (distance) P-C4' energy: -128.477 flat angles C4'-P-C4' energy: -129.405 flat angles P-C4'-P energy: -71.075 tors. eta vs tors. theta energy: -118.636 Dist. restrs. and SS energy: 28.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2827.025377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.025377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.052493 (E_RNA) where: Base-Base interactions energy: -1964.831 where: short stacking energy: -835.372 Base-Backbone interact. energy: -2.040 local terms energy: -862.181599 where: bonds (distance) C4'-P energy: -150.112 bonds (distance) P-C4' energy: -152.300 flat angles C4'-P-C4' energy: -187.882 flat angles P-C4'-P energy: -121.009 tors. eta vs tors. theta energy: -250.879 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2658.821986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.821986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.961598 (E_RNA) where: Base-Base interactions energy: -1860.834 where: short stacking energy: -758.215 Base-Backbone interact. energy: -5.384 local terms energy: -802.743636 where: bonds (distance) C4'-P energy: -154.650 bonds (distance) P-C4' energy: -153.083 flat angles C4'-P-C4' energy: -167.721 flat angles P-C4'-P energy: -105.102 tors. eta vs tors. theta energy: -222.187 Dist. restrs. and SS energy: 10.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2562.606751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.606751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.188557 (E_RNA) where: Base-Base interactions energy: -1742.776 where: short stacking energy: -733.466 Base-Backbone interact. energy: -1.671 local terms energy: -819.741804 where: bonds (distance) C4'-P energy: -154.156 bonds (distance) P-C4' energy: -142.973 flat angles C4'-P-C4' energy: -177.134 flat angles P-C4'-P energy: -123.232 tors. eta vs tors. theta energy: -222.246 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: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2488.912801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.912801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.240960 (E_RNA) where: Base-Base interactions energy: -1725.589 where: short stacking energy: -701.343 Base-Backbone interact. energy: -2.669 local terms energy: -764.982695 where: bonds (distance) C4'-P energy: -138.424 bonds (distance) P-C4' energy: -145.573 flat angles C4'-P-C4' energy: -168.463 flat angles P-C4'-P energy: -112.258 tors. eta vs tors. theta energy: -200.266 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2365.826104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.826104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.269209 (E_RNA) where: Base-Base interactions energy: -1657.852 where: short stacking energy: -677.633 Base-Backbone interact. energy: 0.947 local terms energy: -713.363345 where: bonds (distance) C4'-P energy: -116.168 bonds (distance) P-C4' energy: -133.719 flat angles C4'-P-C4' energy: -161.100 flat angles P-C4'-P energy: -100.996 tors. eta vs tors. theta energy: -201.380 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -2376.658930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.658930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.718424 (E_RNA) where: Base-Base interactions energy: -1636.460 where: short stacking energy: -681.585 Base-Backbone interact. energy: -0.405 local terms energy: -741.852719 where: bonds (distance) C4'-P energy: -127.627 bonds (distance) P-C4' energy: -149.039 flat angles C4'-P-C4' energy: -164.316 flat angles P-C4'-P energy: -105.451 tors. eta vs tors. theta energy: -195.420 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2109.797800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.797800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.500237 (E_RNA) where: Base-Base interactions energy: -1443.716 where: short stacking energy: -590.298 Base-Backbone interact. energy: -1.820 local terms energy: -669.964016 where: bonds (distance) C4'-P energy: -143.434 bonds (distance) P-C4' energy: -138.548 flat angles C4'-P-C4' energy: -137.735 flat angles P-C4'-P energy: -90.295 tors. eta vs tors. theta energy: -159.952 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1971.989186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.989186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.842595 (E_RNA) where: Base-Base interactions energy: -1307.661 where: short stacking energy: -550.968 Base-Backbone interact. energy: -2.523 local terms energy: -671.657920 where: bonds (distance) C4'-P energy: -124.651 bonds (distance) P-C4' energy: -145.851 flat angles C4'-P-C4' energy: -153.130 flat angles P-C4'-P energy: -98.519 tors. eta vs tors. theta energy: -149.508 Dist. restrs. and SS energy: 9.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1867.803373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.803373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.810951 (E_RNA) where: Base-Base interactions energy: -1260.774 where: short stacking energy: -508.664 Base-Backbone interact. energy: -1.693 local terms energy: -619.344014 where: bonds (distance) C4'-P energy: -128.557 bonds (distance) P-C4' energy: -139.232 flat angles C4'-P-C4' energy: -134.371 flat angles P-C4'-P energy: -91.080 tors. eta vs tors. theta energy: -126.104 Dist. restrs. and SS energy: 14.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1751.014504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.014504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.348598 (E_RNA) where: Base-Base interactions energy: -1216.951 where: short stacking energy: -482.463 Base-Backbone interact. energy: 0.883 local terms energy: -548.280946 where: bonds (distance) C4'-P energy: -126.864 bonds (distance) P-C4' energy: -125.824 flat angles C4'-P-C4' energy: -131.838 flat angles P-C4'-P energy: -48.228 tors. eta vs tors. theta energy: -115.527 Dist. restrs. and SS energy: 13.334 (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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2801.461024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.461024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.336055 (E_RNA) where: Base-Base interactions energy: -1920.747 where: short stacking energy: -826.566 Base-Backbone interact. energy: -3.224 local terms energy: -879.364924 where: bonds (distance) C4'-P energy: -157.332 bonds (distance) P-C4' energy: -154.483 flat angles C4'-P-C4' energy: -177.963 flat angles P-C4'-P energy: -132.879 tors. eta vs tors. theta energy: -256.709 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2666.581703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.581703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.736055 (E_RNA) where: Base-Base interactions energy: -1863.214 where: short stacking energy: -753.343 Base-Backbone interact. energy: 0.904 local terms energy: -815.426061 where: bonds (distance) C4'-P energy: -136.748 bonds (distance) P-C4' energy: -170.661 flat angles C4'-P-C4' energy: -175.105 flat angles P-C4'-P energy: -101.340 tors. eta vs tors. theta energy: -231.572 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2560.493174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.493174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.255064 (E_RNA) where: Base-Base interactions energy: -1756.529 where: short stacking energy: -737.400 Base-Backbone interact. energy: -0.864 local terms energy: -806.861918 where: bonds (distance) C4'-P energy: -163.192 bonds (distance) P-C4' energy: -149.479 flat angles C4'-P-C4' energy: -161.528 flat angles P-C4'-P energy: -119.991 tors. eta vs tors. theta energy: -212.673 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2495.037159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.037159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.952522 (E_RNA) where: Base-Base interactions energy: -1732.088 where: short stacking energy: -711.953 Base-Backbone interact. energy: -0.404 local terms energy: -764.460649 where: bonds (distance) C4'-P energy: -144.416 bonds (distance) P-C4' energy: -137.845 flat angles C4'-P-C4' energy: -160.189 flat angles P-C4'-P energy: -110.652 tors. eta vs tors. theta energy: -211.360 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: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2332.067693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.067693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.457398 (E_RNA) where: Base-Base interactions energy: -1588.742 where: short stacking energy: -635.490 Base-Backbone interact. energy: 0.479 local terms energy: -751.194900 where: bonds (distance) C4'-P energy: -159.248 bonds (distance) P-C4' energy: -138.220 flat angles C4'-P-C4' energy: -171.210 flat angles P-C4'-P energy: -102.730 tors. eta vs tors. theta energy: -179.786 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -2366.004925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.004925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.155785 (E_RNA) where: Base-Base interactions energy: -1631.559 where: short stacking energy: -687.723 Base-Backbone interact. energy: 1.648 local terms energy: -738.245553 where: bonds (distance) C4'-P energy: -143.330 bonds (distance) P-C4' energy: -141.615 flat angles C4'-P-C4' energy: -149.694 flat angles P-C4'-P energy: -100.531 tors. eta vs tors. theta energy: -203.076 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -2114.989242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.989242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.565854 (E_RNA) where: Base-Base interactions energy: -1448.300 where: short stacking energy: -584.575 Base-Backbone interact. energy: -4.082 local terms energy: -668.183368 where: bonds (distance) C4'-P energy: -124.100 bonds (distance) P-C4' energy: -136.546 flat angles C4'-P-C4' energy: -152.296 flat angles P-C4'-P energy: -78.070 tors. eta vs tors. theta energy: -177.171 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1979.524533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.524533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.914874 (E_RNA) where: Base-Base interactions energy: -1358.479 where: short stacking energy: -532.160 Base-Backbone interact. energy: 4.605 local terms energy: -637.040542 where: bonds (distance) C4'-P energy: -130.101 bonds (distance) P-C4' energy: -137.815 flat angles C4'-P-C4' energy: -153.898 flat angles P-C4'-P energy: -83.553 tors. eta vs tors. theta energy: -131.673 Dist. restrs. and SS energy: 11.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1875.905024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.905024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.448983 (E_RNA) where: Base-Base interactions energy: -1267.349 where: short stacking energy: -524.219 Base-Backbone interact. energy: 0.034 local terms energy: -622.133479 where: bonds (distance) C4'-P energy: -112.680 bonds (distance) P-C4' energy: -124.550 flat angles C4'-P-C4' energy: -146.752 flat angles P-C4'-P energy: -101.967 tors. eta vs tors. theta energy: -136.184 Dist. restrs. and SS energy: 13.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1733.671241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.671241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.597682 (E_RNA) where: Base-Base interactions energy: -1190.132 where: short stacking energy: -487.924 Base-Backbone interact. energy: 1.029 local terms energy: -567.494716 where: bonds (distance) C4'-P energy: -102.892 bonds (distance) P-C4' energy: -109.666 flat angles C4'-P-C4' energy: -152.840 flat angles P-C4'-P energy: -68.134 tors. eta vs tors. theta energy: -133.963 Dist. restrs. and SS energy: 22.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2814.934001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.934001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.452112 (E_RNA) where: Base-Base interactions energy: -1948.535 where: short stacking energy: -798.687 Base-Backbone interact. energy: 0.141 local terms energy: -868.058761 where: bonds (distance) C4'-P energy: -144.999 bonds (distance) P-C4' energy: -159.086 flat angles C4'-P-C4' energy: -168.319 flat angles P-C4'-P energy: -141.971 tors. eta vs tors. theta energy: -253.683 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: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2689.185967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.185967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.480138 (E_RNA) where: Base-Base interactions energy: -1898.430 where: short stacking energy: -746.963 Base-Backbone interact. energy: -0.433 local terms energy: -800.616669 where: bonds (distance) C4'-P energy: -125.344 bonds (distance) P-C4' energy: -154.478 flat angles C4'-P-C4' energy: -174.927 flat angles P-C4'-P energy: -117.476 tors. eta vs tors. theta energy: -228.392 Dist. restrs. and SS energy: 10.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2622.329029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.329029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.424814 (E_RNA) where: Base-Base interactions energy: -1820.883 where: short stacking energy: -723.969 Base-Backbone interact. energy: 1.221 local terms energy: -804.761912 where: bonds (distance) C4'-P energy: -152.633 bonds (distance) P-C4' energy: -150.440 flat angles C4'-P-C4' energy: -168.014 flat angles P-C4'-P energy: -107.175 tors. eta vs tors. theta energy: -226.500 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: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2539.663689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.663689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.780311 (E_RNA) where: Base-Base interactions energy: -1774.772 where: short stacking energy: -735.083 Base-Backbone interact. energy: -0.532 local terms energy: -767.476065 where: bonds (distance) C4'-P energy: -136.216 bonds (distance) P-C4' energy: -150.163 flat angles C4'-P-C4' energy: -156.819 flat angles P-C4'-P energy: -111.455 tors. eta vs tors. theta energy: -212.823 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2306.754526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.754526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.821199 (E_RNA) where: Base-Base interactions energy: -1611.199 where: short stacking energy: -647.738 Base-Backbone interact. energy: -2.402 local terms energy: -698.220290 where: bonds (distance) C4'-P energy: -123.845 bonds (distance) P-C4' energy: -140.738 flat angles C4'-P-C4' energy: -163.089 flat angles P-C4'-P energy: -85.483 tors. eta vs tors. theta energy: -185.065 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2302.410420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.410420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.219911 (E_RNA) where: Base-Base interactions energy: -1559.898 where: short stacking energy: -673.900 Base-Backbone interact. energy: -1.552 local terms energy: -744.770192 where: bonds (distance) C4'-P energy: -140.675 bonds (distance) P-C4' energy: -137.623 flat angles C4'-P-C4' energy: -171.062 flat angles P-C4'-P energy: -106.543 tors. eta vs tors. theta energy: -188.867 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: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -2123.759681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.759681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.706343 (E_RNA) where: Base-Base interactions energy: -1435.498 where: short stacking energy: -581.178 Base-Backbone interact. energy: -1.007 local terms energy: -693.201494 where: bonds (distance) C4'-P energy: -129.784 bonds (distance) P-C4' energy: -130.751 flat angles C4'-P-C4' energy: -160.612 flat angles P-C4'-P energy: -108.010 tors. eta vs tors. theta energy: -164.045 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1967.297674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.297674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.272149 (E_RNA) where: Base-Base interactions energy: -1349.090 where: short stacking energy: -555.815 Base-Backbone interact. energy: 0.490 local terms energy: -626.671473 where: bonds (distance) C4'-P energy: -109.391 bonds (distance) P-C4' energy: -139.148 flat angles C4'-P-C4' energy: -139.706 flat angles P-C4'-P energy: -86.235 tors. eta vs tors. theta energy: -152.191 Dist. restrs. and SS energy: 7.974 (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: 323 Temperature: 1.300000 Total energy: -1888.828318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.828318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.376155 (E_RNA) where: Base-Base interactions energy: -1274.199 where: short stacking energy: -528.955 Base-Backbone interact. energy: -3.108 local terms energy: -622.068966 where: bonds (distance) C4'-P energy: -119.773 bonds (distance) P-C4' energy: -124.197 flat angles C4'-P-C4' energy: -143.130 flat angles P-C4'-P energy: -93.438 tors. eta vs tors. theta energy: -141.531 Dist. restrs. and SS energy: 10.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1772.779324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.779324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.520059 (E_RNA) where: Base-Base interactions energy: -1228.529 where: short stacking energy: -502.114 Base-Backbone interact. energy: -4.864 local terms energy: -553.127460 where: bonds (distance) C4'-P energy: -96.422 bonds (distance) P-C4' energy: -126.670 flat angles C4'-P-C4' energy: -130.652 flat angles P-C4'-P energy: -67.222 tors. eta vs tors. theta energy: -132.161 Dist. restrs. and SS energy: 13.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2818.500932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.500932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.015163 (E_RNA) where: Base-Base interactions energy: -1953.092 where: short stacking energy: -807.289 Base-Backbone interact. energy: -3.827 local terms energy: -863.096520 where: bonds (distance) C4'-P energy: -162.766 bonds (distance) P-C4' energy: -156.042 flat angles C4'-P-C4' energy: -170.243 flat angles P-C4'-P energy: -136.557 tors. eta vs tors. theta energy: -237.489 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: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2668.432572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.432572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.183743 (E_RNA) where: Base-Base interactions energy: -1839.367 where: short stacking energy: -733.016 Base-Backbone interact. energy: -2.818 local terms energy: -835.998623 where: bonds (distance) C4'-P energy: -152.239 bonds (distance) P-C4' energy: -166.197 flat angles C4'-P-C4' energy: -175.885 flat angles P-C4'-P energy: -119.660 tors. eta vs tors. theta energy: -222.017 Dist. restrs. and SS energy: 9.751 (S_DIST_RNA) chem. 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: -2636.770288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.770288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.563537 (E_RNA) where: Base-Base interactions energy: -1826.016 where: short stacking energy: -752.989 Base-Backbone interact. energy: -1.855 local terms energy: -812.692342 where: bonds (distance) C4'-P energy: -169.464 bonds (distance) P-C4' energy: -135.951 flat angles C4'-P-C4' energy: -157.270 flat angles P-C4'-P energy: -119.934 tors. eta vs tors. theta energy: -230.074 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2512.562818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.562818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.499669 (E_RNA) where: Base-Base interactions energy: -1749.348 where: short stacking energy: -718.384 Base-Backbone interact. energy: -1.564 local terms energy: -766.587906 where: bonds (distance) C4'-P energy: -141.726 bonds (distance) P-C4' energy: -157.827 flat angles C4'-P-C4' energy: -157.114 flat angles P-C4'-P energy: -111.575 tors. eta vs tors. theta energy: -198.346 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2390.996907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.996907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.434284 (E_RNA) where: Base-Base interactions energy: -1648.691 where: short stacking energy: -681.513 Base-Backbone interact. energy: -2.722 local terms energy: -742.021554 where: bonds (distance) C4'-P energy: -144.739 bonds (distance) P-C4' energy: -131.018 flat angles C4'-P-C4' energy: -169.479 flat angles P-C4'-P energy: -96.080 tors. eta vs tors. theta energy: -200.707 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: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2286.154663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.154663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.129484 (E_RNA) where: Base-Base interactions energy: -1588.716 where: short stacking energy: -648.290 Base-Backbone interact. energy: 1.403 local terms energy: -704.817124 where: bonds (distance) C4'-P energy: -153.019 bonds (distance) P-C4' energy: -118.380 flat angles C4'-P-C4' energy: -161.591 flat angles P-C4'-P energy: -91.542 tors. eta vs tors. theta energy: -180.285 Dist. restrs. and SS energy: 5.975 (S_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: 324 Temperature: 1.200000 Total energy: -2077.944457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.944457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.678705 (E_RNA) where: Base-Base interactions energy: -1402.493 where: short stacking energy: -578.102 Base-Backbone interact. energy: -4.213 local terms energy: -680.972243 where: bonds (distance) C4'-P energy: -127.784 bonds (distance) P-C4' energy: -145.184 flat angles C4'-P-C4' energy: -145.399 flat angles P-C4'-P energy: -90.425 tors. eta vs tors. theta energy: -172.180 Dist. restrs. and SS energy: 9.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1995.698407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.698407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.546771 (E_RNA) where: Base-Base interactions energy: -1394.387 where: short stacking energy: -560.112 Base-Backbone interact. energy: 4.357 local terms energy: -611.516383 where: bonds (distance) C4'-P energy: -127.477 bonds (distance) P-C4' energy: -120.366 flat angles C4'-P-C4' energy: -135.597 flat angles P-C4'-P energy: -88.318 tors. eta vs tors. theta energy: -139.760 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1881.996619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.996619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.759771 (E_RNA) where: Base-Base interactions energy: -1279.420 where: short stacking energy: -491.136 Base-Backbone interact. energy: -0.026 local terms energy: -615.313449 where: bonds (distance) C4'-P energy: -135.496 bonds (distance) P-C4' energy: -140.416 flat angles C4'-P-C4' energy: -130.889 flat angles P-C4'-P energy: -77.733 tors. eta vs tors. theta energy: -130.780 Dist. restrs. and SS energy: 12.763 (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: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1754.214913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.214913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.922803 (E_RNA) where: Base-Base interactions energy: -1195.207 where: short stacking energy: -480.529 Base-Backbone interact. energy: 0.107 local terms energy: -571.823061 where: bonds (distance) C4'-P energy: -143.884 bonds (distance) P-C4' energy: -110.956 flat angles C4'-P-C4' energy: -112.932 flat angles P-C4'-P energy: -92.261 tors. eta vs tors. theta energy: -111.789 Dist. restrs. and SS energy: 12.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2844.303303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.303303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.443849 (E_RNA) where: Base-Base interactions energy: -1981.787 where: short stacking energy: -809.248 Base-Backbone interact. energy: -1.906 local terms energy: -861.751406 where: bonds (distance) C4'-P energy: -142.517 bonds (distance) P-C4' energy: -153.203 flat angles C4'-P-C4' energy: -183.083 flat angles P-C4'-P energy: -136.925 tors. eta vs tors. theta energy: -246.024 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: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2686.685359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.685359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.694673 (E_RNA) where: Base-Base interactions energy: -1868.803 where: short stacking energy: -764.770 Base-Backbone interact. energy: -2.575 local terms energy: -817.316276 where: bonds (distance) C4'-P energy: -163.714 bonds (distance) P-C4' energy: -125.799 flat angles C4'-P-C4' energy: -179.992 flat angles P-C4'-P energy: -119.107 tors. eta vs tors. theta energy: -228.704 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: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2599.958625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.958625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.687555 (E_RNA) where: Base-Base interactions energy: -1817.657 where: short stacking energy: -747.312 Base-Backbone interact. energy: -4.396 local terms energy: -787.634421 where: bonds (distance) C4'-P energy: -142.281 bonds (distance) P-C4' energy: -146.168 flat angles C4'-P-C4' energy: -173.756 flat angles P-C4'-P energy: -107.983 tors. eta vs tors. theta energy: -217.447 Dist. restrs. and SS energy: 9.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2459.285099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.285099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.368904 (E_RNA) where: Base-Base interactions energy: -1720.029 where: short stacking energy: -713.493 Base-Backbone interact. energy: -2.718 local terms energy: -738.622381 where: bonds (distance) C4'-P energy: -150.401 bonds (distance) P-C4' energy: -133.298 flat angles C4'-P-C4' energy: -146.477 flat angles P-C4'-P energy: -101.225 tors. eta vs tors. theta energy: -207.221 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: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2418.218616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.218616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.869314 (E_RNA) where: Base-Base interactions energy: -1674.848 where: short stacking energy: -682.384 Base-Backbone interact. energy: 3.361 local terms energy: -756.382485 where: bonds (distance) C4'-P energy: -140.758 bonds (distance) P-C4' energy: -134.050 flat angles C4'-P-C4' energy: -171.157 flat angles P-C4'-P energy: -111.124 tors. eta vs tors. theta energy: -199.293 Dist. restrs. and SS energy: 9.651 (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: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2237.832496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.832496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.608337 (E_RNA) where: Base-Base interactions energy: -1556.433 where: short stacking energy: -643.234 Base-Backbone interact. energy: -2.083 local terms energy: -687.092138 where: bonds (distance) C4'-P energy: -121.565 bonds (distance) P-C4' energy: -131.127 flat angles C4'-P-C4' energy: -139.923 flat angles P-C4'-P energy: -109.168 tors. eta vs tors. theta energy: -185.309 Dist. restrs. and SS energy: 7.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2037.582634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.582634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.630230 (E_RNA) where: Base-Base interactions energy: -1382.636 where: short stacking energy: -569.275 Base-Backbone interact. energy: -1.005 local terms energy: -661.989397 where: bonds (distance) C4'-P energy: -122.055 bonds (distance) P-C4' energy: -149.860 flat angles C4'-P-C4' energy: -143.750 flat angles P-C4'-P energy: -89.362 tors. eta vs tors. theta energy: -156.962 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1934.482265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.482265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.935345 (E_RNA) where: Base-Base interactions energy: -1339.093 where: short stacking energy: -538.183 Base-Backbone interact. energy: 1.400 local terms energy: -607.242720 where: bonds (distance) C4'-P energy: -113.543 bonds (distance) P-C4' energy: -122.467 flat angles C4'-P-C4' energy: -151.712 flat angles P-C4'-P energy: -82.088 tors. eta vs tors. theta energy: -137.433 Dist. restrs. and SS energy: 10.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1879.302630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.302630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.030148 (E_RNA) where: Base-Base interactions energy: -1315.575 where: short stacking energy: -531.906 Base-Backbone interact. energy: 3.826 local terms energy: -576.281058 where: bonds (distance) C4'-P energy: -102.613 bonds (distance) P-C4' energy: -128.631 flat angles C4'-P-C4' energy: -128.706 flat angles P-C4'-P energy: -75.837 tors. eta vs tors. theta energy: -140.494 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1761.806965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.806965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.789721 (E_RNA) where: Base-Base interactions energy: -1203.331 where: short stacking energy: -468.681 Base-Backbone interact. energy: 2.223 local terms energy: -567.681766 where: bonds (distance) C4'-P energy: -122.701 bonds (distance) P-C4' energy: -113.647 flat angles C4'-P-C4' energy: -119.497 flat angles P-C4'-P energy: -85.821 tors. eta vs tors. theta energy: -126.016 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: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2783.913018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.913018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.892662 (E_RNA) where: Base-Base interactions energy: -1927.733 where: short stacking energy: -832.939 Base-Backbone interact. energy: -0.826 local terms energy: -857.333318 where: bonds (distance) C4'-P energy: -153.345 bonds (distance) P-C4' energy: -143.815 flat angles C4'-P-C4' energy: -182.254 flat angles P-C4'-P energy: -129.341 tors. eta vs tors. theta energy: -248.578 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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2644.364927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.364927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.278562 (E_RNA) where: Base-Base interactions energy: -1809.189 where: short stacking energy: -757.137 Base-Backbone interact. energy: -4.719 local terms energy: -833.370035 where: bonds (distance) C4'-P energy: -159.276 bonds (distance) P-C4' energy: -153.952 flat angles C4'-P-C4' energy: -183.896 flat angles P-C4'-P energy: -104.756 tors. eta vs tors. theta energy: -231.489 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: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2606.557043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.557043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.001080 (E_RNA) where: Base-Base interactions energy: -1815.868 where: short stacking energy: -741.214 Base-Backbone interact. energy: -3.852 local terms energy: -796.281094 where: bonds (distance) C4'-P energy: -141.135 bonds (distance) P-C4' energy: -133.044 flat angles C4'-P-C4' energy: -178.982 flat angles P-C4'-P energy: -120.894 tors. eta vs tors. theta energy: -222.225 Dist. restrs. and SS energy: 9.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2425.931525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.931525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.363123 (E_RNA) where: Base-Base interactions energy: -1677.510 where: short stacking energy: -708.790 Base-Backbone interact. energy: -3.956 local terms energy: -748.897130 where: bonds (distance) C4'-P energy: -126.788 bonds (distance) P-C4' energy: -129.967 flat angles C4'-P-C4' energy: -166.117 flat angles P-C4'-P energy: -110.341 tors. eta vs tors. theta energy: -215.684 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: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2431.053094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.053094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.573972 (E_RNA) where: Base-Base interactions energy: -1676.357 where: short stacking energy: -683.613 Base-Backbone interact. energy: -2.020 local terms energy: -760.197152 where: bonds (distance) C4'-P energy: -135.726 bonds (distance) P-C4' energy: -140.339 flat angles C4'-P-C4' energy: -167.689 flat angles P-C4'-P energy: -107.550 tors. eta vs tors. theta energy: -208.893 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2235.534435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.534435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.524136 (E_RNA) where: Base-Base interactions energy: -1577.569 where: short stacking energy: -652.576 Base-Backbone interact. energy: -0.437 local terms energy: -670.518155 where: bonds (distance) C4'-P energy: -116.693 bonds (distance) P-C4' energy: -133.103 flat angles C4'-P-C4' energy: -146.144 flat angles P-C4'-P energy: -95.729 tors. eta vs tors. theta energy: -178.849 Dist. restrs. and SS energy: 12.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -2066.704304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.704304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.206375 (E_RNA) where: Base-Base interactions energy: -1435.322 where: short stacking energy: -602.404 Base-Backbone interact. energy: 5.608 local terms energy: -646.492733 where: bonds (distance) C4'-P energy: -108.163 bonds (distance) P-C4' energy: -140.818 flat angles C4'-P-C4' energy: -145.182 flat angles P-C4'-P energy: -97.535 tors. eta vs tors. theta energy: -154.794 Dist. restrs. and SS energy: 9.502 (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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -2053.140826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.140826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.232159 (E_RNA) where: Base-Base interactions energy: -1433.349 where: short stacking energy: -573.965 Base-Backbone interact. energy: 0.975 local terms energy: -627.858172 where: bonds (distance) C4'-P energy: -124.732 bonds (distance) P-C4' energy: -106.755 flat angles C4'-P-C4' energy: -147.623 flat angles P-C4'-P energy: -84.000 tors. eta vs tors. theta energy: -164.749 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1830.992757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.992757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.569548 (E_RNA) where: Base-Base interactions energy: -1266.864 where: short stacking energy: -522.238 Base-Backbone interact. energy: -0.953 local terms energy: -577.752939 where: bonds (distance) C4'-P energy: -125.538 bonds (distance) P-C4' energy: -126.584 flat angles C4'-P-C4' energy: -139.505 flat angles P-C4'-P energy: -69.364 tors. eta vs tors. theta energy: -116.763 Dist. restrs. and SS energy: 14.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1757.166694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.166694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.842321 (E_RNA) where: Base-Base interactions energy: -1187.947 where: short stacking energy: -481.079 Base-Backbone interact. energy: -2.263 local terms energy: -584.632191 where: bonds (distance) C4'-P energy: -116.309 bonds (distance) P-C4' energy: -128.496 flat angles C4'-P-C4' energy: -142.937 flat angles P-C4'-P energy: -78.182 tors. eta vs tors. theta energy: -118.709 Dist. restrs. and SS energy: 17.676 (S_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: 327 Temperature: 0.900000 Total energy: -2806.406052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.406052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.892723 (E_RNA) where: Base-Base interactions energy: -1936.158 where: short stacking energy: -826.353 Base-Backbone interact. energy: -0.494 local terms energy: -871.240481 where: bonds (distance) C4'-P energy: -158.067 bonds (distance) P-C4' energy: -166.222 flat angles C4'-P-C4' energy: -191.012 flat angles P-C4'-P energy: -112.828 tors. eta vs tors. theta energy: -243.111 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2650.700384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.700384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.890488 (E_RNA) where: Base-Base interactions energy: -1828.972 where: short stacking energy: -784.493 Base-Backbone interact. energy: -3.415 local terms energy: -820.503108 where: bonds (distance) C4'-P energy: -144.297 bonds (distance) P-C4' energy: -154.273 flat angles C4'-P-C4' energy: -170.780 flat angles P-C4'-P energy: -117.171 tors. eta vs tors. theta energy: -233.982 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2617.462076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.462076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.114478 (E_RNA) where: Base-Base interactions energy: -1828.691 where: short stacking energy: -744.800 Base-Backbone interact. energy: -3.778 local terms energy: -795.645678 where: bonds (distance) C4'-P energy: -145.935 bonds (distance) P-C4' energy: -153.159 flat angles C4'-P-C4' energy: -169.918 flat angles P-C4'-P energy: -113.106 tors. eta vs tors. theta energy: -213.529 Dist. restrs. and SS energy: 10.652 (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: 327 Temperature: 1.050000 Total energy: -2508.537282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.537282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.553655 (E_RNA) where: Base-Base interactions energy: -1738.550 where: short stacking energy: -696.136 Base-Backbone interact. energy: -0.742 local terms energy: -773.261441 where: bonds (distance) C4'-P energy: -154.168 bonds (distance) P-C4' energy: -135.390 flat angles C4'-P-C4' energy: -169.846 flat angles P-C4'-P energy: -121.166 tors. eta vs tors. theta energy: -192.692 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2410.333615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.333615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.955483 (E_RNA) where: Base-Base interactions energy: -1639.862 where: short stacking energy: -689.764 Base-Backbone interact. energy: -4.239 local terms energy: -768.854454 where: bonds (distance) C4'-P energy: -160.963 bonds (distance) P-C4' energy: -145.141 flat angles C4'-P-C4' energy: -149.962 flat angles P-C4'-P energy: -100.108 tors. eta vs tors. theta energy: -212.681 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -2242.709746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.709746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.946171 (E_RNA) where: Base-Base interactions energy: -1550.188 where: short stacking energy: -620.855 Base-Backbone interact. energy: -1.262 local terms energy: -700.496036 where: bonds (distance) C4'-P energy: -116.083 bonds (distance) P-C4' energy: -135.987 flat angles C4'-P-C4' energy: -162.878 flat angles P-C4'-P energy: -102.084 tors. eta vs tors. theta energy: -183.464 Dist. restrs. and SS energy: 9.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -2121.926272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.926272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.777536 (E_RNA) where: Base-Base interactions energy: -1462.581 where: short stacking energy: -606.798 Base-Backbone interact. energy: -5.732 local terms energy: -662.464884 where: bonds (distance) C4'-P energy: -125.017 bonds (distance) P-C4' energy: -134.495 flat angles C4'-P-C4' energy: -134.993 flat angles P-C4'-P energy: -93.498 tors. eta vs tors. theta energy: -174.462 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -2088.186292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.186292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.058579 (E_RNA) where: Base-Base interactions energy: -1501.532 where: short stacking energy: -586.555 Base-Backbone interact. energy: 2.327 local terms energy: -600.853335 where: bonds (distance) C4'-P energy: -107.020 bonds (distance) P-C4' energy: -112.519 flat angles C4'-P-C4' energy: -140.908 flat angles P-C4'-P energy: -79.726 tors. eta vs tors. theta energy: -160.680 Dist. restrs. and SS energy: 11.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1869.491527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.491527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.579491 (E_RNA) where: Base-Base interactions energy: -1295.447 where: short stacking energy: -535.191 Base-Backbone interact. energy: 0.689 local terms energy: -581.821418 where: bonds (distance) C4'-P energy: -107.734 bonds (distance) P-C4' energy: -112.730 flat angles C4'-P-C4' energy: -146.837 flat angles P-C4'-P energy: -80.357 tors. eta vs tors. theta energy: -134.163 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1746.378991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.378991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.128813 (E_RNA) where: Base-Base interactions energy: -1192.692 where: short stacking energy: -470.556 Base-Backbone interact. energy: 5.913 local terms energy: -574.349960 where: bonds (distance) C4'-P energy: -118.563 bonds (distance) P-C4' energy: -122.796 flat angles C4'-P-C4' energy: -125.173 flat angles P-C4'-P energy: -92.354 tors. eta vs tors. theta energy: -115.465 Dist. restrs. and SS energy: 14.750 (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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2779.756518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.756518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.725394 (E_RNA) where: Base-Base interactions energy: -1935.585 where: short stacking energy: -802.786 Base-Backbone interact. energy: -2.690 local terms energy: -844.450849 where: bonds (distance) C4'-P energy: -154.413 bonds (distance) P-C4' energy: -151.650 flat angles C4'-P-C4' energy: -179.764 flat angles P-C4'-P energy: -117.305 tors. eta vs tors. theta energy: -241.319 Dist. restrs. and SS energy: 2.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2657.584939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.584939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.674393 (E_RNA) where: Base-Base interactions energy: -1857.674 where: short stacking energy: -792.776 Base-Backbone interact. energy: -5.481 local terms energy: -796.519712 where: bonds (distance) C4'-P energy: -125.487 bonds (distance) P-C4' energy: -148.395 flat angles C4'-P-C4' energy: -172.876 flat angles P-C4'-P energy: -119.034 tors. eta vs tors. theta energy: -230.728 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2599.486105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.486105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.462935 (E_RNA) where: Base-Base interactions energy: -1796.286 where: short stacking energy: -741.760 Base-Backbone interact. energy: -2.828 local terms energy: -813.348748 where: bonds (distance) C4'-P energy: -161.977 bonds (distance) P-C4' energy: -163.574 flat angles C4'-P-C4' energy: -153.320 flat angles P-C4'-P energy: -108.316 tors. eta vs tors. theta energy: -226.162 Dist. restrs. and SS energy: 12.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2489.226447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.226447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.200443 (E_RNA) where: Base-Base interactions energy: -1722.081 where: short stacking energy: -688.405 Base-Backbone interact. energy: -2.020 local terms energy: -768.099413 where: bonds (distance) C4'-P energy: -137.892 bonds (distance) P-C4' energy: -148.572 flat angles C4'-P-C4' energy: -163.985 flat angles P-C4'-P energy: -120.967 tors. eta vs tors. theta energy: -196.684 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2423.558168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.558168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.523030 (E_RNA) where: Base-Base interactions energy: -1680.064 where: short stacking energy: -695.142 Base-Backbone interact. energy: 0.752 local terms energy: -747.210895 where: bonds (distance) C4'-P energy: -133.348 bonds (distance) P-C4' energy: -131.608 flat angles C4'-P-C4' energy: -163.520 flat angles P-C4'-P energy: -112.128 tors. eta vs tors. theta energy: -206.606 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: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2271.088280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.088280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.466307 (E_RNA) where: Base-Base interactions energy: -1566.145 where: short stacking energy: -675.527 Base-Backbone interact. energy: 1.738 local terms energy: -711.059373 where: bonds (distance) C4'-P energy: -135.217 bonds (distance) P-C4' energy: -140.292 flat angles C4'-P-C4' energy: -156.431 flat angles P-C4'-P energy: -92.283 tors. eta vs tors. theta energy: -186.836 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: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -2174.438409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.438409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.709088 (E_RNA) where: Base-Base interactions energy: -1519.873 where: short stacking energy: -596.362 Base-Backbone interact. energy: 3.586 local terms energy: -662.422405 where: bonds (distance) C4'-P energy: -121.084 bonds (distance) P-C4' energy: -127.021 flat angles C4'-P-C4' energy: -151.770 flat angles P-C4'-P energy: -83.593 tors. eta vs tors. theta energy: -178.954 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1968.022579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.022579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.317018 (E_RNA) where: Base-Base interactions energy: -1338.036 where: short stacking energy: -552.319 Base-Backbone interact. energy: -3.897 local terms energy: -631.384283 where: bonds (distance) C4'-P energy: -110.050 bonds (distance) P-C4' energy: -128.720 flat angles C4'-P-C4' energy: -148.544 flat angles P-C4'-P energy: -103.534 tors. eta vs tors. theta energy: -140.536 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: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1840.541476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.541476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.574472 (E_RNA) where: Base-Base interactions energy: -1265.747 where: short stacking energy: -520.017 Base-Backbone interact. energy: 1.497 local terms energy: -585.323690 where: bonds (distance) C4'-P energy: -107.041 bonds (distance) P-C4' energy: -128.663 flat angles C4'-P-C4' energy: -148.980 flat angles P-C4'-P energy: -77.085 tors. eta vs tors. theta energy: -123.555 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1676.949044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.949044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.286390 (E_RNA) where: Base-Base interactions energy: -1167.718 where: short stacking energy: -480.573 Base-Backbone interact. energy: 4.614 local terms energy: -530.183087 where: bonds (distance) C4'-P energy: -115.625 bonds (distance) P-C4' energy: -95.892 flat angles C4'-P-C4' energy: -132.554 flat angles P-C4'-P energy: -66.638 tors. eta vs tors. theta energy: -119.475 Dist. restrs. and SS energy: 16.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2814.157985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.157985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.538382 (E_RNA) where: Base-Base interactions energy: -1941.217 where: short stacking energy: -827.995 Base-Backbone interact. energy: -0.674 local terms energy: -873.647531 where: bonds (distance) C4'-P energy: -159.488 bonds (distance) P-C4' energy: -155.879 flat angles C4'-P-C4' energy: -186.248 flat angles P-C4'-P energy: -127.619 tors. eta vs tors. theta energy: -244.413 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: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2674.262807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.262807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.519915 (E_RNA) where: Base-Base interactions energy: -1846.838 where: short stacking energy: -751.455 Base-Backbone interact. energy: -5.309 local terms energy: -823.373337 where: bonds (distance) C4'-P energy: -153.624 bonds (distance) P-C4' energy: -150.966 flat angles C4'-P-C4' energy: -180.658 flat angles P-C4'-P energy: -120.969 tors. eta vs tors. theta energy: -217.156 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2617.605312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.605312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.727349 (E_RNA) where: Base-Base interactions energy: -1849.650 where: short stacking energy: -747.687 Base-Backbone interact. energy: 0.334 local terms energy: -779.411246 where: bonds (distance) C4'-P energy: -142.239 bonds (distance) P-C4' energy: -138.205 flat angles C4'-P-C4' energy: -163.300 flat angles P-C4'-P energy: -116.005 tors. eta vs tors. theta energy: -219.663 Dist. restrs. and SS energy: 11.122 (S_DIST_RNA) chem. 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: -2457.056604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.056604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.700720 (E_RNA) where: Base-Base interactions energy: -1692.906 where: short stacking energy: -693.819 Base-Backbone interact. energy: -1.089 local terms energy: -767.705584 where: bonds (distance) C4'-P energy: -137.481 bonds (distance) P-C4' energy: -143.137 flat angles C4'-P-C4' energy: -169.381 flat angles P-C4'-P energy: -109.381 tors. eta vs tors. theta energy: -208.325 Dist. restrs. and SS energy: 4.644 (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: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2411.233469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.233469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.942320 (E_RNA) where: Base-Base interactions energy: -1674.293 where: short stacking energy: -681.094 Base-Backbone interact. energy: -1.286 local terms energy: -738.363199 where: bonds (distance) C4'-P energy: -146.118 bonds (distance) P-C4' energy: -141.065 flat angles C4'-P-C4' energy: -155.268 flat angles P-C4'-P energy: -107.697 tors. eta vs tors. theta energy: -188.214 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: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -2275.606625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.606625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.084121 (E_RNA) where: Base-Base interactions energy: -1596.023 where: short stacking energy: -662.834 Base-Backbone interact. energy: 0.322 local terms energy: -687.382878 where: bonds (distance) C4'-P energy: -131.969 bonds (distance) P-C4' energy: -135.231 flat angles C4'-P-C4' energy: -158.825 flat angles P-C4'-P energy: -77.493 tors. eta vs tors. theta energy: -183.865 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -2156.320713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.320713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.484105 (E_RNA) where: Base-Base interactions energy: -1475.495 where: short stacking energy: -612.095 Base-Backbone interact. energy: -1.173 local terms energy: -688.816364 where: bonds (distance) C4'-P energy: -148.500 bonds (distance) P-C4' energy: -139.130 flat angles C4'-P-C4' energy: -147.356 flat angles P-C4'-P energy: -81.400 tors. eta vs tors. theta energy: -172.430 Dist. restrs. and SS energy: 9.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1968.922929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.922929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.342301 (E_RNA) where: Base-Base interactions energy: -1324.260 where: short stacking energy: -554.262 Base-Backbone interact. energy: -2.232 local terms energy: -648.850023 where: bonds (distance) C4'-P energy: -118.909 bonds (distance) P-C4' energy: -125.560 flat angles C4'-P-C4' energy: -140.228 flat angles P-C4'-P energy: -98.895 tors. eta vs tors. theta energy: -165.258 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1854.311727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.311727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.622371 (E_RNA) where: Base-Base interactions energy: -1259.084 where: short stacking energy: -511.260 Base-Backbone interact. energy: 0.591 local terms energy: -606.129650 where: bonds (distance) C4'-P energy: -131.429 bonds (distance) P-C4' energy: -123.992 flat angles C4'-P-C4' energy: -135.496 flat angles P-C4'-P energy: -100.336 tors. eta vs tors. theta energy: -114.876 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1651.002864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.002864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.494812 (E_RNA) where: Base-Base interactions energy: -1137.828 where: short stacking energy: -485.557 Base-Backbone interact. energy: -1.674 local terms energy: -539.993212 where: bonds (distance) C4'-P energy: -110.621 bonds (distance) P-C4' energy: -110.074 flat angles C4'-P-C4' energy: -146.293 flat angles P-C4'-P energy: -55.121 tors. eta vs tors. theta energy: -117.884 Dist. restrs. and SS energy: 28.492 (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: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2835.173319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.173319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.051223 (E_RNA) where: Base-Base interactions energy: -1973.400 where: short stacking energy: -870.911 Base-Backbone interact. energy: -4.304 local terms energy: -859.347741 where: bonds (distance) C4'-P energy: -148.538 bonds (distance) P-C4' energy: -136.834 flat angles C4'-P-C4' energy: -193.120 flat angles P-C4'-P energy: -130.963 tors. eta vs tors. theta energy: -249.894 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2684.281153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.281153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.477102 (E_RNA) where: Base-Base interactions energy: -1855.304 where: short stacking energy: -790.796 Base-Backbone interact. energy: -2.512 local terms energy: -829.660352 where: bonds (distance) C4'-P energy: -145.684 bonds (distance) P-C4' energy: -152.668 flat angles C4'-P-C4' energy: -179.579 flat angles P-C4'-P energy: -117.074 tors. eta vs tors. theta energy: -234.655 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2626.040495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.040495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.884367 (E_RNA) where: Base-Base interactions energy: -1868.326 where: short stacking energy: -750.736 Base-Backbone interact. energy: 1.045 local terms energy: -771.603148 where: bonds (distance) C4'-P energy: -134.861 bonds (distance) P-C4' energy: -147.255 flat angles C4'-P-C4' energy: -171.819 flat angles P-C4'-P energy: -103.149 tors. eta vs tors. theta energy: -214.519 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: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2465.473837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.473837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.122600 (E_RNA) where: Base-Base interactions energy: -1698.888 where: short stacking energy: -703.615 Base-Backbone interact. energy: 1.832 local terms energy: -770.066330 where: bonds (distance) C4'-P energy: -118.641 bonds (distance) P-C4' energy: -154.983 flat angles C4'-P-C4' energy: -169.394 flat angles P-C4'-P energy: -111.824 tors. eta vs tors. theta energy: -215.225 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2391.449891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.449891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.169816 (E_RNA) where: Base-Base interactions energy: -1640.345 where: short stacking energy: -691.093 Base-Backbone interact. energy: -5.657 local terms energy: -749.168208 where: bonds (distance) C4'-P energy: -128.465 bonds (distance) P-C4' energy: -147.694 flat angles C4'-P-C4' energy: -161.066 flat angles P-C4'-P energy: -111.431 tors. eta vs tors. theta energy: -200.512 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2284.418847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.418847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.973354 (E_RNA) where: Base-Base interactions energy: -1572.595 where: short stacking energy: -647.757 Base-Backbone interact. energy: -3.765 local terms energy: -713.613024 where: bonds (distance) C4'-P energy: -127.104 bonds (distance) P-C4' energy: -134.280 flat angles C4'-P-C4' energy: -157.023 flat angles P-C4'-P energy: -102.694 tors. eta vs tors. theta energy: -192.511 Dist. restrs. and SS energy: 5.555 (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: 330 Temperature: 1.200000 Total energy: -2188.957260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.957260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.676595 (E_RNA) where: Base-Base interactions energy: -1514.963 where: short stacking energy: -625.459 Base-Backbone interact. energy: -2.091 local terms energy: -683.622390 where: bonds (distance) C4'-P energy: -127.954 bonds (distance) P-C4' energy: -126.467 flat angles C4'-P-C4' energy: -157.611 flat angles P-C4'-P energy: -82.615 tors. eta vs tors. theta energy: -188.976 Dist. restrs. and SS energy: 11.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -2022.794690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.794690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.054382 (E_RNA) where: Base-Base interactions energy: -1409.049 where: short stacking energy: -582.988 Base-Backbone interact. energy: -0.820 local terms energy: -625.185286 where: bonds (distance) C4'-P energy: -123.816 bonds (distance) P-C4' energy: -145.847 flat angles C4'-P-C4' energy: -139.716 flat angles P-C4'-P energy: -69.728 tors. eta vs tors. theta energy: -146.080 Dist. restrs. and SS energy: 12.260 (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: 330 Temperature: 1.300000 Total energy: -1849.988853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.988853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.094814 (E_RNA) where: Base-Base interactions energy: -1263.976 where: short stacking energy: -531.154 Base-Backbone interact. energy: 4.129 local terms energy: -601.247419 where: bonds (distance) C4'-P energy: -130.787 bonds (distance) P-C4' energy: -104.249 flat angles C4'-P-C4' energy: -153.673 flat angles P-C4'-P energy: -81.127 tors. eta vs tors. theta energy: -131.411 Dist. restrs. and SS energy: 11.106 (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: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1739.980523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.980523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.144637 (E_RNA) where: Base-Base interactions energy: -1180.840 where: short stacking energy: -481.442 Base-Backbone interact. energy: -4.143 local terms energy: -568.161529 where: bonds (distance) C4'-P energy: -110.758 bonds (distance) P-C4' energy: -131.579 flat angles C4'-P-C4' energy: -134.241 flat angles P-C4'-P energy: -76.833 tors. eta vs tors. theta energy: -114.751 Dist. restrs. and SS energy: 13.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2830.188836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.188836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.360786 (E_RNA) where: Base-Base interactions energy: -1953.093 where: short stacking energy: -842.569 Base-Backbone interact. energy: -1.441 local terms energy: -878.826320 where: bonds (distance) C4'-P energy: -157.319 bonds (distance) P-C4' energy: -168.051 flat angles C4'-P-C4' energy: -187.802 flat angles P-C4'-P energy: -109.894 tors. eta vs tors. theta energy: -255.762 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2679.967846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.967846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.127912 (E_RNA) where: Base-Base interactions energy: -1844.609 where: short stacking energy: -785.440 Base-Backbone interact. energy: 3.609 local terms energy: -840.127835 where: bonds (distance) C4'-P energy: -140.070 bonds (distance) P-C4' energy: -161.524 flat angles C4'-P-C4' energy: -178.470 flat angles P-C4'-P energy: -122.033 tors. eta vs tors. theta energy: -238.031 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2642.765457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.765457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.917002 (E_RNA) where: Base-Base interactions energy: -1839.722 where: short stacking energy: -747.556 Base-Backbone interact. energy: -2.217 local terms energy: -814.977774 where: bonds (distance) C4'-P energy: -153.111 bonds (distance) P-C4' energy: -146.898 flat angles C4'-P-C4' energy: -177.002 flat angles P-C4'-P energy: -111.645 tors. eta vs tors. theta energy: -226.321 Dist. restrs. and SS energy: 14.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2431.387409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.387409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.523952 (E_RNA) where: Base-Base interactions energy: -1662.440 where: short stacking energy: -713.018 Base-Backbone interact. energy: 0.347 local terms energy: -772.430392 where: bonds (distance) C4'-P energy: -141.650 bonds (distance) P-C4' energy: -138.514 flat angles C4'-P-C4' energy: -171.262 flat angles P-C4'-P energy: -109.165 tors. eta vs tors. theta energy: -211.840 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2408.727070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.727070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.831461 (E_RNA) where: Base-Base interactions energy: -1707.070 where: short stacking energy: -692.896 Base-Backbone interact. energy: 2.440 local terms energy: -706.201461 where: bonds (distance) C4'-P energy: -137.368 bonds (distance) P-C4' energy: -140.822 flat angles C4'-P-C4' energy: -156.597 flat angles P-C4'-P energy: -93.367 tors. eta vs tors. theta energy: -178.048 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -2259.291066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.291066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.786043 (E_RNA) where: Base-Base interactions energy: -1563.900 where: short stacking energy: -648.828 Base-Backbone interact. energy: -0.752 local terms energy: -701.133513 where: bonds (distance) C4'-P energy: -126.292 bonds (distance) P-C4' energy: -146.593 flat angles C4'-P-C4' energy: -154.988 flat angles P-C4'-P energy: -87.647 tors. eta vs tors. theta energy: -185.614 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2185.270990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.270990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.098260 (E_RNA) where: Base-Base interactions energy: -1543.724 where: short stacking energy: -633.145 Base-Backbone interact. energy: -1.287 local terms energy: -650.088122 where: bonds (distance) C4'-P energy: -111.587 bonds (distance) P-C4' energy: -126.856 flat angles C4'-P-C4' energy: -142.521 flat angles P-C4'-P energy: -91.637 tors. eta vs tors. theta energy: -177.487 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1994.219974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.219974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.617508 (E_RNA) where: Base-Base interactions energy: -1363.434 where: short stacking energy: -527.396 Base-Backbone interact. energy: 1.386 local terms energy: -636.570355 where: bonds (distance) C4'-P energy: -117.418 bonds (distance) P-C4' energy: -139.302 flat angles C4'-P-C4' energy: -149.671 flat angles P-C4'-P energy: -87.899 tors. eta vs tors. theta energy: -142.280 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1860.096491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.096491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.154668 (E_RNA) where: Base-Base interactions energy: -1292.597 where: short stacking energy: -519.279 Base-Backbone interact. energy: 1.772 local terms energy: -579.329694 where: bonds (distance) C4'-P energy: -113.028 bonds (distance) P-C4' energy: -111.404 flat angles C4'-P-C4' energy: -153.388 flat angles P-C4'-P energy: -81.181 tors. eta vs tors. theta energy: -120.329 Dist. restrs. and SS energy: 10.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1723.266730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.266730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.902282 (E_RNA) where: Base-Base interactions energy: -1196.240 where: short stacking energy: -501.851 Base-Backbone interact. energy: 2.884 local terms energy: -551.545768 where: bonds (distance) C4'-P energy: -110.690 bonds (distance) P-C4' energy: -115.313 flat angles C4'-P-C4' energy: -122.316 flat angles P-C4'-P energy: -74.004 tors. eta vs tors. theta energy: -129.223 Dist. restrs. and SS energy: 21.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2817.821938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.821938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.940383 (E_RNA) where: Base-Base interactions energy: -1945.931 where: short stacking energy: -837.221 Base-Backbone interact. energy: -2.433 local terms energy: -871.576397 where: bonds (distance) C4'-P energy: -148.277 bonds (distance) P-C4' energy: -142.233 flat angles C4'-P-C4' energy: -192.483 flat angles P-C4'-P energy: -137.561 tors. eta vs tors. theta energy: -251.022 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: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2685.293288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.293288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.312717 (E_RNA) where: Base-Base interactions energy: -1824.977 where: short stacking energy: -788.825 Base-Backbone interact. energy: 1.844 local terms energy: -864.180145 where: bonds (distance) C4'-P energy: -156.892 bonds (distance) P-C4' energy: -168.221 flat angles C4'-P-C4' energy: -172.622 flat angles P-C4'-P energy: -130.721 tors. eta vs tors. theta energy: -235.725 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: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2584.214142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.214142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.553166 (E_RNA) where: Base-Base interactions energy: -1799.730 where: short stacking energy: -737.017 Base-Backbone interact. energy: -4.833 local terms energy: -789.990336 where: bonds (distance) C4'-P energy: -144.640 bonds (distance) P-C4' energy: -124.394 flat angles C4'-P-C4' energy: -175.076 flat angles P-C4'-P energy: -120.981 tors. eta vs tors. theta energy: -224.899 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2487.813700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.813700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.508137 (E_RNA) where: Base-Base interactions energy: -1713.039 where: short stacking energy: -727.171 Base-Backbone interact. energy: -1.205 local terms energy: -776.264902 where: bonds (distance) C4'-P energy: -150.427 bonds (distance) P-C4' energy: -141.552 flat angles C4'-P-C4' energy: -159.065 flat angles P-C4'-P energy: -109.084 tors. eta vs tors. theta energy: -216.137 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2450.087914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.087914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.723118 (E_RNA) where: Base-Base interactions energy: -1705.623 where: short stacking energy: -729.453 Base-Backbone interact. energy: 0.304 local terms energy: -747.404063 where: bonds (distance) C4'-P energy: -130.842 bonds (distance) P-C4' energy: -156.193 flat angles C4'-P-C4' energy: -170.307 flat angles P-C4'-P energy: -90.233 tors. eta vs tors. theta energy: -199.829 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -2252.479401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.479401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.926114 (E_RNA) where: Base-Base interactions energy: -1552.109 where: short stacking energy: -630.147 Base-Backbone interact. energy: -2.980 local terms energy: -705.837063 where: bonds (distance) C4'-P energy: -125.732 bonds (distance) P-C4' energy: -144.796 flat angles C4'-P-C4' energy: -158.517 flat angles P-C4'-P energy: -99.591 tors. eta vs tors. theta energy: -177.200 Dist. restrs. and SS energy: 8.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2196.168195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.168195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.332602 (E_RNA) where: Base-Base interactions energy: -1480.156 where: short stacking energy: -608.786 Base-Backbone interact. energy: 0.839 local terms energy: -727.016162 where: bonds (distance) C4'-P energy: -142.403 bonds (distance) P-C4' energy: -140.733 flat angles C4'-P-C4' energy: -154.161 flat angles P-C4'-P energy: -105.168 tors. eta vs tors. theta energy: -184.550 Dist. restrs. and SS energy: 10.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1948.516869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.516869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.885817 (E_RNA) where: Base-Base interactions energy: -1302.553 where: short stacking energy: -505.615 Base-Backbone interact. energy: -3.180 local terms energy: -653.152879 where: bonds (distance) C4'-P energy: -144.249 bonds (distance) P-C4' energy: -124.308 flat angles C4'-P-C4' energy: -150.473 flat angles P-C4'-P energy: -95.126 tors. eta vs tors. theta energy: -138.998 Dist. restrs. and SS energy: 10.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1761.077283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.077283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.506381 (E_RNA) where: Base-Base interactions energy: -1198.270 where: short stacking energy: -486.053 Base-Backbone interact. energy: -2.266 local terms energy: -579.970790 where: bonds (distance) C4'-P energy: -125.989 bonds (distance) P-C4' energy: -138.818 flat angles C4'-P-C4' energy: -108.375 flat angles P-C4'-P energy: -80.917 tors. eta vs tors. theta energy: -125.872 Dist. restrs. and SS energy: 19.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1777.327302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.327302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.868885 (E_RNA) where: Base-Base interactions energy: -1235.748 where: short stacking energy: -475.342 Base-Backbone interact. energy: 0.867 local terms energy: -552.987920 where: bonds (distance) C4'-P energy: -116.586 bonds (distance) P-C4' energy: -127.090 flat angles C4'-P-C4' energy: -123.650 flat angles P-C4'-P energy: -74.853 tors. eta vs tors. theta energy: -110.809 Dist. restrs. and SS energy: 10.542 (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: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2810.754328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.754328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.299485 (E_RNA) where: Base-Base interactions energy: -1934.699 where: short stacking energy: -833.876 Base-Backbone interact. energy: -3.916 local terms energy: -873.685256 where: bonds (distance) C4'-P energy: -157.055 bonds (distance) P-C4' energy: -150.133 flat angles C4'-P-C4' energy: -193.670 flat angles P-C4'-P energy: -120.450 tors. eta vs tors. theta energy: -252.377 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2680.344141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.344141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.092351 (E_RNA) where: Base-Base interactions energy: -1844.769 where: short stacking energy: -792.385 Base-Backbone interact. energy: -4.796 local terms energy: -832.527948 where: bonds (distance) C4'-P energy: -137.481 bonds (distance) P-C4' energy: -151.405 flat angles C4'-P-C4' energy: -173.768 flat angles P-C4'-P energy: -132.201 tors. eta vs tors. theta energy: -237.673 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: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2618.582914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.582914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.985191 (E_RNA) where: Base-Base interactions energy: -1841.167 where: short stacking energy: -740.900 Base-Backbone interact. energy: -7.026 local terms energy: -778.792855 where: bonds (distance) C4'-P energy: -134.412 bonds (distance) P-C4' energy: -135.346 flat angles C4'-P-C4' energy: -163.295 flat angles P-C4'-P energy: -119.179 tors. eta vs tors. theta energy: -226.560 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2491.279727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.279727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.704396 (E_RNA) where: Base-Base interactions energy: -1692.907 where: short stacking energy: -745.580 Base-Backbone interact. energy: 0.655 local terms energy: -801.452659 where: bonds (distance) C4'-P energy: -152.189 bonds (distance) P-C4' energy: -156.863 flat angles C4'-P-C4' energy: -167.909 flat angles P-C4'-P energy: -112.465 tors. eta vs tors. theta energy: -212.027 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: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2410.844978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.844978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.184702 (E_RNA) where: Base-Base interactions energy: -1682.265 where: short stacking energy: -685.826 Base-Backbone interact. energy: 3.346 local terms energy: -734.265500 where: bonds (distance) C4'-P energy: -152.880 bonds (distance) P-C4' energy: -141.000 flat angles C4'-P-C4' energy: -153.614 flat angles P-C4'-P energy: -91.750 tors. eta vs tors. theta energy: -195.022 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -2355.007080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.007080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.868685 (E_RNA) where: Base-Base interactions energy: -1623.773 where: short stacking energy: -670.119 Base-Backbone interact. energy: 3.125 local terms energy: -739.220623 where: bonds (distance) C4'-P energy: -139.294 bonds (distance) P-C4' energy: -142.875 flat angles C4'-P-C4' energy: -154.349 flat angles P-C4'-P energy: -107.868 tors. eta vs tors. theta energy: -194.834 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2246.988342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.988342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.947183 (E_RNA) where: Base-Base interactions energy: -1550.841 where: short stacking energy: -633.982 Base-Backbone interact. energy: -4.227 local terms energy: -698.879442 where: bonds (distance) C4'-P energy: -122.190 bonds (distance) P-C4' energy: -114.865 flat angles C4'-P-C4' energy: -165.158 flat angles P-C4'-P energy: -110.545 tors. eta vs tors. theta energy: -186.122 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1984.894925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.894925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.023074 (E_RNA) where: Base-Base interactions energy: -1357.737 where: short stacking energy: -545.466 Base-Backbone interact. energy: -1.605 local terms energy: -630.681011 where: bonds (distance) C4'-P energy: -133.022 bonds (distance) P-C4' energy: -114.917 flat angles C4'-P-C4' energy: -145.918 flat angles P-C4'-P energy: -84.963 tors. eta vs tors. theta energy: -151.862 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1753.105458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.105458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.873375 (E_RNA) where: Base-Base interactions energy: -1200.568 where: short stacking energy: -502.283 Base-Backbone interact. energy: -0.816 local terms energy: -568.489432 where: bonds (distance) C4'-P energy: -116.896 bonds (distance) P-C4' energy: -131.353 flat angles C4'-P-C4' energy: -128.421 flat angles P-C4'-P energy: -80.322 tors. eta vs tors. theta energy: -111.497 Dist. restrs. and SS energy: 16.768 (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: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1710.299519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.299519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.081461 (E_RNA) where: Base-Base interactions energy: -1181.756 where: short stacking energy: -464.387 Base-Backbone interact. energy: -1.775 local terms energy: -541.551100 where: bonds (distance) C4'-P energy: -109.181 bonds (distance) P-C4' energy: -146.389 flat angles C4'-P-C4' energy: -110.186 flat angles P-C4'-P energy: -70.420 tors. eta vs tors. theta energy: -105.375 Dist. restrs. and SS energy: 14.782 (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: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2830.464329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2830.464329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.004004 (E_RNA) where: Base-Base interactions energy: -1971.230 where: short stacking energy: -842.152 Base-Backbone interact. energy: -1.500 local terms energy: -859.274473 where: bonds (distance) C4'-P energy: -155.336 bonds (distance) P-C4' energy: -150.910 flat angles C4'-P-C4' energy: -176.732 flat angles P-C4'-P energy: -122.586 tors. eta vs tors. theta energy: -253.711 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2665.046448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.046448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.108213 (E_RNA) where: Base-Base interactions energy: -1826.050 where: short stacking energy: -777.799 Base-Backbone interact. energy: -4.843 local terms energy: -836.214619 where: bonds (distance) C4'-P energy: -148.039 bonds (distance) P-C4' energy: -162.764 flat angles C4'-P-C4' energy: -178.205 flat angles P-C4'-P energy: -125.494 tors. eta vs tors. theta energy: -221.712 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2597.340678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.340678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.622034 (E_RNA) where: Base-Base interactions energy: -1796.360 where: short stacking energy: -697.977 Base-Backbone interact. energy: -3.591 local terms energy: -807.671790 where: bonds (distance) C4'-P energy: -150.344 bonds (distance) P-C4' energy: -159.336 flat angles C4'-P-C4' energy: -157.303 flat angles P-C4'-P energy: -123.106 tors. eta vs tors. theta energy: -217.583 Dist. restrs. and SS energy: 10.281 (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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2436.497397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.497397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.100825 (E_RNA) where: Base-Base interactions energy: -1678.355 where: short stacking energy: -723.414 Base-Backbone interact. energy: 0.698 local terms energy: -761.443005 where: bonds (distance) C4'-P energy: -129.632 bonds (distance) P-C4' energy: -152.507 flat angles C4'-P-C4' energy: -166.925 flat angles P-C4'-P energy: -94.821 tors. eta vs tors. theta energy: -217.558 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2425.208856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.208856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.783630 (E_RNA) where: Base-Base interactions energy: -1673.311 where: short stacking energy: -676.117 Base-Backbone interact. energy: -2.848 local terms energy: -753.624808 where: bonds (distance) C4'-P energy: -136.702 bonds (distance) P-C4' energy: -144.005 flat angles C4'-P-C4' energy: -166.666 flat angles P-C4'-P energy: -110.568 tors. eta vs tors. theta energy: -195.684 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2273.477779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.477779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.721517 (E_RNA) where: Base-Base interactions energy: -1573.165 where: short stacking energy: -665.818 Base-Backbone interact. energy: 1.264 local terms energy: -706.820786 where: bonds (distance) C4'-P energy: -131.937 bonds (distance) P-C4' energy: -149.686 flat angles C4'-P-C4' energy: -149.476 flat angles P-C4'-P energy: -95.013 tors. eta vs tors. theta energy: -180.709 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2158.648096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.648096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.668308 (E_RNA) where: Base-Base interactions energy: -1519.473 where: short stacking energy: -625.893 Base-Backbone interact. energy: 1.009 local terms energy: -651.204732 where: bonds (distance) C4'-P energy: -125.946 bonds (distance) P-C4' energy: -130.718 flat angles C4'-P-C4' energy: -133.761 flat angles P-C4'-P energy: -85.787 tors. eta vs tors. theta energy: -174.994 Dist. restrs. and SS energy: 11.020 (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: 334 Temperature: 1.250000 Total energy: -2043.388558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.388558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.188527 (E_RNA) where: Base-Base interactions energy: -1440.212 where: short stacking energy: -576.926 Base-Backbone interact. energy: 0.343 local terms energy: -610.319700 where: bonds (distance) C4'-P energy: -125.483 bonds (distance) P-C4' energy: -114.355 flat angles C4'-P-C4' energy: -144.420 flat angles P-C4'-P energy: -79.647 tors. eta vs tors. theta energy: -146.416 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1914.707991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.707991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.099901 (E_RNA) where: Base-Base interactions energy: -1343.989 where: short stacking energy: -525.317 Base-Backbone interact. energy: -4.482 local terms energy: -573.629360 where: bonds (distance) C4'-P energy: -125.387 bonds (distance) P-C4' energy: -135.425 flat angles C4'-P-C4' energy: -128.627 flat angles P-C4'-P energy: -54.070 tors. eta vs tors. theta energy: -130.121 Dist. restrs. and SS energy: 7.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1710.122386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.122386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.664356 (E_RNA) where: Base-Base interactions energy: -1183.127 where: short stacking energy: -482.692 Base-Backbone interact. energy: 1.296 local terms energy: -548.833048 where: bonds (distance) C4'-P energy: -116.444 bonds (distance) P-C4' energy: -111.244 flat angles C4'-P-C4' energy: -130.100 flat angles P-C4'-P energy: -72.939 tors. eta vs tors. theta energy: -118.107 Dist. restrs. and SS energy: 20.542 (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: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2819.549087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.549087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.335022 (E_RNA) where: Base-Base interactions energy: -1944.880 where: short stacking energy: -814.938 Base-Backbone interact. energy: 0.550 local terms energy: -877.004968 where: bonds (distance) C4'-P energy: -156.747 bonds (distance) P-C4' energy: -158.566 flat angles C4'-P-C4' energy: -191.250 flat angles P-C4'-P energy: -112.656 tors. eta vs tors. theta energy: -257.786 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: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2684.158965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.158965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.766413 (E_RNA) where: Base-Base interactions energy: -1823.855 where: short stacking energy: -770.851 Base-Backbone interact. energy: -2.709 local terms energy: -860.202180 where: bonds (distance) C4'-P energy: -151.329 bonds (distance) P-C4' energy: -159.992 flat angles C4'-P-C4' energy: -188.444 flat angles P-C4'-P energy: -132.426 tors. eta vs tors. theta energy: -228.012 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2603.436242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.436242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.931178 (E_RNA) where: Base-Base interactions energy: -1815.263 where: short stacking energy: -727.387 Base-Backbone interact. energy: 3.391 local terms energy: -800.059807 where: bonds (distance) C4'-P energy: -130.816 bonds (distance) P-C4' energy: -148.801 flat angles C4'-P-C4' energy: -186.150 flat angles P-C4'-P energy: -118.437 tors. eta vs tors. theta energy: -215.856 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2468.128101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.128101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.682274 (E_RNA) where: Base-Base interactions energy: -1733.368 where: short stacking energy: -694.309 Base-Backbone interact. energy: -2.374 local terms energy: -736.940284 where: bonds (distance) C4'-P energy: -120.389 bonds (distance) P-C4' energy: -133.808 flat angles C4'-P-C4' energy: -181.597 flat angles P-C4'-P energy: -98.137 tors. eta vs tors. theta energy: -203.010 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2389.215384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.215384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.883913 (E_RNA) where: Base-Base interactions energy: -1648.492 where: short stacking energy: -691.850 Base-Backbone interact. energy: 2.856 local terms energy: -746.247586 where: bonds (distance) C4'-P energy: -139.680 bonds (distance) P-C4' energy: -115.540 flat angles C4'-P-C4' energy: -166.799 flat angles P-C4'-P energy: -110.222 tors. eta vs tors. theta energy: -214.007 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -2321.437128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.437128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.161169 (E_RNA) where: Base-Base interactions energy: -1634.564 where: short stacking energy: -693.781 Base-Backbone interact. energy: -2.260 local terms energy: -691.337193 where: bonds (distance) C4'-P energy: -133.599 bonds (distance) P-C4' energy: -119.179 flat angles C4'-P-C4' energy: -159.574 flat angles P-C4'-P energy: -94.666 tors. eta vs tors. theta energy: -184.319 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -2153.922999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.922999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.335605 (E_RNA) where: Base-Base interactions energy: -1483.062 where: short stacking energy: -596.479 Base-Backbone interact. energy: -0.948 local terms energy: -678.325396 where: bonds (distance) C4'-P energy: -131.601 bonds (distance) P-C4' energy: -146.077 flat angles C4'-P-C4' energy: -155.424 flat angles P-C4'-P energy: -92.286 tors. eta vs tors. theta energy: -152.936 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -2050.823084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.823084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.554242 (E_RNA) where: Base-Base interactions energy: -1428.683 where: short stacking energy: -551.041 Base-Backbone interact. energy: -1.387 local terms energy: -629.483597 where: bonds (distance) C4'-P energy: -128.463 bonds (distance) P-C4' energy: -125.993 flat angles C4'-P-C4' energy: -138.273 flat angles P-C4'-P energy: -95.558 tors. eta vs tors. theta energy: -141.197 Dist. restrs. and SS energy: 8.731 (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: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1895.743130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.743130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.026246 (E_RNA) where: Base-Base interactions energy: -1303.374 where: short stacking energy: -495.020 Base-Backbone interact. energy: -2.145 local terms energy: -600.507302 where: bonds (distance) C4'-P energy: -110.870 bonds (distance) P-C4' energy: -133.810 flat angles C4'-P-C4' energy: -141.741 flat angles P-C4'-P energy: -90.967 tors. eta vs tors. theta energy: -123.119 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1699.028437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.028437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.795677 (E_RNA) where: Base-Base interactions energy: -1160.292 where: short stacking energy: -492.574 Base-Backbone interact. energy: 7.135 local terms energy: -569.639417 where: bonds (distance) C4'-P energy: -113.866 bonds (distance) P-C4' energy: -123.555 flat angles C4'-P-C4' energy: -134.847 flat angles P-C4'-P energy: -79.337 tors. eta vs tors. theta energy: -118.035 Dist. restrs. and SS energy: 23.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2791.203774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.203774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.094944 (E_RNA) where: Base-Base interactions energy: -1934.325 where: short stacking energy: -835.471 Base-Backbone interact. energy: -4.358 local terms energy: -855.411933 where: bonds (distance) C4'-P energy: -152.633 bonds (distance) P-C4' energy: -149.774 flat angles C4'-P-C4' energy: -174.349 flat angles P-C4'-P energy: -127.909 tors. eta vs tors. theta energy: -250.747 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: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2645.347647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.347647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.726064 (E_RNA) where: Base-Base interactions energy: -1831.064 where: short stacking energy: -745.946 Base-Backbone interact. energy: -1.497 local terms energy: -814.165292 where: bonds (distance) C4'-P energy: -163.724 bonds (distance) P-C4' energy: -141.066 flat angles C4'-P-C4' energy: -178.006 flat angles P-C4'-P energy: -108.286 tors. eta vs tors. theta energy: -223.083 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: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2593.330685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.330685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.462041 (E_RNA) where: Base-Base interactions energy: -1802.417 where: short stacking energy: -712.504 Base-Backbone interact. energy: -5.966 local terms energy: -794.079037 where: bonds (distance) C4'-P energy: -137.138 bonds (distance) P-C4' energy: -150.406 flat angles C4'-P-C4' energy: -171.861 flat angles P-C4'-P energy: -104.939 tors. eta vs tors. theta energy: -229.736 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2466.889442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.889442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.269401 (E_RNA) where: Base-Base interactions energy: -1705.029 where: short stacking energy: -683.473 Base-Backbone interact. energy: -2.625 local terms energy: -762.615364 where: bonds (distance) C4'-P energy: -159.839 bonds (distance) P-C4' energy: -154.120 flat angles C4'-P-C4' energy: -157.700 flat angles P-C4'-P energy: -104.712 tors. eta vs tors. theta energy: -186.244 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2382.880050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.880050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.745741 (E_RNA) where: Base-Base interactions energy: -1666.837 where: short stacking energy: -700.636 Base-Backbone interact. energy: 3.695 local terms energy: -721.603332 where: bonds (distance) C4'-P energy: -121.748 bonds (distance) P-C4' energy: -143.218 flat angles C4'-P-C4' energy: -156.688 flat angles P-C4'-P energy: -94.858 tors. eta vs tors. theta energy: -205.091 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: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -2266.157649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.157649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.944982 (E_RNA) where: Base-Base interactions energy: -1579.645 where: short stacking energy: -665.241 Base-Backbone interact. energy: 2.425 local terms energy: -699.724826 where: bonds (distance) C4'-P energy: -129.969 bonds (distance) P-C4' energy: -133.759 flat angles C4'-P-C4' energy: -165.812 flat angles P-C4'-P energy: -73.096 tors. eta vs tors. theta energy: -197.089 Dist. restrs. and SS energy: 10.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -2135.328732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.328732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.818762 (E_RNA) where: Base-Base interactions energy: -1446.507 where: short stacking energy: -580.601 Base-Backbone interact. energy: -2.189 local terms energy: -695.123245 where: bonds (distance) C4'-P energy: -121.223 bonds (distance) P-C4' energy: -152.881 flat angles C4'-P-C4' energy: -152.472 flat angles P-C4'-P energy: -95.226 tors. eta vs tors. theta energy: -173.322 Dist. restrs. and SS energy: 8.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -2019.887565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.887565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.557016 (E_RNA) where: Base-Base interactions energy: -1421.911 where: short stacking energy: -600.824 Base-Backbone interact. energy: -3.037 local terms energy: -611.608669 where: bonds (distance) C4'-P energy: -117.930 bonds (distance) P-C4' energy: -121.182 flat angles C4'-P-C4' energy: -133.102 flat angles P-C4'-P energy: -74.780 tors. eta vs tors. theta energy: -164.614 Dist. restrs. and SS energy: 16.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1888.718438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.718438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.823744 (E_RNA) where: Base-Base interactions energy: -1305.942 where: short stacking energy: -534.539 Base-Backbone interact. energy: -1.727 local terms energy: -591.155058 where: bonds (distance) C4'-P energy: -105.811 bonds (distance) P-C4' energy: -120.914 flat angles C4'-P-C4' energy: -127.332 flat angles P-C4'-P energy: -95.811 tors. eta vs tors. theta energy: -141.287 Dist. restrs. and SS energy: 10.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1720.208133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.208133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.198434 (E_RNA) where: Base-Base interactions energy: -1159.461 where: short stacking energy: -489.663 Base-Backbone interact. energy: 2.658 local terms energy: -596.395854 where: bonds (distance) C4'-P energy: -137.932 bonds (distance) P-C4' energy: -113.928 flat angles C4'-P-C4' energy: -145.696 flat angles P-C4'-P energy: -77.055 tors. eta vs tors. theta energy: -121.785 Dist. restrs. and SS energy: 32.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2827.211675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.211675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.867492 (E_RNA) where: Base-Base interactions energy: -1974.568 where: short stacking energy: -819.050 Base-Backbone interact. energy: -0.916 local terms energy: -853.383366 where: bonds (distance) C4'-P energy: -153.111 bonds (distance) P-C4' energy: -158.998 flat angles C4'-P-C4' energy: -178.154 flat angles P-C4'-P energy: -124.217 tors. eta vs tors. theta energy: -238.903 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2671.460936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.460936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.078372 (E_RNA) where: Base-Base interactions energy: -1849.909 where: short stacking energy: -766.818 Base-Backbone interact. energy: 2.354 local terms energy: -826.523467 where: bonds (distance) C4'-P energy: -138.228 bonds (distance) P-C4' energy: -154.530 flat angles C4'-P-C4' energy: -178.081 flat angles P-C4'-P energy: -126.006 tors. eta vs tors. theta energy: -229.679 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2579.731551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.731551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.527212 (E_RNA) where: Base-Base interactions energy: -1817.369 where: short stacking energy: -732.057 Base-Backbone interact. energy: -3.982 local terms energy: -768.176206 where: bonds (distance) C4'-P energy: -135.604 bonds (distance) P-C4' energy: -135.807 flat angles C4'-P-C4' energy: -170.329 flat angles P-C4'-P energy: -118.876 tors. eta vs tors. theta energy: -207.561 Dist. restrs. and SS energy: 9.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2442.435720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.435720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.091057 (E_RNA) where: Base-Base interactions energy: -1703.818 where: short stacking energy: -686.377 Base-Backbone interact. energy: -4.091 local terms energy: -739.182718 where: bonds (distance) C4'-P energy: -137.579 bonds (distance) P-C4' energy: -153.895 flat angles C4'-P-C4' energy: -153.356 flat angles P-C4'-P energy: -98.960 tors. eta vs tors. theta energy: -195.394 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2415.762255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.762255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.835939 (E_RNA) where: Base-Base interactions energy: -1657.393 where: short stacking energy: -664.772 Base-Backbone interact. energy: -2.604 local terms energy: -757.839725 where: bonds (distance) C4'-P energy: -143.151 bonds (distance) P-C4' energy: -150.092 flat angles C4'-P-C4' energy: -163.689 flat angles P-C4'-P energy: -94.114 tors. eta vs tors. theta energy: -206.793 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2303.751618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.751618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.752156 (E_RNA) where: Base-Base interactions energy: -1593.789 where: short stacking energy: -646.274 Base-Backbone interact. energy: 7.693 local terms energy: -722.656825 where: bonds (distance) C4'-P energy: -121.139 bonds (distance) P-C4' energy: -146.073 flat angles C4'-P-C4' energy: -175.049 flat angles P-C4'-P energy: -92.965 tors. eta vs tors. theta energy: -187.430 Dist. restrs. and SS energy: 5.001 (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: 337 Temperature: 1.200000 Total energy: -2165.333615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.333615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.863995 (E_RNA) where: Base-Base interactions energy: -1495.748 where: short stacking energy: -584.566 Base-Backbone interact. energy: -5.892 local terms energy: -680.223666 where: bonds (distance) C4'-P energy: -127.672 bonds (distance) P-C4' energy: -131.967 flat angles C4'-P-C4' energy: -146.980 flat angles P-C4'-P energy: -102.730 tors. eta vs tors. theta energy: -170.874 Dist. restrs. and SS energy: 16.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1985.238104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.238104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.639655 (E_RNA) where: Base-Base interactions energy: -1340.731 where: short stacking energy: -531.654 Base-Backbone interact. energy: -2.298 local terms energy: -653.610987 where: bonds (distance) C4'-P energy: -132.267 bonds (distance) P-C4' energy: -143.697 flat angles C4'-P-C4' energy: -151.923 flat angles P-C4'-P energy: -86.039 tors. eta vs tors. theta energy: -139.684 Dist. restrs. and SS energy: 11.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1885.771717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.771717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.737666 (E_RNA) where: Base-Base interactions energy: -1277.019 where: short stacking energy: -526.406 Base-Backbone interact. energy: -0.332 local terms energy: -621.386386 where: bonds (distance) C4'-P energy: -128.254 bonds (distance) P-C4' energy: -112.630 flat angles C4'-P-C4' energy: -135.530 flat angles P-C4'-P energy: -90.655 tors. eta vs tors. theta energy: -154.317 Dist. restrs. and SS energy: 12.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1710.051625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.051625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.237882 (E_RNA) where: Base-Base interactions energy: -1179.403 where: short stacking energy: -462.919 Base-Backbone interact. energy: 0.276 local terms energy: -557.110401 where: bonds (distance) C4'-P energy: -127.335 bonds (distance) P-C4' energy: -122.492 flat angles C4'-P-C4' energy: -126.880 flat angles P-C4'-P energy: -83.024 tors. eta vs tors. theta energy: -97.380 Dist. restrs. and SS energy: 26.186 (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: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2836.991143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.991143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.764190 (E_RNA) where: Base-Base interactions energy: -1993.446 where: short stacking energy: -831.782 Base-Backbone interact. energy: 5.626 local terms energy: -851.944031 where: bonds (distance) C4'-P energy: -159.037 bonds (distance) P-C4' energy: -147.216 flat angles C4'-P-C4' energy: -170.085 flat angles P-C4'-P energy: -126.826 tors. eta vs tors. theta energy: -248.780 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: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2694.607098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.607098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.807360 (E_RNA) where: Base-Base interactions energy: -1846.275 where: short stacking energy: -795.438 Base-Backbone interact. energy: -4.557 local terms energy: -845.975462 where: bonds (distance) C4'-P energy: -155.441 bonds (distance) P-C4' energy: -164.504 flat angles C4'-P-C4' energy: -168.149 flat angles P-C4'-P energy: -126.753 tors. eta vs tors. theta energy: -231.129 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: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2564.225338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.225338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.930296 (E_RNA) where: Base-Base interactions energy: -1772.607 where: short stacking energy: -731.598 Base-Backbone interact. energy: -3.115 local terms energy: -798.207708 where: bonds (distance) C4'-P energy: -146.500 bonds (distance) P-C4' energy: -145.526 flat angles C4'-P-C4' energy: -168.553 flat angles P-C4'-P energy: -120.279 tors. eta vs tors. theta energy: -217.350 Dist. restrs. and SS energy: 9.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2478.763951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.763951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.424285 (E_RNA) where: Base-Base interactions energy: -1763.729 where: short stacking energy: -694.413 Base-Backbone interact. energy: -0.839 local terms energy: -717.856799 where: bonds (distance) C4'-P energy: -118.092 bonds (distance) P-C4' energy: -148.952 flat angles C4'-P-C4' energy: -155.407 flat angles P-C4'-P energy: -94.784 tors. eta vs tors. theta energy: -200.622 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2366.953762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.953762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.557651 (E_RNA) where: Base-Base interactions energy: -1659.669 where: short stacking energy: -691.866 Base-Backbone interact. energy: -4.097 local terms energy: -706.791237 where: bonds (distance) C4'-P energy: -137.056 bonds (distance) P-C4' energy: -145.392 flat angles C4'-P-C4' energy: -154.998 flat angles P-C4'-P energy: -84.836 tors. eta vs tors. theta energy: -184.509 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -2274.546485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.546485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.204516 (E_RNA) where: Base-Base interactions energy: -1631.899 where: short stacking energy: -684.469 Base-Backbone interact. energy: -2.717 local terms energy: -644.588510 where: bonds (distance) C4'-P energy: -121.300 bonds (distance) P-C4' energy: -125.680 flat angles C4'-P-C4' energy: -130.621 flat angles P-C4'-P energy: -80.683 tors. eta vs tors. theta energy: -186.305 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -2133.169716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.169716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.317557 (E_RNA) where: Base-Base interactions energy: -1466.710 where: short stacking energy: -609.253 Base-Backbone interact. energy: 1.698 local terms energy: -682.305561 where: bonds (distance) C4'-P energy: -128.932 bonds (distance) P-C4' energy: -121.783 flat angles C4'-P-C4' energy: -162.299 flat angles P-C4'-P energy: -91.894 tors. eta vs tors. theta energy: -177.397 Dist. restrs. and SS energy: 14.148 (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: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -2021.906563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.906563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.036339 (E_RNA) where: Base-Base interactions energy: -1379.031 where: short stacking energy: -597.367 Base-Backbone interact. energy: 0.665 local terms energy: -652.670735 where: bonds (distance) C4'-P energy: -133.840 bonds (distance) P-C4' energy: -121.813 flat angles C4'-P-C4' energy: -132.838 flat angles P-C4'-P energy: -91.860 tors. eta vs tors. theta energy: -172.319 Dist. restrs. and SS energy: 9.130 (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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1870.415236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.415236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.629643 (E_RNA) where: Base-Base interactions energy: -1274.150 where: short stacking energy: -513.642 Base-Backbone interact. energy: 3.380 local terms energy: -606.859880 where: bonds (distance) C4'-P energy: -122.275 bonds (distance) P-C4' energy: -139.912 flat angles C4'-P-C4' energy: -131.228 flat angles P-C4'-P energy: -87.018 tors. eta vs tors. theta energy: -126.426 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: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1702.462548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.462548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.535059 (E_RNA) where: Base-Base interactions energy: -1194.834 where: short stacking energy: -471.463 Base-Backbone interact. energy: 0.381 local terms energy: -532.082147 where: bonds (distance) C4'-P energy: -94.152 bonds (distance) P-C4' energy: -127.303 flat angles C4'-P-C4' energy: -127.631 flat angles P-C4'-P energy: -74.740 tors. eta vs tors. theta energy: -108.257 Dist. restrs. and SS energy: 24.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2828.133591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.133591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.809719 (E_RNA) where: Base-Base interactions energy: -1934.906 where: short stacking energy: -820.502 Base-Backbone interact. energy: -5.090 local terms energy: -890.814608 where: bonds (distance) C4'-P energy: -157.495 bonds (distance) P-C4' energy: -172.910 flat angles C4'-P-C4' energy: -176.159 flat angles P-C4'-P energy: -135.784 tors. eta vs tors. theta energy: -248.467 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2694.723964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.723964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.646091 (E_RNA) where: Base-Base interactions energy: -1841.721 where: short stacking energy: -794.880 Base-Backbone interact. energy: -2.318 local terms energy: -852.606599 where: bonds (distance) C4'-P energy: -145.478 bonds (distance) P-C4' energy: -156.384 flat angles C4'-P-C4' energy: -174.112 flat angles P-C4'-P energy: -126.366 tors. eta vs tors. theta energy: -250.266 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2582.659240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.659240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.558402 (E_RNA) where: Base-Base interactions energy: -1794.205 where: short stacking energy: -723.063 Base-Backbone interact. energy: -3.338 local terms energy: -796.015020 where: bonds (distance) C4'-P energy: -135.109 bonds (distance) P-C4' energy: -168.824 flat angles C4'-P-C4' energy: -167.242 flat angles P-C4'-P energy: -108.175 tors. eta vs tors. theta energy: -216.666 Dist. restrs. and SS energy: 10.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2447.730746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.730746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.198056 (E_RNA) where: Base-Base interactions energy: -1693.508 where: short stacking energy: -689.578 Base-Backbone interact. energy: -4.994 local terms energy: -751.695198 where: bonds (distance) C4'-P energy: -121.249 bonds (distance) P-C4' energy: -149.386 flat angles C4'-P-C4' energy: -166.443 flat angles P-C4'-P energy: -121.854 tors. eta vs tors. theta energy: -192.764 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2419.908493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.908493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.808885 (E_RNA) where: Base-Base interactions energy: -1659.663 where: short stacking energy: -700.408 Base-Backbone interact. energy: -1.231 local terms energy: -761.914296 where: bonds (distance) C4'-P energy: -138.073 bonds (distance) P-C4' energy: -147.531 flat angles C4'-P-C4' energy: -165.218 flat angles P-C4'-P energy: -114.184 tors. eta vs tors. theta energy: -196.909 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -2208.142456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.142456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.059511 (E_RNA) where: Base-Base interactions energy: -1516.839 where: short stacking energy: -620.462 Base-Backbone interact. energy: 0.793 local terms energy: -703.013326 where: bonds (distance) C4'-P energy: -122.770 bonds (distance) P-C4' energy: -139.556 flat angles C4'-P-C4' energy: -158.129 flat angles P-C4'-P energy: -98.972 tors. eta vs tors. theta energy: -183.586 Dist. restrs. and SS energy: 10.917 (S_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: 339 Temperature: 1.200000 Total energy: -2147.022988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.022988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.489354 (E_RNA) where: Base-Base interactions energy: -1490.898 where: short stacking energy: -623.593 Base-Backbone interact. energy: -1.057 local terms energy: -661.534260 where: bonds (distance) C4'-P energy: -109.698 bonds (distance) P-C4' energy: -121.044 flat angles C4'-P-C4' energy: -157.162 flat angles P-C4'-P energy: -95.950 tors. eta vs tors. theta energy: -177.680 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1996.106080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.106080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.442306 (E_RNA) where: Base-Base interactions energy: -1352.815 where: short stacking energy: -574.136 Base-Backbone interact. energy: 0.698 local terms energy: -651.325340 where: bonds (distance) C4'-P energy: -117.904 bonds (distance) P-C4' energy: -142.695 flat angles C4'-P-C4' energy: -132.141 flat angles P-C4'-P energy: -93.582 tors. eta vs tors. theta energy: -165.003 Dist. restrs. and SS energy: 7.336 (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: 339 Temperature: 1.300000 Total energy: -1905.654217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.654217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.825056 (E_RNA) where: Base-Base interactions energy: -1320.239 where: short stacking energy: -526.677 Base-Backbone interact. energy: 3.377 local terms energy: -599.963812 where: bonds (distance) C4'-P energy: -138.942 bonds (distance) P-C4' energy: -108.176 flat angles C4'-P-C4' energy: -133.164 flat angles P-C4'-P energy: -73.842 tors. eta vs tors. theta energy: -145.839 Dist. restrs. and SS energy: 11.171 (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: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1668.758363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.758363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.237934 (E_RNA) where: Base-Base interactions energy: -1149.783 where: short stacking energy: -465.894 Base-Backbone interact. energy: -4.366 local terms energy: -537.088067 where: bonds (distance) C4'-P energy: -111.858 bonds (distance) P-C4' energy: -124.350 flat angles C4'-P-C4' energy: -109.607 flat angles P-C4'-P energy: -83.775 tors. eta vs tors. theta energy: -107.497 Dist. restrs. and SS energy: 22.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2796.120422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.120422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.900974 (E_RNA) where: Base-Base interactions energy: -1949.859 where: short stacking energy: -798.195 Base-Backbone interact. energy: -6.573 local terms energy: -841.468627 where: bonds (distance) C4'-P energy: -147.991 bonds (distance) P-C4' energy: -155.129 flat angles C4'-P-C4' energy: -180.375 flat angles P-C4'-P energy: -119.851 tors. eta vs tors. theta energy: -238.122 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2662.422111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.422111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.434921 (E_RNA) where: Base-Base interactions energy: -1806.787 where: short stacking energy: -768.123 Base-Backbone interact. energy: -3.623 local terms energy: -855.025455 where: bonds (distance) C4'-P energy: -162.337 bonds (distance) P-C4' energy: -157.694 flat angles C4'-P-C4' energy: -177.824 flat angles P-C4'-P energy: -129.120 tors. eta vs tors. theta energy: -228.050 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: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2621.148868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.148868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.981720 (E_RNA) where: Base-Base interactions energy: -1839.634 where: short stacking energy: -773.815 Base-Backbone interact. energy: -2.680 local terms energy: -786.667815 where: bonds (distance) C4'-P energy: -143.356 bonds (distance) P-C4' energy: -131.607 flat angles C4'-P-C4' energy: -171.632 flat angles P-C4'-P energy: -106.584 tors. eta vs tors. theta energy: -233.488 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2503.070495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.070495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.547652 (E_RNA) where: Base-Base interactions energy: -1758.596 where: short stacking energy: -734.023 Base-Backbone interact. energy: -1.742 local terms energy: -748.209987 where: bonds (distance) C4'-P energy: -133.820 bonds (distance) P-C4' energy: -140.319 flat angles C4'-P-C4' energy: -157.990 flat angles P-C4'-P energy: -122.392 tors. eta vs tors. theta energy: -193.688 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2399.378486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.378486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.760855 (E_RNA) where: Base-Base interactions energy: -1656.971 where: short stacking energy: -709.656 Base-Backbone interact. energy: 2.479 local terms energy: -747.268881 where: bonds (distance) C4'-P energy: -134.129 bonds (distance) P-C4' energy: -137.300 flat angles C4'-P-C4' energy: -178.019 flat angles P-C4'-P energy: -96.828 tors. eta vs tors. theta energy: -200.993 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: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2246.813139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.813139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.642838 (E_RNA) where: Base-Base interactions energy: -1529.617 where: short stacking energy: -635.389 Base-Backbone interact. energy: -0.292 local terms energy: -726.733339 where: bonds (distance) C4'-P energy: -143.388 bonds (distance) P-C4' energy: -143.097 flat angles C4'-P-C4' energy: -153.892 flat angles P-C4'-P energy: -98.193 tors. eta vs tors. theta energy: -188.164 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -2155.745612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.745612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.947600 (E_RNA) where: Base-Base interactions energy: -1514.216 where: short stacking energy: -622.548 Base-Backbone interact. energy: 3.715 local terms energy: -650.447278 where: bonds (distance) C4'-P energy: -127.272 bonds (distance) P-C4' energy: -121.698 flat angles C4'-P-C4' energy: -137.096 flat angles P-C4'-P energy: -100.450 tors. eta vs tors. theta energy: -163.932 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -2047.487797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.487797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.549416 (E_RNA) where: Base-Base interactions energy: -1438.276 where: short stacking energy: -609.354 Base-Backbone interact. energy: 2.308 local terms energy: -621.580964 where: bonds (distance) C4'-P energy: -111.939 bonds (distance) P-C4' energy: -115.895 flat angles C4'-P-C4' energy: -137.502 flat angles P-C4'-P energy: -87.065 tors. eta vs tors. theta energy: -169.181 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1860.602901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.602901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.964556 (E_RNA) where: Base-Base interactions energy: -1277.295 where: short stacking energy: -518.593 Base-Backbone interact. energy: 1.462 local terms energy: -596.131310 where: bonds (distance) C4'-P energy: -122.549 bonds (distance) P-C4' energy: -125.180 flat angles C4'-P-C4' energy: -135.815 flat angles P-C4'-P energy: -83.083 tors. eta vs tors. theta energy: -129.505 Dist. restrs. and SS energy: 11.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1645.278369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.278369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.204233 (E_RNA) where: Base-Base interactions energy: -1149.023 where: short stacking energy: -470.457 Base-Backbone interact. energy: 1.165 local terms energy: -521.346767 where: bonds (distance) C4'-P energy: -98.215 bonds (distance) P-C4' energy: -134.199 flat angles C4'-P-C4' energy: -118.302 flat angles P-C4'-P energy: -69.049 tors. eta vs tors. theta energy: -101.582 Dist. restrs. and SS energy: 23.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2771.220366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.220366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.521860 (E_RNA) where: Base-Base interactions energy: -1929.364 where: short stacking energy: -805.281 Base-Backbone interact. energy: 2.663 local terms energy: -847.820518 where: bonds (distance) C4'-P energy: -148.842 bonds (distance) P-C4' energy: -159.265 flat angles C4'-P-C4' energy: -186.066 flat angles P-C4'-P energy: -108.623 tors. eta vs tors. theta energy: -245.025 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2705.044953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.044953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.322795 (E_RNA) where: Base-Base interactions energy: -1872.885 where: short stacking energy: -794.172 Base-Backbone interact. energy: -3.923 local terms energy: -829.514984 where: bonds (distance) C4'-P energy: -149.593 bonds (distance) P-C4' energy: -137.048 flat angles C4'-P-C4' energy: -188.253 flat angles P-C4'-P energy: -114.991 tors. eta vs tors. theta energy: -239.631 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2629.199370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.199370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.859976 (E_RNA) where: Base-Base interactions energy: -1837.388 where: short stacking energy: -740.047 Base-Backbone interact. energy: -2.383 local terms energy: -797.089389 where: bonds (distance) C4'-P energy: -141.536 bonds (distance) P-C4' energy: -151.249 flat angles C4'-P-C4' energy: -161.235 flat angles P-C4'-P energy: -125.674 tors. eta vs tors. theta energy: -217.396 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2495.609552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.609552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.688119 (E_RNA) where: Base-Base interactions energy: -1750.454 where: short stacking energy: -750.631 Base-Backbone interact. energy: -4.496 local terms energy: -741.738335 where: bonds (distance) C4'-P energy: -127.066 bonds (distance) P-C4' energy: -123.607 flat angles C4'-P-C4' energy: -162.608 flat angles P-C4'-P energy: -93.549 tors. eta vs tors. theta energy: -234.908 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: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2376.595556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.595556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.322209 (E_RNA) where: Base-Base interactions energy: -1672.148 where: short stacking energy: -656.185 Base-Backbone interact. energy: 3.703 local terms energy: -711.877596 where: bonds (distance) C4'-P energy: -139.193 bonds (distance) P-C4' energy: -126.274 flat angles C4'-P-C4' energy: -151.734 flat angles P-C4'-P energy: -95.076 tors. eta vs tors. theta energy: -199.600 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2268.951345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.951345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.603943 (E_RNA) where: Base-Base interactions energy: -1546.262 where: short stacking energy: -669.565 Base-Backbone interact. energy: 1.514 local terms energy: -734.855062 where: bonds (distance) C4'-P energy: -132.335 bonds (distance) P-C4' energy: -144.664 flat angles C4'-P-C4' energy: -158.823 flat angles P-C4'-P energy: -98.724 tors. eta vs tors. theta energy: -200.308 Dist. restrs. and SS energy: 10.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -2169.396321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.396321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.444035 (E_RNA) where: Base-Base interactions energy: -1497.835 where: short stacking energy: -606.884 Base-Backbone interact. energy: -2.166 local terms energy: -681.442387 where: bonds (distance) C4'-P energy: -133.460 bonds (distance) P-C4' energy: -138.117 flat angles C4'-P-C4' energy: -151.222 flat angles P-C4'-P energy: -86.333 tors. eta vs tors. theta energy: -172.311 Dist. restrs. and SS energy: 12.048 (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: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -2040.881109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.881109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.418590 (E_RNA) where: Base-Base interactions energy: -1415.601 where: short stacking energy: -581.208 Base-Backbone interact. energy: 1.356 local terms energy: -636.173031 where: bonds (distance) C4'-P energy: -131.740 bonds (distance) P-C4' energy: -137.797 flat angles C4'-P-C4' energy: -125.238 flat angles P-C4'-P energy: -91.796 tors. eta vs tors. theta energy: -149.602 Dist. restrs. and SS energy: 9.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1841.554095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.554095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.674069 (E_RNA) where: Base-Base interactions energy: -1253.488 where: short stacking energy: -513.212 Base-Backbone interact. energy: 3.997 local terms energy: -602.183607 where: bonds (distance) C4'-P energy: -118.602 bonds (distance) P-C4' energy: -117.085 flat angles C4'-P-C4' energy: -150.825 flat angles P-C4'-P energy: -78.100 tors. eta vs tors. theta energy: -137.571 Dist. restrs. and SS energy: 10.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1674.519896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.519896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.745114 (E_RNA) where: Base-Base interactions energy: -1160.114 where: short stacking energy: -469.247 Base-Backbone interact. energy: 1.665 local terms energy: -534.296193 where: bonds (distance) C4'-P energy: -84.061 bonds (distance) P-C4' energy: -138.937 flat angles C4'-P-C4' energy: -117.833 flat angles P-C4'-P energy: -77.729 tors. eta vs tors. theta energy: -115.736 Dist. restrs. and SS energy: 18.225 (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: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2790.705170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.705170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.694793 (E_RNA) where: Base-Base interactions energy: -1952.612 where: short stacking energy: -823.554 Base-Backbone interact. energy: -3.201 local terms energy: -836.882371 where: bonds (distance) C4'-P energy: -154.851 bonds (distance) P-C4' energy: -142.137 flat angles C4'-P-C4' energy: -179.538 flat angles P-C4'-P energy: -113.788 tors. eta vs tors. theta energy: -246.568 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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2694.811004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.811004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.748088 (E_RNA) where: Base-Base interactions energy: -1864.328 where: short stacking energy: -782.771 Base-Backbone interact. energy: 0.907 local terms energy: -833.327306 where: bonds (distance) C4'-P energy: -145.068 bonds (distance) P-C4' energy: -145.975 flat angles C4'-P-C4' energy: -179.856 flat angles P-C4'-P energy: -128.250 tors. eta vs tors. theta energy: -234.178 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: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2581.514869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.514869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.087875 (E_RNA) where: Base-Base interactions energy: -1780.718 where: short stacking energy: -738.796 Base-Backbone interact. energy: -0.820 local terms energy: -801.550510 where: bonds (distance) C4'-P energy: -155.759 bonds (distance) P-C4' energy: -150.701 flat angles C4'-P-C4' energy: -169.636 flat angles P-C4'-P energy: -104.131 tors. eta vs tors. theta energy: -221.324 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2588.231837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.231837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.761092 (E_RNA) where: Base-Base interactions energy: -1804.961 where: short stacking energy: -757.512 Base-Backbone interact. energy: -5.095 local terms energy: -788.704980 where: bonds (distance) C4'-P energy: -138.288 bonds (distance) P-C4' energy: -151.224 flat angles C4'-P-C4' energy: -161.297 flat angles P-C4'-P energy: -107.309 tors. eta vs tors. theta energy: -230.587 Dist. restrs. and SS energy: 10.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2425.403426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.403426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.601347 (E_RNA) where: Base-Base interactions energy: -1696.556 where: short stacking energy: -664.374 Base-Backbone interact. energy: 5.042 local terms energy: -737.087225 where: bonds (distance) C4'-P energy: -127.430 bonds (distance) P-C4' energy: -153.152 flat angles C4'-P-C4' energy: -156.640 flat angles P-C4'-P energy: -105.750 tors. eta vs tors. theta energy: -194.115 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: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2242.978867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.978867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.985998 (E_RNA) where: Base-Base interactions energy: -1519.481 where: short stacking energy: -644.406 Base-Backbone interact. energy: -2.797 local terms energy: -726.707223 where: bonds (distance) C4'-P energy: -138.607 bonds (distance) P-C4' energy: -131.852 flat angles C4'-P-C4' energy: -155.952 flat angles P-C4'-P energy: -94.977 tors. eta vs tors. theta energy: -205.320 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -2224.399426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.399426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.601902 (E_RNA) where: Base-Base interactions energy: -1553.844 where: short stacking energy: -633.748 Base-Backbone interact. energy: -0.265 local terms energy: -673.492836 where: bonds (distance) C4'-P energy: -130.598 bonds (distance) P-C4' energy: -134.095 flat angles C4'-P-C4' energy: -154.998 flat angles P-C4'-P energy: -85.561 tors. eta vs tors. theta energy: -168.241 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -2046.342537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.342537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.493633 (E_RNA) where: Base-Base interactions energy: -1398.865 where: short stacking energy: -564.025 Base-Backbone interact. energy: -0.777 local terms energy: -655.851340 where: bonds (distance) C4'-P energy: -128.545 bonds (distance) P-C4' energy: -142.316 flat angles C4'-P-C4' energy: -134.621 flat angles P-C4'-P energy: -92.369 tors. eta vs tors. theta energy: -158.001 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1839.508057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.508057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.831812 (E_RNA) where: Base-Base interactions energy: -1266.885 where: short stacking energy: -510.155 Base-Backbone interact. energy: 6.131 local terms energy: -587.078075 where: bonds (distance) C4'-P energy: -134.648 bonds (distance) P-C4' energy: -147.492 flat angles C4'-P-C4' energy: -113.647 flat angles P-C4'-P energy: -53.041 tors. eta vs tors. theta energy: -138.250 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1706.697359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.697359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.593179 (E_RNA) where: Base-Base interactions energy: -1125.287 where: short stacking energy: -460.383 Base-Backbone interact. energy: -4.524 local terms energy: -589.782717 where: bonds (distance) C4'-P energy: -132.715 bonds (distance) P-C4' energy: -126.421 flat angles C4'-P-C4' energy: -130.582 flat angles P-C4'-P energy: -77.035 tors. eta vs tors. theta energy: -123.030 Dist. restrs. and SS energy: 12.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2791.866468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.866468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.394183 (E_RNA) where: Base-Base interactions energy: -1944.609 where: short stacking energy: -801.924 Base-Backbone interact. energy: -3.991 local terms energy: -847.794721 where: bonds (distance) C4'-P energy: -145.244 bonds (distance) P-C4' energy: -162.140 flat angles C4'-P-C4' energy: -174.523 flat angles P-C4'-P energy: -121.998 tors. eta vs tors. theta energy: -243.890 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2694.856891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.856891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.319280 (E_RNA) where: Base-Base interactions energy: -1847.645 where: short stacking energy: -799.295 Base-Backbone interact. energy: -4.108 local terms energy: -845.566944 where: bonds (distance) C4'-P energy: -156.317 bonds (distance) P-C4' energy: -160.635 flat angles C4'-P-C4' energy: -180.788 flat angles P-C4'-P energy: -105.160 tors. eta vs tors. theta energy: -242.667 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2612.665063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.665063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.976374 (E_RNA) where: Base-Base interactions energy: -1841.645 where: short stacking energy: -733.680 Base-Backbone interact. energy: 0.538 local terms energy: -772.869316 where: bonds (distance) C4'-P energy: -138.505 bonds (distance) P-C4' energy: -131.518 flat angles C4'-P-C4' energy: -175.375 flat angles P-C4'-P energy: -104.212 tors. eta vs tors. theta energy: -223.260 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: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2552.037073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.037073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.590276 (E_RNA) where: Base-Base interactions energy: -1792.323 where: short stacking energy: -726.906 Base-Backbone interact. energy: 1.677 local terms energy: -770.943831 where: bonds (distance) C4'-P energy: -138.610 bonds (distance) P-C4' energy: -142.042 flat angles C4'-P-C4' energy: -166.895 flat angles P-C4'-P energy: -102.986 tors. eta vs tors. theta energy: -220.412 Dist. restrs. and SS energy: 9.553 (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: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2440.590650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.590650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.445856 (E_RNA) where: Base-Base interactions energy: -1707.404 where: short stacking energy: -689.837 Base-Backbone interact. energy: -1.991 local terms energy: -734.050894 where: bonds (distance) C4'-P energy: -143.280 bonds (distance) P-C4' energy: -133.155 flat angles C4'-P-C4' energy: -157.827 flat angles P-C4'-P energy: -105.994 tors. eta vs tors. theta energy: -193.794 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2235.340859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.340859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.477598 (E_RNA) where: Base-Base interactions energy: -1515.221 where: short stacking energy: -644.667 Base-Backbone interact. energy: -0.561 local terms energy: -725.695624 where: bonds (distance) C4'-P energy: -137.457 bonds (distance) P-C4' energy: -136.566 flat angles C4'-P-C4' energy: -161.275 flat angles P-C4'-P energy: -104.714 tors. eta vs tors. theta energy: -185.683 Dist. restrs. and SS energy: 6.137 (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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -2174.805175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.805175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.894297 (E_RNA) where: Base-Base interactions energy: -1491.153 where: short stacking energy: -624.166 Base-Backbone interact. energy: -3.691 local terms energy: -685.051000 where: bonds (distance) C4'-P energy: -139.635 bonds (distance) P-C4' energy: -121.523 flat angles C4'-P-C4' energy: -143.150 flat angles P-C4'-P energy: -103.848 tors. eta vs tors. theta energy: -176.894 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -2079.796213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.796213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.818159 (E_RNA) where: Base-Base interactions energy: -1424.066 where: short stacking energy: -568.875 Base-Backbone interact. energy: -2.275 local terms energy: -659.477413 where: bonds (distance) C4'-P energy: -138.760 bonds (distance) P-C4' energy: -140.642 flat angles C4'-P-C4' energy: -133.092 flat angles P-C4'-P energy: -97.407 tors. eta vs tors. theta energy: -149.577 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1893.671718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.671718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.418049 (E_RNA) where: Base-Base interactions energy: -1308.979 where: short stacking energy: -525.344 Base-Backbone interact. energy: -2.153 local terms energy: -589.286241 where: bonds (distance) C4'-P energy: -107.429 bonds (distance) P-C4' energy: -138.352 flat angles C4'-P-C4' energy: -141.302 flat angles P-C4'-P energy: -71.603 tors. eta vs tors. theta energy: -130.599 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1646.953062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.953062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.129439 (E_RNA) where: Base-Base interactions energy: -1149.790 where: short stacking energy: -467.092 Base-Backbone interact. energy: 7.549 local terms energy: -518.887685 where: bonds (distance) C4'-P energy: -113.903 bonds (distance) P-C4' energy: -106.443 flat angles C4'-P-C4' energy: -112.559 flat angles P-C4'-P energy: -76.477 tors. eta vs tors. theta energy: -109.505 Dist. restrs. and SS energy: 14.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2788.741506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.741506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.818471 (E_RNA) where: Base-Base interactions energy: -1915.194 where: short stacking energy: -813.294 Base-Backbone interact. energy: -2.710 local terms energy: -872.914325 where: bonds (distance) C4'-P energy: -161.930 bonds (distance) P-C4' energy: -145.335 flat angles C4'-P-C4' energy: -181.308 flat angles P-C4'-P energy: -134.630 tors. eta vs tors. theta energy: -249.712 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2659.473886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.473886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.845203 (E_RNA) where: Base-Base interactions energy: -1828.104 where: short stacking energy: -795.457 Base-Backbone interact. energy: -3.268 local terms energy: -830.473538 where: bonds (distance) C4'-P energy: -149.347 bonds (distance) P-C4' energy: -156.439 flat angles C4'-P-C4' energy: -168.621 flat angles P-C4'-P energy: -120.673 tors. eta vs tors. theta energy: -235.393 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2585.502397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.502397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.846167 (E_RNA) where: Base-Base interactions energy: -1784.192 where: short stacking energy: -749.624 Base-Backbone interact. energy: -0.204 local terms energy: -804.450254 where: bonds (distance) C4'-P energy: -152.505 bonds (distance) P-C4' energy: -164.812 flat angles C4'-P-C4' energy: -167.693 flat angles P-C4'-P energy: -109.139 tors. eta vs tors. theta energy: -210.302 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: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2571.862529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.862529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.351848 (E_RNA) where: Base-Base interactions energy: -1820.910 where: short stacking energy: -749.222 Base-Backbone interact. energy: 0.786 local terms energy: -762.227458 where: bonds (distance) C4'-P energy: -138.636 bonds (distance) P-C4' energy: -131.997 flat angles C4'-P-C4' energy: -166.220 flat angles P-C4'-P energy: -108.615 tors. eta vs tors. theta energy: -216.759 Dist. restrs. and SS energy: 10.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2358.604233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.604233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.521706 (E_RNA) where: Base-Base interactions energy: -1641.096 where: short stacking energy: -650.088 Base-Backbone interact. energy: -0.901 local terms energy: -721.524447 where: bonds (distance) C4'-P energy: -138.866 bonds (distance) P-C4' energy: -153.020 flat angles C4'-P-C4' energy: -158.900 flat angles P-C4'-P energy: -82.628 tors. eta vs tors. theta energy: -188.110 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2188.070738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.070738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.106658 (E_RNA) where: Base-Base interactions energy: -1517.501 where: short stacking energy: -626.874 Base-Backbone interact. energy: 1.468 local terms energy: -687.073881 where: bonds (distance) C4'-P energy: -144.654 bonds (distance) P-C4' energy: -134.927 flat angles C4'-P-C4' energy: -132.692 flat angles P-C4'-P energy: -99.505 tors. eta vs tors. theta energy: -175.296 Dist. restrs. and SS energy: 15.036 (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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2156.147837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.147837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.998085 (E_RNA) where: Base-Base interactions energy: -1518.596 where: short stacking energy: -638.126 Base-Backbone interact. energy: -2.996 local terms energy: -639.406180 where: bonds (distance) C4'-P energy: -112.999 bonds (distance) P-C4' energy: -120.831 flat angles C4'-P-C4' energy: -141.478 flat angles P-C4'-P energy: -89.941 tors. eta vs tors. theta energy: -174.157 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -2008.846843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.846843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.564427 (E_RNA) where: Base-Base interactions energy: -1388.577 where: short stacking energy: -541.128 Base-Backbone interact. energy: 0.341 local terms energy: -625.328151 where: bonds (distance) C4'-P energy: -141.245 bonds (distance) P-C4' energy: -128.329 flat angles C4'-P-C4' energy: -134.490 flat angles P-C4'-P energy: -86.503 tors. eta vs tors. theta energy: -134.761 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1861.278041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.278041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.513326 (E_RNA) where: Base-Base interactions energy: -1295.693 where: short stacking energy: -521.570 Base-Backbone interact. energy: -3.722 local terms energy: -567.098061 where: bonds (distance) C4'-P energy: -104.950 bonds (distance) P-C4' energy: -107.592 flat angles C4'-P-C4' energy: -123.780 flat angles P-C4'-P energy: -78.095 tors. eta vs tors. theta energy: -152.682 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1623.570947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.570947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.351761 (E_RNA) where: Base-Base interactions energy: -1107.463 where: short stacking energy: -442.348 Base-Backbone interact. energy: 10.748 local terms energy: -541.636306 where: bonds (distance) C4'-P energy: -105.083 bonds (distance) P-C4' energy: -123.961 flat angles C4'-P-C4' energy: -128.513 flat angles P-C4'-P energy: -72.683 tors. eta vs tors. theta energy: -111.397 Dist. restrs. and SS energy: 14.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2803.188231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.188231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.299162 (E_RNA) where: Base-Base interactions energy: -1953.127 where: short stacking energy: -816.015 Base-Backbone interact. energy: 7.330 local terms energy: -861.502125 where: bonds (distance) C4'-P energy: -165.978 bonds (distance) P-C4' energy: -159.471 flat angles C4'-P-C4' energy: -181.395 flat angles P-C4'-P energy: -114.830 tors. eta vs tors. theta energy: -239.828 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2695.737224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.737224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.763538 (E_RNA) where: Base-Base interactions energy: -1863.879 where: short stacking energy: -787.924 Base-Backbone interact. energy: -2.478 local terms energy: -830.406061 where: bonds (distance) C4'-P energy: -149.988 bonds (distance) P-C4' energy: -151.501 flat angles C4'-P-C4' energy: -177.187 flat angles P-C4'-P energy: -119.171 tors. eta vs tors. theta energy: -232.559 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: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2594.291041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.291041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.778776 (E_RNA) where: Base-Base interactions energy: -1803.719 where: short stacking energy: -728.249 Base-Backbone interact. energy: -1.896 local terms energy: -791.164035 where: bonds (distance) C4'-P energy: -155.641 bonds (distance) P-C4' energy: -138.357 flat angles C4'-P-C4' energy: -165.770 flat angles P-C4'-P energy: -112.382 tors. eta vs tors. theta energy: -219.014 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2545.762487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.762487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.381727 (E_RNA) where: Base-Base interactions energy: -1773.522 where: short stacking energy: -713.339 Base-Backbone interact. energy: -1.330 local terms energy: -781.529616 where: bonds (distance) C4'-P energy: -146.676 bonds (distance) P-C4' energy: -133.869 flat angles C4'-P-C4' energy: -163.909 flat angles P-C4'-P energy: -114.484 tors. eta vs tors. theta energy: -222.592 Dist. restrs. and SS energy: 10.619 (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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2379.368063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.368063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.364197 (E_RNA) where: Base-Base interactions energy: -1670.412 where: short stacking energy: -676.423 Base-Backbone interact. energy: -0.790 local terms energy: -709.162108 where: bonds (distance) C4'-P energy: -140.330 bonds (distance) P-C4' energy: -122.790 flat angles C4'-P-C4' energy: -152.306 flat angles P-C4'-P energy: -111.495 tors. eta vs tors. theta energy: -182.241 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: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2230.973877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.973877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.951210 (E_RNA) where: Base-Base interactions energy: -1550.237 where: short stacking energy: -634.649 Base-Backbone interact. energy: -4.746 local terms energy: -684.968630 where: bonds (distance) C4'-P energy: -130.543 bonds (distance) P-C4' energy: -115.125 flat angles C4'-P-C4' energy: -155.249 flat angles P-C4'-P energy: -88.219 tors. eta vs tors. theta energy: -195.831 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -2140.144590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.144590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.652444 (E_RNA) where: Base-Base interactions energy: -1489.133 where: short stacking energy: -609.801 Base-Backbone interact. energy: 0.435 local terms energy: -655.953588 where: bonds (distance) C4'-P energy: -133.665 bonds (distance) P-C4' energy: -136.801 flat angles C4'-P-C4' energy: -136.440 flat angles P-C4'-P energy: -73.651 tors. eta vs tors. theta energy: -175.398 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: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1969.521426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.521426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.823790 (E_RNA) where: Base-Base interactions energy: -1365.244 where: short stacking energy: -570.217 Base-Backbone interact. energy: -1.932 local terms energy: -609.647201 where: bonds (distance) C4'-P energy: -123.424 bonds (distance) P-C4' energy: -112.935 flat angles C4'-P-C4' energy: -142.032 flat angles P-C4'-P energy: -87.677 tors. eta vs tors. theta energy: -143.578 Dist. restrs. and SS energy: 7.302 (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: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1857.236035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.236035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.276327 (E_RNA) where: Base-Base interactions energy: -1304.508 where: short stacking energy: -508.712 Base-Backbone interact. energy: 1.508 local terms energy: -561.275790 where: bonds (distance) C4'-P energy: -123.546 bonds (distance) P-C4' energy: -111.747 flat angles C4'-P-C4' energy: -129.060 flat angles P-C4'-P energy: -74.293 tors. eta vs tors. theta energy: -122.630 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1615.797629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.797629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.628733 (E_RNA) where: Base-Base interactions energy: -1113.653 where: short stacking energy: -429.651 Base-Backbone interact. energy: -0.835 local terms energy: -521.140149 where: bonds (distance) C4'-P energy: -106.837 bonds (distance) P-C4' energy: -123.464 flat angles C4'-P-C4' energy: -111.699 flat angles P-C4'-P energy: -70.598 tors. eta vs tors. theta energy: -108.542 Dist. restrs. and SS energy: 19.831 (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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2810.141178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.141178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.148332 (E_RNA) where: Base-Base interactions energy: -1922.727 where: short stacking energy: -786.790 Base-Backbone interact. energy: -0.080 local terms energy: -888.341444 where: bonds (distance) C4'-P energy: -161.975 bonds (distance) P-C4' energy: -169.850 flat angles C4'-P-C4' energy: -187.581 flat angles P-C4'-P energy: -125.543 tors. eta vs tors. theta energy: -243.392 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2670.811815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.811815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.984049 (E_RNA) where: Base-Base interactions energy: -1819.535 where: short stacking energy: -770.734 Base-Backbone interact. energy: -1.183 local terms energy: -852.266307 where: bonds (distance) C4'-P energy: -155.875 bonds (distance) P-C4' energy: -152.499 flat angles C4'-P-C4' energy: -185.898 flat angles P-C4'-P energy: -119.065 tors. eta vs tors. theta energy: -238.930 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2651.163808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.163808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.860126 (E_RNA) where: Base-Base interactions energy: -1807.045 where: short stacking energy: -751.319 Base-Backbone interact. energy: -2.940 local terms energy: -843.875484 where: bonds (distance) C4'-P energy: -161.249 bonds (distance) P-C4' energy: -166.556 flat angles C4'-P-C4' energy: -174.326 flat angles P-C4'-P energy: -118.601 tors. eta vs tors. theta energy: -223.143 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2536.371111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.371111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.925720 (E_RNA) where: Base-Base interactions energy: -1774.403 where: short stacking energy: -734.065 Base-Backbone interact. energy: -7.811 local terms energy: -763.711729 where: bonds (distance) C4'-P energy: -150.970 bonds (distance) P-C4' energy: -141.817 flat angles C4'-P-C4' energy: -158.818 flat angles P-C4'-P energy: -96.741 tors. eta vs tors. theta energy: -215.365 Dist. restrs. and SS energy: 9.555 (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: 346 Temperature: 1.100000 Total energy: -2387.806601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.806601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.545082 (E_RNA) where: Base-Base interactions energy: -1665.620 where: short stacking energy: -679.790 Base-Backbone interact. energy: 0.505 local terms energy: -725.429991 where: bonds (distance) C4'-P energy: -136.980 bonds (distance) P-C4' energy: -135.892 flat angles C4'-P-C4' energy: -159.201 flat angles P-C4'-P energy: -104.154 tors. eta vs tors. theta energy: -189.204 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: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2258.723650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.723650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.971622 (E_RNA) where: Base-Base interactions energy: -1560.885 where: short stacking energy: -622.961 Base-Backbone interact. energy: -0.740 local terms energy: -701.346750 where: bonds (distance) C4'-P energy: -129.655 bonds (distance) P-C4' energy: -144.201 flat angles C4'-P-C4' energy: -141.809 flat angles P-C4'-P energy: -100.822 tors. eta vs tors. theta energy: -184.859 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -2117.799571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.799571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.767479 (E_RNA) where: Base-Base interactions energy: -1462.188 where: short stacking energy: -619.224 Base-Backbone interact. energy: 2.452 local terms energy: -662.031249 where: bonds (distance) C4'-P energy: -133.070 bonds (distance) P-C4' energy: -147.297 flat angles C4'-P-C4' energy: -128.377 flat angles P-C4'-P energy: -75.723 tors. eta vs tors. theta energy: -177.564 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1998.869618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.869618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.355779 (E_RNA) where: Base-Base interactions energy: -1364.811 where: short stacking energy: -569.764 Base-Backbone interact. energy: 4.217 local terms energy: -651.761666 where: bonds (distance) C4'-P energy: -136.975 bonds (distance) P-C4' energy: -129.319 flat angles C4'-P-C4' energy: -142.812 flat angles P-C4'-P energy: -86.660 tors. eta vs tors. theta energy: -155.996 Dist. restrs. and SS energy: 13.486 (S_DIST_RNA) chem. 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: -1921.449118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.449118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.999756 (E_RNA) where: Base-Base interactions energy: -1337.451 where: short stacking energy: -540.317 Base-Backbone interact. energy: -1.543 local terms energy: -588.005544 where: bonds (distance) C4'-P energy: -91.640 bonds (distance) P-C4' energy: -144.660 flat angles C4'-P-C4' energy: -134.743 flat angles P-C4'-P energy: -77.859 tors. eta vs tors. theta energy: -139.104 Dist. restrs. and SS energy: 5.551 (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: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1600.772094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.772094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.619844 (E_RNA) where: Base-Base interactions energy: -1080.875 where: short stacking energy: -434.192 Base-Backbone interact. energy: -4.169 local terms energy: -540.576399 where: bonds (distance) C4'-P energy: -103.115 bonds (distance) P-C4' energy: -117.945 flat angles C4'-P-C4' energy: -132.220 flat angles P-C4'-P energy: -82.357 tors. eta vs tors. theta energy: -104.938 Dist. restrs. and SS energy: 24.848 (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: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2794.324347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.324347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.222203 (E_RNA) where: Base-Base interactions energy: -1920.763 where: short stacking energy: -818.790 Base-Backbone interact. energy: 1.421 local terms energy: -876.880694 where: bonds (distance) C4'-P energy: -166.402 bonds (distance) P-C4' energy: -155.556 flat angles C4'-P-C4' energy: -180.915 flat angles P-C4'-P energy: -127.732 tors. eta vs tors. theta energy: -246.275 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2714.207403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.207403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.622840 (E_RNA) where: Base-Base interactions energy: -1867.656 where: short stacking energy: -791.455 Base-Backbone interact. energy: -1.441 local terms energy: -846.525116 where: bonds (distance) C4'-P energy: -145.930 bonds (distance) P-C4' energy: -162.155 flat angles C4'-P-C4' energy: -184.699 flat angles P-C4'-P energy: -117.674 tors. eta vs tors. theta energy: -236.068 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: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2595.911012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.911012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.237230 (E_RNA) where: Base-Base interactions energy: -1771.366 where: short stacking energy: -734.021 Base-Backbone interact. energy: -2.048 local terms energy: -823.822468 where: bonds (distance) C4'-P energy: -156.489 bonds (distance) P-C4' energy: -159.927 flat angles C4'-P-C4' energy: -164.702 flat angles P-C4'-P energy: -122.534 tors. eta vs tors. theta energy: -220.170 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: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2536.206057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.206057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.595161 (E_RNA) where: Base-Base interactions energy: -1766.305 where: short stacking energy: -704.094 Base-Backbone interact. energy: -1.283 local terms energy: -778.007241 where: bonds (distance) C4'-P energy: -141.694 bonds (distance) P-C4' energy: -146.827 flat angles C4'-P-C4' energy: -166.956 flat angles P-C4'-P energy: -104.466 tors. eta vs tors. theta energy: -218.065 Dist. restrs. and SS energy: 9.389 (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: 347 Temperature: 1.100000 Total energy: -2355.244397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.244397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.104679 (E_RNA) where: Base-Base interactions energy: -1674.170 where: short stacking energy: -669.103 Base-Backbone interact. energy: -0.842 local terms energy: -683.092928 where: bonds (distance) C4'-P energy: -138.963 bonds (distance) P-C4' energy: -104.786 flat angles C4'-P-C4' energy: -157.418 flat angles P-C4'-P energy: -105.746 tors. eta vs tors. theta energy: -176.180 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: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2278.964991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.964991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.526617 (E_RNA) where: Base-Base interactions energy: -1540.836 where: short stacking energy: -632.272 Base-Backbone interact. energy: -2.116 local terms energy: -739.574825 where: bonds (distance) C4'-P energy: -148.092 bonds (distance) P-C4' energy: -148.307 flat angles C4'-P-C4' energy: -148.553 flat angles P-C4'-P energy: -98.260 tors. eta vs tors. theta energy: -196.364 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: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2096.677094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.677094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.261441 (E_RNA) where: Base-Base interactions energy: -1411.748 where: short stacking energy: -561.691 Base-Backbone interact. energy: -3.673 local terms energy: -684.840354 where: bonds (distance) C4'-P energy: -133.746 bonds (distance) P-C4' energy: -150.021 flat angles C4'-P-C4' energy: -153.260 flat angles P-C4'-P energy: -96.545 tors. eta vs tors. theta energy: -151.268 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: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1976.819847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.819847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.338287 (E_RNA) where: Base-Base interactions energy: -1377.200 where: short stacking energy: -562.736 Base-Backbone interact. energy: -1.219 local terms energy: -603.918906 where: bonds (distance) C4'-P energy: -93.096 bonds (distance) P-C4' energy: -120.908 flat angles C4'-P-C4' energy: -142.549 flat angles P-C4'-P energy: -94.384 tors. eta vs tors. theta energy: -152.982 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1911.778803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.778803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.820633 (E_RNA) where: Base-Base interactions energy: -1296.834 where: short stacking energy: -523.882 Base-Backbone interact. energy: 3.117 local terms energy: -628.103773 where: bonds (distance) C4'-P energy: -140.088 bonds (distance) P-C4' energy: -138.948 flat angles C4'-P-C4' energy: -124.421 flat angles P-C4'-P energy: -85.478 tors. eta vs tors. theta energy: -139.168 Dist. restrs. and SS energy: 10.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1641.671146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.671146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.706972 (E_RNA) where: Base-Base interactions energy: -1107.126 where: short stacking energy: -469.376 Base-Backbone interact. energy: -0.223 local terms energy: -557.357987 where: bonds (distance) C4'-P energy: -125.107 bonds (distance) P-C4' energy: -111.508 flat angles C4'-P-C4' energy: -122.681 flat angles P-C4'-P energy: -82.055 tors. eta vs tors. theta energy: -116.007 Dist. restrs. and SS energy: 23.036 (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: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2764.835633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.835633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.086829 (E_RNA) where: Base-Base interactions energy: -1915.637 where: short stacking energy: -819.813 Base-Backbone interact. energy: -1.894 local terms energy: -850.556516 where: bonds (distance) C4'-P energy: -160.434 bonds (distance) P-C4' energy: -136.067 flat angles C4'-P-C4' energy: -171.443 flat angles P-C4'-P energy: -131.250 tors. eta vs tors. theta energy: -251.363 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2713.597612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.597612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.034080 (E_RNA) where: Base-Base interactions energy: -1867.846 where: short stacking energy: -815.396 Base-Backbone interact. energy: -1.745 local terms energy: -847.442504 where: bonds (distance) C4'-P energy: -151.483 bonds (distance) P-C4' energy: -155.196 flat angles C4'-P-C4' energy: -172.419 flat angles P-C4'-P energy: -113.290 tors. eta vs tors. theta energy: -255.055 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2598.669914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.669914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.618732 (E_RNA) where: Base-Base interactions energy: -1811.257 where: short stacking energy: -756.943 Base-Backbone interact. energy: -5.541 local terms energy: -791.821113 where: bonds (distance) C4'-P energy: -143.873 bonds (distance) P-C4' energy: -148.562 flat angles C4'-P-C4' energy: -162.152 flat angles P-C4'-P energy: -114.655 tors. eta vs tors. theta energy: -222.579 Dist. restrs. and SS energy: 9.949 (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: 348 Temperature: 1.050000 Total energy: -2510.975409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.975409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.220732 (E_RNA) where: Base-Base interactions energy: -1721.555 where: short stacking energy: -735.567 Base-Backbone interact. energy: -0.538 local terms energy: -792.127061 where: bonds (distance) C4'-P energy: -124.091 bonds (distance) P-C4' energy: -166.859 flat angles C4'-P-C4' energy: -167.363 flat angles P-C4'-P energy: -107.824 tors. eta vs tors. theta energy: -225.991 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: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2368.680357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.680357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.945843 (E_RNA) where: Base-Base interactions energy: -1654.806 where: short stacking energy: -681.492 Base-Backbone interact. energy: -0.621 local terms energy: -715.519624 where: bonds (distance) C4'-P energy: -140.235 bonds (distance) P-C4' energy: -141.334 flat angles C4'-P-C4' energy: -158.684 flat angles P-C4'-P energy: -93.475 tors. eta vs tors. theta energy: -181.791 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: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -2243.858811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.858811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.251028 (E_RNA) where: Base-Base interactions energy: -1529.879 where: short stacking energy: -626.872 Base-Backbone interact. energy: -3.496 local terms energy: -716.875201 where: bonds (distance) C4'-P energy: -139.236 bonds (distance) P-C4' energy: -148.017 flat angles C4'-P-C4' energy: -136.795 flat angles P-C4'-P energy: -110.687 tors. eta vs tors. theta energy: -182.140 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -2197.007434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.007434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.099849 (E_RNA) where: Base-Base interactions energy: -1507.552 where: short stacking energy: -630.805 Base-Backbone interact. energy: 0.695 local terms energy: -697.242998 where: bonds (distance) C4'-P energy: -120.882 bonds (distance) P-C4' energy: -136.378 flat angles C4'-P-C4' energy: -158.497 flat angles P-C4'-P energy: -91.917 tors. eta vs tors. theta energy: -189.568 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1947.367168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.367168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.041450 (E_RNA) where: Base-Base interactions energy: -1296.009 where: short stacking energy: -552.841 Base-Backbone interact. energy: 2.905 local terms energy: -658.937426 where: bonds (distance) C4'-P energy: -124.837 bonds (distance) P-C4' energy: -158.996 flat angles C4'-P-C4' energy: -134.663 flat angles P-C4'-P energy: -88.093 tors. eta vs tors. theta energy: -152.348 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1882.518161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.518161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.572439 (E_RNA) where: Base-Base interactions energy: -1284.028 where: short stacking energy: -525.774 Base-Backbone interact. energy: -2.076 local terms energy: -604.468583 where: bonds (distance) C4'-P energy: -117.775 bonds (distance) P-C4' energy: -133.312 flat angles C4'-P-C4' energy: -138.025 flat angles P-C4'-P energy: -87.408 tors. eta vs tors. theta energy: -127.949 Dist. restrs. and SS energy: 8.054 (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: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1620.958171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.958171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.056253 (E_RNA) where: Base-Base interactions energy: -1113.459 where: short stacking energy: -484.443 Base-Backbone interact. energy: 11.337 local terms energy: -553.934405 where: bonds (distance) C4'-P energy: -141.390 bonds (distance) P-C4' energy: -146.669 flat angles C4'-P-C4' energy: -114.371 flat angles P-C4'-P energy: -53.981 tors. eta vs tors. theta energy: -97.524 Dist. restrs. and SS energy: 35.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2790.835492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.835492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.678014 (E_RNA) where: Base-Base interactions energy: -1904.211 where: short stacking energy: -814.062 Base-Backbone interact. energy: -4.985 local terms energy: -884.481796 where: bonds (distance) C4'-P energy: -164.612 bonds (distance) P-C4' energy: -158.541 flat angles C4'-P-C4' energy: -180.403 flat angles P-C4'-P energy: -127.653 tors. eta vs tors. theta energy: -253.273 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: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2704.170247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.170247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.615996 (E_RNA) where: Base-Base interactions energy: -1870.914 where: short stacking energy: -813.931 Base-Backbone interact. energy: -2.469 local terms energy: -833.233085 where: bonds (distance) C4'-P energy: -149.224 bonds (distance) P-C4' energy: -152.812 flat angles C4'-P-C4' energy: -164.419 flat angles P-C4'-P energy: -116.458 tors. eta vs tors. theta energy: -250.322 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: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2622.955775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.955775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.491294 (E_RNA) where: Base-Base interactions energy: -1847.614 where: short stacking energy: -714.997 Base-Backbone interact. energy: -3.114 local terms energy: -779.763126 where: bonds (distance) C4'-P energy: -136.844 bonds (distance) P-C4' energy: -147.003 flat angles C4'-P-C4' energy: -165.597 flat angles P-C4'-P energy: -102.836 tors. eta vs tors. theta energy: -227.483 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2531.059215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.059215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.725583 (E_RNA) where: Base-Base interactions energy: -1738.721 where: short stacking energy: -717.007 Base-Backbone interact. energy: -2.850 local terms energy: -791.154432 where: bonds (distance) C4'-P energy: -148.477 bonds (distance) P-C4' energy: -156.988 flat angles C4'-P-C4' energy: -158.341 flat angles P-C4'-P energy: -104.436 tors. eta vs tors. theta energy: -222.913 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2345.254833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.254833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.675099 (E_RNA) where: Base-Base interactions energy: -1648.866 where: short stacking energy: -662.021 Base-Backbone interact. energy: -3.430 local terms energy: -698.378802 where: bonds (distance) C4'-P energy: -148.703 bonds (distance) P-C4' energy: -126.611 flat angles C4'-P-C4' energy: -151.615 flat angles P-C4'-P energy: -92.590 tors. eta vs tors. theta energy: -178.860 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -2293.273845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.273845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.212371 (E_RNA) where: Base-Base interactions energy: -1560.913 where: short stacking energy: -642.801 Base-Backbone interact. energy: -0.093 local terms energy: -741.205666 where: bonds (distance) C4'-P energy: -133.196 bonds (distance) P-C4' energy: -144.972 flat angles C4'-P-C4' energy: -162.645 flat angles P-C4'-P energy: -110.640 tors. eta vs tors. theta energy: -189.751 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -2054.928077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.928077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.273523 (E_RNA) where: Base-Base interactions energy: -1401.123 where: short stacking energy: -600.405 Base-Backbone interact. energy: -0.257 local terms energy: -668.893635 where: bonds (distance) C4'-P energy: -119.218 bonds (distance) P-C4' energy: -144.572 flat angles C4'-P-C4' energy: -151.598 flat angles P-C4'-P energy: -89.428 tors. eta vs tors. theta energy: -164.078 Dist. restrs. and SS energy: 15.345 (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: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1937.825736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.825736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.486690 (E_RNA) where: Base-Base interactions energy: -1332.541 where: short stacking energy: -523.343 Base-Backbone interact. energy: -1.893 local terms energy: -613.052462 where: bonds (distance) C4'-P energy: -121.063 bonds (distance) P-C4' energy: -127.356 flat angles C4'-P-C4' energy: -134.713 flat angles P-C4'-P energy: -89.787 tors. eta vs tors. theta energy: -140.133 Dist. restrs. and SS energy: 9.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1843.260065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.260065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.461765 (E_RNA) where: Base-Base interactions energy: -1254.199 where: short stacking energy: -520.182 Base-Backbone interact. energy: -2.232 local terms energy: -600.030950 where: bonds (distance) C4'-P energy: -125.158 bonds (distance) P-C4' energy: -143.221 flat angles C4'-P-C4' energy: -136.811 flat angles P-C4'-P energy: -60.864 tors. eta vs tors. theta energy: -133.977 Dist. restrs. and SS energy: 13.202 (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: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1595.198358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.198358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.130441 (E_RNA) where: Base-Base interactions energy: -1084.457 where: short stacking energy: -462.493 Base-Backbone interact. energy: -1.144 local terms energy: -550.529401 where: bonds (distance) C4'-P energy: -113.230 bonds (distance) P-C4' energy: -109.500 flat angles C4'-P-C4' energy: -154.482 flat angles P-C4'-P energy: -68.557 tors. eta vs tors. theta energy: -104.760 Dist. restrs. and SS energy: 40.932 (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: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2777.622496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.622496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.946640 (E_RNA) where: Base-Base interactions energy: -1925.347 where: short stacking energy: -832.999 Base-Backbone interact. energy: 0.402 local terms energy: -854.001793 where: bonds (distance) C4'-P energy: -148.183 bonds (distance) P-C4' energy: -163.203 flat angles C4'-P-C4' energy: -170.745 flat angles P-C4'-P energy: -121.259 tors. eta vs tors. theta energy: -250.612 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: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2736.827658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.827658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.584527 (E_RNA) where: Base-Base interactions energy: -1888.468 where: short stacking energy: -799.720 Base-Backbone interact. energy: -3.344 local terms energy: -846.772287 where: bonds (distance) C4'-P energy: -142.213 bonds (distance) P-C4' energy: -158.393 flat angles C4'-P-C4' energy: -177.212 flat angles P-C4'-P energy: -130.114 tors. eta vs tors. theta energy: -238.841 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2592.779993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.779993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.125843 (E_RNA) where: Base-Base interactions energy: -1806.873 where: short stacking energy: -743.835 Base-Backbone interact. energy: -5.543 local terms energy: -790.709659 where: bonds (distance) C4'-P energy: -142.518 bonds (distance) P-C4' energy: -148.667 flat angles C4'-P-C4' energy: -160.261 flat angles P-C4'-P energy: -124.053 tors. eta vs tors. theta energy: -215.211 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2529.760344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.760344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.540641 (E_RNA) where: Base-Base interactions energy: -1739.347 where: short stacking energy: -719.275 Base-Backbone interact. energy: 3.195 local terms energy: -795.388226 where: bonds (distance) C4'-P energy: -135.209 bonds (distance) P-C4' energy: -146.600 flat angles C4'-P-C4' energy: -168.969 flat angles P-C4'-P energy: -115.918 tors. eta vs tors. theta energy: -228.692 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: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2387.142404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.142404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.290276 (E_RNA) where: Base-Base interactions energy: -1635.609 where: short stacking energy: -661.949 Base-Backbone interact. energy: 1.955 local terms energy: -758.635789 where: bonds (distance) C4'-P energy: -149.641 bonds (distance) P-C4' energy: -157.076 flat angles C4'-P-C4' energy: -163.427 flat angles P-C4'-P energy: -106.848 tors. eta vs tors. theta energy: -181.644 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2286.312171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.312171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.108024 (E_RNA) where: Base-Base interactions energy: -1578.960 where: short stacking energy: -657.656 Base-Backbone interact. energy: -4.035 local terms energy: -708.112839 where: bonds (distance) C4'-P energy: -135.367 bonds (distance) P-C4' energy: -115.900 flat angles C4'-P-C4' energy: -168.690 flat angles P-C4'-P energy: -94.994 tors. eta vs tors. theta energy: -193.162 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -2025.695084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.695084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.734020 (E_RNA) where: Base-Base interactions energy: -1411.271 where: short stacking energy: -579.263 Base-Backbone interact. energy: 4.031 local terms energy: -629.494002 where: bonds (distance) C4'-P energy: -130.427 bonds (distance) P-C4' energy: -106.828 flat angles C4'-P-C4' energy: -141.667 flat angles P-C4'-P energy: -82.413 tors. eta vs tors. theta energy: -168.159 Dist. restrs. and SS energy: 11.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1991.032066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.032066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.219134 (E_RNA) where: Base-Base interactions energy: -1376.005 where: short stacking energy: -549.137 Base-Backbone interact. energy: 2.445 local terms energy: -627.659204 where: bonds (distance) C4'-P energy: -104.358 bonds (distance) P-C4' energy: -148.582 flat angles C4'-P-C4' energy: -142.513 flat angles P-C4'-P energy: -87.313 tors. eta vs tors. theta energy: -144.893 Dist. restrs. and SS energy: 10.187 (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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1859.562955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.562955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.281435 (E_RNA) where: Base-Base interactions energy: -1267.934 where: short stacking energy: -492.273 Base-Backbone interact. energy: -0.661 local terms energy: -605.686339 where: bonds (distance) C4'-P energy: -114.745 bonds (distance) P-C4' energy: -120.942 flat angles C4'-P-C4' energy: -141.505 flat angles P-C4'-P energy: -101.550 tors. eta vs tors. theta energy: -126.945 Dist. restrs. and SS energy: 14.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1566.100812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.100812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.480075 (E_RNA) where: Base-Base interactions energy: -1067.490 where: short stacking energy: -418.371 Base-Backbone interact. energy: -0.916 local terms energy: -528.074034 where: bonds (distance) C4'-P energy: -122.964 bonds (distance) P-C4' energy: -131.463 flat angles C4'-P-C4' energy: -118.762 flat angles P-C4'-P energy: -55.524 tors. eta vs tors. theta energy: -99.361 Dist. restrs. and SS energy: 30.379 (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: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2776.325514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.325514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.686950 (E_RNA) where: Base-Base interactions energy: -1921.597 where: short stacking energy: -817.001 Base-Backbone interact. energy: 0.332 local terms energy: -856.421256 where: bonds (distance) C4'-P energy: -133.844 bonds (distance) P-C4' energy: -159.755 flat angles C4'-P-C4' energy: -186.250 flat angles P-C4'-P energy: -127.529 tors. eta vs tors. theta energy: -249.044 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2738.920642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.920642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.578818 (E_RNA) where: Base-Base interactions energy: -1896.878 where: short stacking energy: -805.732 Base-Backbone interact. energy: -5.279 local terms energy: -838.422011 where: bonds (distance) C4'-P energy: -155.176 bonds (distance) P-C4' energy: -148.935 flat angles C4'-P-C4' energy: -169.186 flat angles P-C4'-P energy: -122.499 tors. eta vs tors. theta energy: -242.626 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2579.422691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.422691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.226863 (E_RNA) where: Base-Base interactions energy: -1798.167 where: short stacking energy: -731.195 Base-Backbone interact. energy: -4.208 local terms energy: -785.852215 where: bonds (distance) C4'-P energy: -144.629 bonds (distance) P-C4' energy: -145.226 flat angles C4'-P-C4' energy: -171.903 flat angles P-C4'-P energy: -108.565 tors. eta vs tors. theta energy: -215.529 Dist. restrs. and SS energy: 8.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2547.814534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.814534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.799495 (E_RNA) where: Base-Base interactions energy: -1752.960 where: short stacking energy: -746.858 Base-Backbone interact. energy: -0.139 local terms energy: -796.700294 where: bonds (distance) C4'-P energy: -144.415 bonds (distance) P-C4' energy: -146.781 flat angles C4'-P-C4' energy: -168.637 flat angles P-C4'-P energy: -109.742 tors. eta vs tors. theta energy: -227.124 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2398.509481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.509481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.841240 (E_RNA) where: Base-Base interactions energy: -1644.048 where: short stacking energy: -689.701 Base-Backbone interact. energy: -1.613 local terms energy: -758.180459 where: bonds (distance) C4'-P energy: -134.138 bonds (distance) P-C4' energy: -143.488 flat angles C4'-P-C4' energy: -163.720 flat angles P-C4'-P energy: -125.432 tors. eta vs tors. theta energy: -191.403 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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2277.307811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.307811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.132818 (E_RNA) where: Base-Base interactions energy: -1547.340 where: short stacking energy: -645.756 Base-Backbone interact. energy: 6.255 local terms energy: -740.047636 where: bonds (distance) C4'-P energy: -119.666 bonds (distance) P-C4' energy: -150.255 flat angles C4'-P-C4' energy: -175.348 flat angles P-C4'-P energy: -101.054 tors. eta vs tors. theta energy: -193.725 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -2094.136929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.136929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.303277 (E_RNA) where: Base-Base interactions energy: -1447.043 where: short stacking energy: -574.618 Base-Backbone interact. energy: 0.174 local terms energy: -653.433842 where: bonds (distance) C4'-P energy: -119.798 bonds (distance) P-C4' energy: -128.943 flat angles C4'-P-C4' energy: -147.615 flat angles P-C4'-P energy: -89.299 tors. eta vs tors. theta energy: -167.779 Dist. restrs. and SS energy: 6.166 (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: 351 Temperature: 1.250000 Total energy: -1982.926446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.926446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.368026 (E_RNA) where: Base-Base interactions energy: -1356.869 where: short stacking energy: -564.267 Base-Backbone interact. energy: -1.658 local terms energy: -633.840389 where: bonds (distance) C4'-P energy: -135.616 bonds (distance) P-C4' energy: -114.379 flat angles C4'-P-C4' energy: -135.840 flat angles P-C4'-P energy: -92.731 tors. eta vs tors. theta energy: -155.273 Dist. restrs. and SS energy: 9.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1892.528086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.528086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.567967 (E_RNA) where: Base-Base interactions energy: -1326.139 where: short stacking energy: -521.881 Base-Backbone interact. energy: -2.688 local terms energy: -568.740733 where: bonds (distance) C4'-P energy: -126.982 bonds (distance) P-C4' energy: -94.411 flat angles C4'-P-C4' energy: -127.223 flat angles P-C4'-P energy: -85.991 tors. eta vs tors. theta energy: -134.133 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1614.583662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.583662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.234910 (E_RNA) where: Base-Base interactions energy: -1101.164 where: short stacking energy: -454.354 Base-Backbone interact. energy: 0.306 local terms energy: -528.377076 where: bonds (distance) C4'-P energy: -105.643 bonds (distance) P-C4' energy: -113.660 flat angles C4'-P-C4' energy: -123.084 flat angles P-C4'-P energy: -83.985 tors. eta vs tors. theta energy: -102.005 Dist. restrs. and SS energy: 14.651 (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: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2755.090013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.090013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.270533 (E_RNA) where: Base-Base interactions energy: -1881.498 where: short stacking energy: -808.831 Base-Backbone interact. energy: -3.201 local terms energy: -872.571718 where: bonds (distance) C4'-P energy: -168.278 bonds (distance) P-C4' energy: -155.413 flat angles C4'-P-C4' energy: -180.509 flat angles P-C4'-P energy: -116.495 tors. eta vs tors. theta energy: -251.876 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: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2721.870491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.870491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.210271 (E_RNA) where: Base-Base interactions energy: -1879.425 where: short stacking energy: -788.776 Base-Backbone interact. energy: -1.529 local terms energy: -842.256459 where: bonds (distance) C4'-P energy: -157.814 bonds (distance) P-C4' energy: -164.545 flat angles C4'-P-C4' energy: -174.647 flat angles P-C4'-P energy: -107.047 tors. eta vs tors. theta energy: -238.203 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: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2604.651606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.651606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.781060 (E_RNA) where: Base-Base interactions energy: -1814.004 where: short stacking energy: -727.455 Base-Backbone interact. energy: -5.407 local terms energy: -795.369129 where: bonds (distance) C4'-P energy: -153.181 bonds (distance) P-C4' energy: -134.770 flat angles C4'-P-C4' energy: -168.089 flat angles P-C4'-P energy: -105.399 tors. eta vs tors. theta energy: -233.930 Dist. restrs. and SS energy: 10.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2551.022473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.022473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.823689 (E_RNA) where: Base-Base interactions energy: -1762.562 where: short stacking energy: -756.382 Base-Backbone interact. energy: -0.985 local terms energy: -789.276757 where: bonds (distance) C4'-P energy: -134.139 bonds (distance) P-C4' energy: -143.556 flat angles C4'-P-C4' energy: -157.932 flat angles P-C4'-P energy: -121.895 tors. eta vs tors. theta energy: -231.756 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2377.454238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.454238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.074467 (E_RNA) where: Base-Base interactions energy: -1669.284 where: short stacking energy: -670.829 Base-Backbone interact. energy: -3.004 local terms energy: -709.787362 where: bonds (distance) C4'-P energy: -129.715 bonds (distance) P-C4' energy: -135.570 flat angles C4'-P-C4' energy: -148.866 flat angles P-C4'-P energy: -103.383 tors. eta vs tors. theta energy: -192.253 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2276.886357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.886357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.690002 (E_RNA) where: Base-Base interactions energy: -1557.349 where: short stacking energy: -632.907 Base-Backbone interact. energy: 0.268 local terms energy: -725.609233 where: bonds (distance) C4'-P energy: -141.863 bonds (distance) P-C4' energy: -141.892 flat angles C4'-P-C4' energy: -152.966 flat angles P-C4'-P energy: -87.362 tors. eta vs tors. theta energy: -201.526 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -2101.756113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.756113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.241343 (E_RNA) where: Base-Base interactions energy: -1453.419 where: short stacking energy: -567.761 Base-Backbone interact. energy: 0.124 local terms energy: -654.946580 where: bonds (distance) C4'-P energy: -126.435 bonds (distance) P-C4' energy: -123.425 flat angles C4'-P-C4' energy: -144.949 flat angles P-C4'-P energy: -89.532 tors. eta vs tors. theta energy: -170.606 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1939.936264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.936264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.250076 (E_RNA) where: Base-Base interactions energy: -1317.408 where: short stacking energy: -545.862 Base-Backbone interact. energy: -3.063 local terms energy: -636.778482 where: bonds (distance) C4'-P energy: -142.765 bonds (distance) P-C4' energy: -138.503 flat angles C4'-P-C4' energy: -133.629 flat angles P-C4'-P energy: -71.330 tors. eta vs tors. theta energy: -150.552 Dist. restrs. and SS energy: 17.314 (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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1858.016547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.016547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.306321 (E_RNA) where: Base-Base interactions energy: -1246.476 where: short stacking energy: -502.152 Base-Backbone interact. energy: 5.495 local terms energy: -626.325203 where: bonds (distance) C4'-P energy: -115.625 bonds (distance) P-C4' energy: -125.514 flat angles C4'-P-C4' energy: -156.782 flat angles P-C4'-P energy: -99.726 tors. eta vs tors. theta energy: -128.678 Dist. restrs. and SS energy: 9.290 (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: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1650.373057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.373057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.899411 (E_RNA) where: Base-Base interactions energy: -1105.067 where: short stacking energy: -443.750 Base-Backbone interact. energy: 2.814 local terms energy: -559.646824 where: bonds (distance) C4'-P energy: -133.386 bonds (distance) P-C4' energy: -118.128 flat angles C4'-P-C4' energy: -137.576 flat angles P-C4'-P energy: -67.035 tors. eta vs tors. theta energy: -103.522 Dist. restrs. and SS energy: 11.526 (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: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2794.704613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.704613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.771731 (E_RNA) where: Base-Base interactions energy: -1947.235 where: short stacking energy: -830.496 Base-Backbone interact. energy: 1.225 local terms energy: -849.761824 where: bonds (distance) C4'-P energy: -147.218 bonds (distance) P-C4' energy: -156.754 flat angles C4'-P-C4' energy: -174.060 flat angles P-C4'-P energy: -119.834 tors. eta vs tors. theta energy: -251.895 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2664.002484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.002484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.902529 (E_RNA) where: Base-Base interactions energy: -1845.854 where: short stacking energy: -781.519 Base-Backbone interact. energy: 1.553 local terms energy: -821.601918 where: bonds (distance) C4'-P energy: -151.591 bonds (distance) P-C4' energy: -148.681 flat angles C4'-P-C4' energy: -175.320 flat angles P-C4'-P energy: -117.677 tors. eta vs tors. theta energy: -228.332 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: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2624.358842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.358842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.807343 (E_RNA) where: Base-Base interactions energy: -1793.903 where: short stacking energy: -744.310 Base-Backbone interact. energy: -7.219 local terms energy: -831.684645 where: bonds (distance) C4'-P energy: -157.910 bonds (distance) P-C4' energy: -153.024 flat angles C4'-P-C4' energy: -184.557 flat angles P-C4'-P energy: -111.596 tors. eta vs tors. theta energy: -224.597 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2578.423709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.423709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.814567 (E_RNA) where: Base-Base interactions energy: -1790.838 where: short stacking energy: -759.876 Base-Backbone interact. energy: -7.023 local terms energy: -782.952903 where: bonds (distance) C4'-P energy: -141.580 bonds (distance) P-C4' energy: -152.731 flat angles C4'-P-C4' energy: -157.919 flat angles P-C4'-P energy: -99.855 tors. eta vs tors. theta energy: -230.869 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2398.449422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.449422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.352120 (E_RNA) where: Base-Base interactions energy: -1664.082 where: short stacking energy: -665.864 Base-Backbone interact. energy: -0.883 local terms energy: -739.386451 where: bonds (distance) C4'-P energy: -138.964 bonds (distance) P-C4' energy: -144.133 flat angles C4'-P-C4' energy: -147.364 flat angles P-C4'-P energy: -119.938 tors. eta vs tors. theta energy: -188.988 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -2248.217347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.217347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.449328 (E_RNA) where: Base-Base interactions energy: -1546.887 where: short stacking energy: -668.672 Base-Backbone interact. energy: 1.650 local terms energy: -711.212260 where: bonds (distance) C4'-P energy: -128.857 bonds (distance) P-C4' energy: -128.906 flat angles C4'-P-C4' energy: -158.177 flat angles P-C4'-P energy: -95.375 tors. eta vs tors. theta energy: -199.897 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -2150.116760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.116760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.030734 (E_RNA) where: Base-Base interactions energy: -1493.047 where: short stacking energy: -609.366 Base-Backbone interact. energy: 4.532 local terms energy: -669.516203 where: bonds (distance) C4'-P energy: -133.855 bonds (distance) P-C4' energy: -128.204 flat angles C4'-P-C4' energy: -154.061 flat angles P-C4'-P energy: -64.842 tors. eta vs tors. theta energy: -188.554 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1957.348149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.348149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.457076 (E_RNA) where: Base-Base interactions energy: -1322.917 where: short stacking energy: -534.726 Base-Backbone interact. energy: 0.939 local terms energy: -645.478096 where: bonds (distance) C4'-P energy: -123.677 bonds (distance) P-C4' energy: -144.740 flat angles C4'-P-C4' energy: -130.446 flat angles P-C4'-P energy: -99.261 tors. eta vs tors. theta energy: -147.353 Dist. restrs. and SS energy: 10.109 (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: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1849.810998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.810998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.988393 (E_RNA) where: Base-Base interactions energy: -1261.049 where: short stacking energy: -517.291 Base-Backbone interact. energy: 1.547 local terms energy: -606.486528 where: bonds (distance) C4'-P energy: -118.701 bonds (distance) P-C4' energy: -143.911 flat angles C4'-P-C4' energy: -126.085 flat angles P-C4'-P energy: -88.049 tors. eta vs tors. theta energy: -129.741 Dist. restrs. and SS energy: 16.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1663.403539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.403539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.855151 (E_RNA) where: Base-Base interactions energy: -1137.925 where: short stacking energy: -481.077 Base-Backbone interact. energy: -2.633 local terms energy: -540.296972 where: bonds (distance) C4'-P energy: -112.867 bonds (distance) P-C4' energy: -106.716 flat angles C4'-P-C4' energy: -124.373 flat angles P-C4'-P energy: -86.550 tors. eta vs tors. theta energy: -109.791 Dist. restrs. and SS energy: 17.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2801.902191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.902191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.589157 (E_RNA) where: Base-Base interactions energy: -1937.721 where: short stacking energy: -817.529 Base-Backbone interact. energy: -2.731 local terms energy: -863.137712 where: bonds (distance) C4'-P energy: -144.927 bonds (distance) P-C4' energy: -156.388 flat angles C4'-P-C4' energy: -194.681 flat angles P-C4'-P energy: -111.735 tors. eta vs tors. theta energy: -255.406 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: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2706.673110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.673110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.335681 (E_RNA) where: Base-Base interactions energy: -1874.116 where: short stacking energy: -796.474 Base-Backbone interact. energy: -4.204 local terms energy: -830.016505 where: bonds (distance) C4'-P energy: -149.935 bonds (distance) P-C4' energy: -146.180 flat angles C4'-P-C4' energy: -168.892 flat angles P-C4'-P energy: -126.464 tors. eta vs tors. theta energy: -238.546 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: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2572.628239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.628239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.781835 (E_RNA) where: Base-Base interactions energy: -1809.500 where: short stacking energy: -718.101 Base-Backbone interact. energy: -4.441 local terms energy: -769.841470 where: bonds (distance) C4'-P energy: -157.712 bonds (distance) P-C4' energy: -133.848 flat angles C4'-P-C4' energy: -164.565 flat angles P-C4'-P energy: -104.845 tors. eta vs tors. theta energy: -208.872 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2508.803742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.803742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.692310 (E_RNA) where: Base-Base interactions energy: -1731.326 where: short stacking energy: -715.591 Base-Backbone interact. energy: -1.966 local terms energy: -779.400319 where: bonds (distance) C4'-P energy: -150.966 bonds (distance) P-C4' energy: -149.931 flat angles C4'-P-C4' energy: -169.163 flat angles P-C4'-P energy: -96.408 tors. eta vs tors. theta energy: -212.932 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2416.952706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.952706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.061195 (E_RNA) where: Base-Base interactions energy: -1678.889 where: short stacking energy: -699.925 Base-Backbone interact. energy: -3.499 local terms energy: -740.672689 where: bonds (distance) C4'-P energy: -151.320 bonds (distance) P-C4' energy: -122.825 flat angles C4'-P-C4' energy: -170.210 flat angles P-C4'-P energy: -94.631 tors. eta vs tors. theta energy: -201.687 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2285.752014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.752014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.607996 (E_RNA) where: Base-Base interactions energy: -1554.982 where: short stacking energy: -661.982 Base-Backbone interact. energy: -2.726 local terms energy: -735.899636 where: bonds (distance) C4'-P energy: -137.822 bonds (distance) P-C4' energy: -134.564 flat angles C4'-P-C4' energy: -155.345 flat angles P-C4'-P energy: -94.721 tors. eta vs tors. theta energy: -213.447 Dist. restrs. and SS energy: 7.856 (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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -2143.533785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.533785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.550702 (E_RNA) where: Base-Base interactions energy: -1464.943 where: short stacking energy: -583.682 Base-Backbone interact. energy: -1.925 local terms energy: -682.683119 where: bonds (distance) C4'-P energy: -124.612 bonds (distance) P-C4' energy: -142.247 flat angles C4'-P-C4' energy: -147.497 flat angles P-C4'-P energy: -103.149 tors. eta vs tors. theta energy: -165.179 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1905.655706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.655706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.797642 (E_RNA) where: Base-Base interactions energy: -1289.872 where: short stacking energy: -524.275 Base-Backbone interact. energy: 2.586 local terms energy: -624.512278 where: bonds (distance) C4'-P energy: -122.221 bonds (distance) P-C4' energy: -133.393 flat angles C4'-P-C4' energy: -131.624 flat angles P-C4'-P energy: -99.491 tors. eta vs tors. theta energy: -137.784 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1829.487091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.487091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.422414 (E_RNA) where: Base-Base interactions energy: -1243.656 where: short stacking energy: -499.657 Base-Backbone interact. energy: 1.483 local terms energy: -595.248771 where: bonds (distance) C4'-P energy: -135.873 bonds (distance) P-C4' energy: -114.530 flat angles C4'-P-C4' energy: -125.326 flat angles P-C4'-P energy: -83.423 tors. eta vs tors. theta energy: -136.096 Dist. restrs. and SS energy: 7.935 (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: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1690.210218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.210218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.151735 (E_RNA) where: Base-Base interactions energy: -1152.243 where: short stacking energy: -469.254 Base-Backbone interact. energy: -2.661 local terms energy: -554.247271 where: bonds (distance) C4'-P energy: -134.379 bonds (distance) P-C4' energy: -111.954 flat angles C4'-P-C4' energy: -110.462 flat angles P-C4'-P energy: -94.340 tors. eta vs tors. theta energy: -103.112 Dist. restrs. and SS energy: 18.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2804.622815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.622815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.663155 (E_RNA) where: Base-Base interactions energy: -1946.530 where: short stacking energy: -808.944 Base-Backbone interact. energy: -0.310 local terms energy: -858.822698 where: bonds (distance) C4'-P energy: -142.213 bonds (distance) P-C4' energy: -152.494 flat angles C4'-P-C4' energy: -190.201 flat angles P-C4'-P energy: -128.332 tors. eta vs tors. theta energy: -245.584 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2695.190380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.190380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.627410 (E_RNA) where: Base-Base interactions energy: -1882.865 where: short stacking energy: -786.939 Base-Backbone interact. energy: 1.934 local terms energy: -816.696126 where: bonds (distance) C4'-P energy: -152.280 bonds (distance) P-C4' energy: -151.215 flat angles C4'-P-C4' energy: -165.421 flat angles P-C4'-P energy: -119.790 tors. eta vs tors. theta energy: -227.991 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: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2601.176399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.176399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.187530 (E_RNA) where: Base-Base interactions energy: -1827.158 where: short stacking energy: -734.945 Base-Backbone interact. energy: -4.700 local terms energy: -779.329730 where: bonds (distance) C4'-P energy: -145.103 bonds (distance) P-C4' energy: -130.996 flat angles C4'-P-C4' energy: -167.924 flat angles P-C4'-P energy: -119.927 tors. eta vs tors. theta energy: -215.380 Dist. restrs. and SS energy: 10.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2540.428209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.428209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.590374 (E_RNA) where: Base-Base interactions energy: -1764.018 where: short stacking energy: -738.051 Base-Backbone interact. energy: 1.138 local terms energy: -779.709700 where: bonds (distance) C4'-P energy: -145.193 bonds (distance) P-C4' energy: -138.853 flat angles C4'-P-C4' energy: -167.205 flat angles P-C4'-P energy: -101.848 tors. eta vs tors. theta energy: -226.611 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: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2403.206948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.206948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.299124 (E_RNA) where: Base-Base interactions energy: -1665.977 where: short stacking energy: -664.380 Base-Backbone interact. energy: -4.319 local terms energy: -739.002359 where: bonds (distance) C4'-P energy: -136.433 bonds (distance) P-C4' energy: -153.531 flat angles C4'-P-C4' energy: -154.132 flat angles P-C4'-P energy: -96.301 tors. eta vs tors. theta energy: -198.605 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2219.311943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.311943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.327755 (E_RNA) where: Base-Base interactions energy: -1511.318 where: short stacking energy: -650.081 Base-Backbone interact. energy: -0.722 local terms energy: -713.288092 where: bonds (distance) C4'-P energy: -133.171 bonds (distance) P-C4' energy: -134.201 flat angles C4'-P-C4' energy: -162.245 flat angles P-C4'-P energy: -104.198 tors. eta vs tors. theta energy: -179.473 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -2205.878946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.878946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.133494 (E_RNA) where: Base-Base interactions energy: -1528.924 where: short stacking energy: -613.408 Base-Backbone interact. energy: -3.147 local terms energy: -682.062604 where: bonds (distance) C4'-P energy: -131.245 bonds (distance) P-C4' energy: -132.123 flat angles C4'-P-C4' energy: -142.394 flat angles P-C4'-P energy: -99.455 tors. eta vs tors. theta energy: -176.846 Dist. restrs. and SS energy: 8.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1891.011534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.011534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.211704 (E_RNA) where: Base-Base interactions energy: -1254.380 where: short stacking energy: -524.286 Base-Backbone interact. energy: -1.944 local terms energy: -645.887138 where: bonds (distance) C4'-P energy: -120.725 bonds (distance) P-C4' energy: -146.183 flat angles C4'-P-C4' energy: -152.828 flat angles P-C4'-P energy: -104.755 tors. eta vs tors. theta energy: -121.396 Dist. restrs. and SS energy: 11.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1907.192457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.192457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.425060 (E_RNA) where: Base-Base interactions energy: -1325.666 where: short stacking energy: -533.312 Base-Backbone interact. energy: -3.889 local terms energy: -590.870026 where: bonds (distance) C4'-P energy: -99.276 bonds (distance) P-C4' energy: -120.310 flat angles C4'-P-C4' energy: -139.240 flat angles P-C4'-P energy: -90.123 tors. eta vs tors. theta energy: -141.921 Dist. restrs. and SS energy: 13.233 (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: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1664.707888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.707888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.945877 (E_RNA) where: Base-Base interactions energy: -1146.791 where: short stacking energy: -474.740 Base-Backbone interact. energy: 0.616 local terms energy: -531.771311 where: bonds (distance) C4'-P energy: -92.869 bonds (distance) P-C4' energy: -113.676 flat angles C4'-P-C4' energy: -116.400 flat angles P-C4'-P energy: -83.725 tors. eta vs tors. theta energy: -125.102 Dist. restrs. and SS energy: 13.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2788.430931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.430931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.191064 (E_RNA) where: Base-Base interactions energy: -1939.670 where: short stacking energy: -813.615 Base-Backbone interact. energy: -2.752 local terms energy: -847.769490 where: bonds (distance) C4'-P energy: -143.113 bonds (distance) P-C4' energy: -151.325 flat angles C4'-P-C4' energy: -177.123 flat angles P-C4'-P energy: -129.543 tors. eta vs tors. theta energy: -246.665 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: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2664.149010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.149010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.460958 (E_RNA) where: Base-Base interactions energy: -1844.308 where: short stacking energy: -786.825 Base-Backbone interact. energy: -2.135 local terms energy: -820.017766 where: bonds (distance) C4'-P energy: -148.179 bonds (distance) P-C4' energy: -150.369 flat angles C4'-P-C4' energy: -168.312 flat angles P-C4'-P energy: -119.728 tors. eta vs tors. theta energy: -233.430 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2578.800918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.800918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.568363 (E_RNA) where: Base-Base interactions energy: -1805.926 where: short stacking energy: -738.963 Base-Backbone interact. energy: -0.217 local terms energy: -780.425381 where: bonds (distance) C4'-P energy: -143.229 bonds (distance) P-C4' energy: -146.718 flat angles C4'-P-C4' energy: -162.512 flat angles P-C4'-P energy: -116.264 tors. eta vs tors. theta energy: -211.702 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2497.316587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.316587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.786093 (E_RNA) where: Base-Base interactions energy: -1708.845 where: short stacking energy: -710.646 Base-Backbone interact. energy: -2.935 local terms energy: -788.006391 where: bonds (distance) C4'-P energy: -146.495 bonds (distance) P-C4' energy: -146.362 flat angles C4'-P-C4' energy: -173.033 flat angles P-C4'-P energy: -103.550 tors. eta vs tors. theta energy: -218.566 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2418.380588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.380588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.753157 (E_RNA) where: Base-Base interactions energy: -1681.131 where: short stacking energy: -678.995 Base-Backbone interact. energy: -0.563 local terms energy: -739.059432 where: bonds (distance) C4'-P energy: -134.682 bonds (distance) P-C4' energy: -149.048 flat angles C4'-P-C4' energy: -171.443 flat angles P-C4'-P energy: -87.936 tors. eta vs tors. theta energy: -195.951 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: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2207.781403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.781403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.815410 (E_RNA) where: Base-Base interactions energy: -1507.960 where: short stacking energy: -639.010 Base-Backbone interact. energy: -0.269 local terms energy: -711.586129 where: bonds (distance) C4'-P energy: -136.607 bonds (distance) P-C4' energy: -139.351 flat angles C4'-P-C4' energy: -156.952 flat angles P-C4'-P energy: -84.721 tors. eta vs tors. theta energy: -193.954 Dist. restrs. and SS energy: 12.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2212.123376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.123376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.806947 (E_RNA) where: Base-Base interactions energy: -1549.684 where: short stacking energy: -617.480 Base-Backbone interact. energy: 1.450 local terms energy: -672.572746 where: bonds (distance) C4'-P energy: -119.658 bonds (distance) P-C4' energy: -129.611 flat angles C4'-P-C4' energy: -160.002 flat angles P-C4'-P energy: -91.947 tors. eta vs tors. theta energy: -171.356 Dist. restrs. and SS energy: 8.684 (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: 356 Temperature: 1.250000 Total energy: -1891.230580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.230580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.995856 (E_RNA) where: Base-Base interactions energy: -1292.148 where: short stacking energy: -539.688 Base-Backbone interact. energy: 9.894 local terms energy: -615.741428 where: bonds (distance) C4'-P energy: -121.867 bonds (distance) P-C4' energy: -123.195 flat angles C4'-P-C4' energy: -134.720 flat angles P-C4'-P energy: -96.556 tors. eta vs tors. theta energy: -139.404 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1929.912463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.912463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.680523 (E_RNA) where: Base-Base interactions energy: -1310.305 where: short stacking energy: -521.945 Base-Backbone interact. energy: -3.032 local terms energy: -625.343697 where: bonds (distance) C4'-P energy: -129.902 bonds (distance) P-C4' energy: -116.418 flat angles C4'-P-C4' energy: -143.420 flat angles P-C4'-P energy: -93.296 tors. eta vs tors. theta energy: -142.308 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1650.666305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.666305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.014649 (E_RNA) where: Base-Base interactions energy: -1096.066 where: short stacking energy: -460.052 Base-Backbone interact. energy: -2.517 local terms energy: -572.431315 where: bonds (distance) C4'-P energy: -135.549 bonds (distance) P-C4' energy: -135.162 flat angles C4'-P-C4' energy: -128.974 flat angles P-C4'-P energy: -63.132 tors. eta vs tors. theta energy: -109.615 Dist. restrs. and SS energy: 20.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2754.173515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.173515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.790354 (E_RNA) where: Base-Base interactions energy: -1903.369 where: short stacking energy: -792.826 Base-Backbone interact. energy: -3.623 local terms energy: -849.798644 where: bonds (distance) C4'-P energy: -140.548 bonds (distance) P-C4' energy: -160.761 flat angles C4'-P-C4' energy: -184.095 flat angles P-C4'-P energy: -126.050 tors. eta vs tors. theta energy: -238.344 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2666.171346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.171346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.994877 (E_RNA) where: Base-Base interactions energy: -1807.270 where: short stacking energy: -784.919 Base-Backbone interact. energy: -4.709 local terms energy: -856.015471 where: bonds (distance) C4'-P energy: -158.710 bonds (distance) P-C4' energy: -147.701 flat angles C4'-P-C4' energy: -180.776 flat angles P-C4'-P energy: -125.319 tors. eta vs tors. theta energy: -243.509 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: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2597.614320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.614320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.386434 (E_RNA) where: Base-Base interactions energy: -1763.586 where: short stacking energy: -735.137 Base-Backbone interact. energy: 0.300 local terms energy: -843.099818 where: bonds (distance) C4'-P energy: -137.737 bonds (distance) P-C4' energy: -157.509 flat angles C4'-P-C4' energy: -185.008 flat angles P-C4'-P energy: -130.245 tors. eta vs tors. theta energy: -232.599 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2537.150248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.150248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.283742 (E_RNA) where: Base-Base interactions energy: -1757.741 where: short stacking energy: -736.219 Base-Backbone interact. energy: 2.325 local terms energy: -784.868111 where: bonds (distance) C4'-P energy: -152.356 bonds (distance) P-C4' energy: -135.446 flat angles C4'-P-C4' energy: -162.608 flat angles P-C4'-P energy: -105.732 tors. eta vs tors. theta energy: -228.727 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: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2395.580182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.580182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.325202 (E_RNA) where: Base-Base interactions energy: -1668.623 where: short stacking energy: -674.159 Base-Backbone interact. energy: 0.574 local terms energy: -729.276266 where: bonds (distance) C4'-P energy: -134.875 bonds (distance) P-C4' energy: -158.770 flat angles C4'-P-C4' energy: -170.811 flat angles P-C4'-P energy: -80.619 tors. eta vs tors. theta energy: -184.202 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2241.008572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.008572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.484068 (E_RNA) where: Base-Base interactions energy: -1533.636 where: short stacking energy: -640.840 Base-Backbone interact. energy: -0.428 local terms energy: -714.419993 where: bonds (distance) C4'-P energy: -128.228 bonds (distance) P-C4' energy: -146.908 flat angles C4'-P-C4' energy: -160.254 flat angles P-C4'-P energy: -86.182 tors. eta vs tors. theta energy: -192.848 Dist. restrs. and SS energy: 7.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -2180.514130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.514130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.572806 (E_RNA) where: Base-Base interactions energy: -1497.344 where: short stacking energy: -630.150 Base-Backbone interact. energy: 2.367 local terms energy: -692.595759 where: bonds (distance) C4'-P energy: -120.699 bonds (distance) P-C4' energy: -127.716 flat angles C4'-P-C4' energy: -159.654 flat angles P-C4'-P energy: -99.663 tors. eta vs tors. theta energy: -184.864 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1993.308367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.308367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.616501 (E_RNA) where: Base-Base interactions energy: -1372.069 where: short stacking energy: -528.895 Base-Backbone interact. energy: 3.591 local terms energy: -634.138787 where: bonds (distance) C4'-P energy: -113.281 bonds (distance) P-C4' energy: -153.509 flat angles C4'-P-C4' energy: -144.366 flat angles P-C4'-P energy: -78.293 tors. eta vs tors. theta energy: -144.690 Dist. restrs. and SS energy: 9.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1799.366394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.366394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.137741 (E_RNA) where: Base-Base interactions energy: -1209.162 where: short stacking energy: -482.823 Base-Backbone interact. energy: -1.171 local terms energy: -604.804628 where: bonds (distance) C4'-P energy: -135.187 bonds (distance) P-C4' energy: -131.690 flat angles C4'-P-C4' energy: -134.758 flat angles P-C4'-P energy: -74.639 tors. eta vs tors. theta energy: -128.531 Dist. restrs. and SS energy: 15.771 (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: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1631.336152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.336152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.391514 (E_RNA) where: Base-Base interactions energy: -1115.659 where: short stacking energy: -414.185 Base-Backbone interact. energy: 5.845 local terms energy: -542.577001 where: bonds (distance) C4'-P energy: -120.686 bonds (distance) P-C4' energy: -125.744 flat angles C4'-P-C4' energy: -125.170 flat angles P-C4'-P energy: -84.673 tors. eta vs tors. theta energy: -86.303 Dist. restrs. and SS energy: 21.055 (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: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2736.458561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.458561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.947143 (E_RNA) where: Base-Base interactions energy: -1898.155 where: short stacking energy: -812.901 Base-Backbone interact. energy: -3.206 local terms energy: -836.585917 where: bonds (distance) C4'-P energy: -147.027 bonds (distance) P-C4' energy: -149.486 flat angles C4'-P-C4' energy: -173.323 flat angles P-C4'-P energy: -129.236 tors. eta vs tors. theta energy: -237.513 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2731.380084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.380084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.248699 (E_RNA) where: Base-Base interactions energy: -1865.797 where: short stacking energy: -817.351 Base-Backbone interact. energy: -0.740 local terms energy: -867.711394 where: bonds (distance) C4'-P energy: -159.243 bonds (distance) P-C4' energy: -163.559 flat angles C4'-P-C4' energy: -183.761 flat angles P-C4'-P energy: -111.603 tors. eta vs tors. theta energy: -249.544 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2608.619569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.619569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.731764 (E_RNA) where: Base-Base interactions energy: -1813.145 where: short stacking energy: -751.811 Base-Backbone interact. energy: -3.162 local terms energy: -800.425056 where: bonds (distance) C4'-P energy: -159.491 bonds (distance) P-C4' energy: -142.425 flat angles C4'-P-C4' energy: -166.588 flat angles P-C4'-P energy: -101.130 tors. eta vs tors. theta energy: -230.792 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2496.283348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.283348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.025372 (E_RNA) where: Base-Base interactions energy: -1707.949 where: short stacking energy: -699.373 Base-Backbone interact. energy: 0.512 local terms energy: -792.589213 where: bonds (distance) C4'-P energy: -151.973 bonds (distance) P-C4' energy: -156.397 flat angles C4'-P-C4' energy: -160.679 flat angles P-C4'-P energy: -103.846 tors. eta vs tors. theta energy: -219.693 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2454.822801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.822801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.646207 (E_RNA) where: Base-Base interactions energy: -1710.480 where: short stacking energy: -697.791 Base-Backbone interact. energy: -3.805 local terms energy: -745.360657 where: bonds (distance) C4'-P energy: -138.431 bonds (distance) P-C4' energy: -133.251 flat angles C4'-P-C4' energy: -165.306 flat angles P-C4'-P energy: -109.003 tors. eta vs tors. theta energy: -199.370 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: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -2288.360197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.360197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.193193 (E_RNA) where: Base-Base interactions energy: -1605.852 where: short stacking energy: -638.510 Base-Backbone interact. energy: -4.739 local terms energy: -681.602258 where: bonds (distance) C4'-P energy: -140.703 bonds (distance) P-C4' energy: -133.190 flat angles C4'-P-C4' energy: -142.978 flat angles P-C4'-P energy: -88.678 tors. eta vs tors. theta energy: -176.053 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -2177.815048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.815048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.056160 (E_RNA) where: Base-Base interactions energy: -1490.685 where: short stacking energy: -621.559 Base-Backbone interact. energy: 1.579 local terms energy: -695.950203 where: bonds (distance) C4'-P energy: -139.241 bonds (distance) P-C4' energy: -135.180 flat angles C4'-P-C4' energy: -141.719 flat angles P-C4'-P energy: -103.386 tors. eta vs tors. theta energy: -176.424 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -2024.385868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.385868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.009422 (E_RNA) where: Base-Base interactions energy: -1406.468 where: short stacking energy: -581.685 Base-Backbone interact. energy: -3.400 local terms energy: -618.141038 where: bonds (distance) C4'-P energy: -115.107 bonds (distance) P-C4' energy: -124.118 flat angles C4'-P-C4' energy: -135.814 flat angles P-C4'-P energy: -88.222 tors. eta vs tors. theta energy: -154.880 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1866.194958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.194958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.145459 (E_RNA) where: Base-Base interactions energy: -1279.977 where: short stacking energy: -517.197 Base-Backbone interact. energy: -2.697 local terms energy: -591.471192 where: bonds (distance) C4'-P energy: -139.402 bonds (distance) P-C4' energy: -106.680 flat angles C4'-P-C4' energy: -149.757 flat angles P-C4'-P energy: -60.986 tors. eta vs tors. theta energy: -134.645 Dist. restrs. and SS energy: 7.951 (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: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1639.677400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.677400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.972864 (E_RNA) where: Base-Base interactions energy: -1133.120 where: short stacking energy: -471.284 Base-Backbone interact. energy: 1.958 local terms energy: -526.810674 where: bonds (distance) C4'-P energy: -124.210 bonds (distance) P-C4' energy: -91.991 flat angles C4'-P-C4' energy: -141.613 flat angles P-C4'-P energy: -54.591 tors. eta vs tors. theta energy: -114.405 Dist. restrs. and SS energy: 18.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2752.525930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.525930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.267204 (E_RNA) where: Base-Base interactions energy: -1900.515 where: short stacking energy: -809.541 Base-Backbone interact. energy: -1.203 local terms energy: -852.549735 where: bonds (distance) C4'-P energy: -147.239 bonds (distance) P-C4' energy: -157.134 flat angles C4'-P-C4' energy: -184.921 flat angles P-C4'-P energy: -121.167 tors. eta vs tors. theta energy: -242.088 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2712.206361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.206361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.248258 (E_RNA) where: Base-Base interactions energy: -1863.019 where: short stacking energy: -782.747 Base-Backbone interact. energy: 1.480 local terms energy: -852.709342 where: bonds (distance) C4'-P energy: -158.715 bonds (distance) P-C4' energy: -152.444 flat angles C4'-P-C4' energy: -162.815 flat angles P-C4'-P energy: -131.101 tors. eta vs tors. theta energy: -247.634 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: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2635.063395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.063395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.845472 (E_RNA) where: Base-Base interactions energy: -1843.328 where: short stacking energy: -754.655 Base-Backbone interact. energy: -3.334 local terms energy: -797.183576 where: bonds (distance) C4'-P energy: -139.501 bonds (distance) P-C4' energy: -152.513 flat angles C4'-P-C4' energy: -164.154 flat angles P-C4'-P energy: -125.517 tors. eta vs tors. theta energy: -215.498 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2527.393595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.393595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.538157 (E_RNA) where: Base-Base interactions energy: -1758.526 where: short stacking energy: -735.426 Base-Backbone interact. energy: -0.234 local terms energy: -771.777752 where: bonds (distance) C4'-P energy: -130.587 bonds (distance) P-C4' energy: -147.700 flat angles C4'-P-C4' energy: -170.840 flat angles P-C4'-P energy: -103.330 tors. eta vs tors. theta energy: -219.321 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2405.931900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.931900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.864270 (E_RNA) where: Base-Base interactions energy: -1691.363 where: short stacking energy: -689.139 Base-Backbone interact. energy: -4.778 local terms energy: -716.722985 where: bonds (distance) C4'-P energy: -138.417 bonds (distance) P-C4' energy: -133.585 flat angles C4'-P-C4' energy: -164.029 flat angles P-C4'-P energy: -101.128 tors. eta vs tors. theta energy: -179.563 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -2267.648904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.648904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.715713 (E_RNA) where: Base-Base interactions energy: -1566.347 where: short stacking energy: -631.225 Base-Backbone interact. energy: 2.359 local terms energy: -710.728175 where: bonds (distance) C4'-P energy: -118.817 bonds (distance) P-C4' energy: -145.762 flat angles C4'-P-C4' energy: -149.948 flat angles P-C4'-P energy: -95.886 tors. eta vs tors. theta energy: -200.316 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2115.094232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.094232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.003205 (E_RNA) where: Base-Base interactions energy: -1482.355 where: short stacking energy: -594.433 Base-Backbone interact. energy: -3.581 local terms energy: -636.067271 where: bonds (distance) C4'-P energy: -123.526 bonds (distance) P-C4' energy: -113.395 flat angles C4'-P-C4' energy: -137.223 flat angles P-C4'-P energy: -103.256 tors. eta vs tors. theta energy: -158.668 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1948.393873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.393873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.061796 (E_RNA) where: Base-Base interactions energy: -1302.727 where: short stacking energy: -558.741 Base-Backbone interact. energy: 5.276 local terms energy: -658.610162 where: bonds (distance) C4'-P energy: -142.753 bonds (distance) P-C4' energy: -122.273 flat angles C4'-P-C4' energy: -153.572 flat angles P-C4'-P energy: -96.373 tors. eta vs tors. theta energy: -143.638 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1850.785389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.785389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.084133 (E_RNA) where: Base-Base interactions energy: -1289.034 where: short stacking energy: -522.975 Base-Backbone interact. energy: 1.615 local terms energy: -571.665516 where: bonds (distance) C4'-P energy: -111.585 bonds (distance) P-C4' energy: -112.375 flat angles C4'-P-C4' energy: -136.820 flat angles P-C4'-P energy: -75.796 tors. eta vs tors. theta energy: -135.090 Dist. restrs. and SS energy: 8.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1587.051373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.051373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.217955 (E_RNA) where: Base-Base interactions energy: -1108.087 where: short stacking energy: -439.610 Base-Backbone interact. energy: 9.532 local terms energy: -512.663077 where: bonds (distance) C4'-P energy: -105.469 bonds (distance) P-C4' energy: -127.970 flat angles C4'-P-C4' energy: -120.593 flat angles P-C4'-P energy: -76.263 tors. eta vs tors. theta energy: -82.368 Dist. restrs. and SS energy: 24.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2778.500859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.500859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.740098 (E_RNA) where: Base-Base interactions energy: -1929.265 where: short stacking energy: -816.275 Base-Backbone interact. energy: -5.411 local terms energy: -846.064236 where: bonds (distance) C4'-P energy: -142.334 bonds (distance) P-C4' energy: -160.486 flat angles C4'-P-C4' energy: -178.615 flat angles P-C4'-P energy: -116.010 tors. eta vs tors. theta energy: -248.620 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2692.759909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.759909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.002822 (E_RNA) where: Base-Base interactions energy: -1873.495 where: short stacking energy: -794.160 Base-Backbone interact. energy: -2.314 local terms energy: -820.194090 where: bonds (distance) C4'-P energy: -154.096 bonds (distance) P-C4' energy: -158.221 flat angles C4'-P-C4' energy: -162.394 flat angles P-C4'-P energy: -104.049 tors. eta vs tors. theta energy: -241.433 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2609.000634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.000634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.510047 (E_RNA) where: Base-Base interactions energy: -1823.737 where: short stacking energy: -730.959 Base-Backbone interact. energy: -0.874 local terms energy: -790.898822 where: bonds (distance) C4'-P energy: -157.659 bonds (distance) P-C4' energy: -145.348 flat angles C4'-P-C4' energy: -171.353 flat angles P-C4'-P energy: -100.265 tors. eta vs tors. theta energy: -216.274 Dist. restrs. and SS energy: 6.509 (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: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2515.329260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.329260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.814317 (E_RNA) where: Base-Base interactions energy: -1751.632 where: short stacking energy: -734.507 Base-Backbone interact. energy: -2.972 local terms energy: -764.210071 where: bonds (distance) C4'-P energy: -144.839 bonds (distance) P-C4' energy: -139.942 flat angles C4'-P-C4' energy: -162.812 flat angles P-C4'-P energy: -97.496 tors. eta vs tors. theta energy: -219.122 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: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2419.745486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.745486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.479666 (E_RNA) where: Base-Base interactions energy: -1723.012 where: short stacking energy: -684.818 Base-Backbone interact. energy: 5.254 local terms energy: -705.721429 where: bonds (distance) C4'-P energy: -122.634 bonds (distance) P-C4' energy: -135.164 flat angles C4'-P-C4' energy: -163.642 flat angles P-C4'-P energy: -100.127 tors. eta vs tors. theta energy: -184.155 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2248.761869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.761869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.859117 (E_RNA) where: Base-Base interactions energy: -1548.250 where: short stacking energy: -636.636 Base-Backbone interact. energy: -2.603 local terms energy: -706.006272 where: bonds (distance) C4'-P energy: -125.567 bonds (distance) P-C4' energy: -135.245 flat angles C4'-P-C4' energy: -173.120 flat angles P-C4'-P energy: -83.361 tors. eta vs tors. theta energy: -188.714 Dist. restrs. and SS energy: 8.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -2112.158373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.158373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.603250 (E_RNA) where: Base-Base interactions energy: -1478.117 where: short stacking energy: -611.631 Base-Backbone interact. energy: -2.179 local terms energy: -643.307009 where: bonds (distance) C4'-P energy: -113.815 bonds (distance) P-C4' energy: -118.713 flat angles C4'-P-C4' energy: -145.755 flat angles P-C4'-P energy: -96.104 tors. eta vs tors. theta energy: -168.920 Dist. restrs. and SS energy: 11.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1992.360433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.360433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.938638 (E_RNA) where: Base-Base interactions energy: -1383.853 where: short stacking energy: -533.271 Base-Backbone interact. energy: -3.473 local terms energy: -610.612334 where: bonds (distance) C4'-P energy: -107.425 bonds (distance) P-C4' energy: -113.221 flat angles C4'-P-C4' energy: -139.632 flat angles P-C4'-P energy: -101.566 tors. eta vs tors. theta energy: -148.768 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1821.924423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.924423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.360385 (E_RNA) where: Base-Base interactions energy: -1221.375 where: short stacking energy: -473.812 Base-Backbone interact. energy: -4.624 local terms energy: -603.361358 where: bonds (distance) C4'-P energy: -119.457 bonds (distance) P-C4' energy: -130.019 flat angles C4'-P-C4' energy: -142.892 flat angles P-C4'-P energy: -104.870 tors. eta vs tors. theta energy: -106.124 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1675.653768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.653768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.681704 (E_RNA) where: Base-Base interactions energy: -1152.083 where: short stacking energy: -477.449 Base-Backbone interact. energy: -1.750 local terms energy: -541.848416 where: bonds (distance) C4'-P energy: -111.625 bonds (distance) P-C4' energy: -138.943 flat angles C4'-P-C4' energy: -141.242 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -94.532 Dist. restrs. and SS energy: 20.028 (S_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: 361 Temperature: 0.900000 Total energy: -2787.476594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.476594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.473155 (E_RNA) where: Base-Base interactions energy: -1925.812 where: short stacking energy: -826.217 Base-Backbone interact. energy: -1.794 local terms energy: -861.867406 where: bonds (distance) C4'-P energy: -156.636 bonds (distance) P-C4' energy: -156.047 flat angles C4'-P-C4' energy: -173.877 flat angles P-C4'-P energy: -110.218 tors. eta vs tors. theta energy: -265.090 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: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2683.748975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.748975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.865183 (E_RNA) where: Base-Base interactions energy: -1833.395 where: short stacking energy: -766.168 Base-Backbone interact. energy: 0.050 local terms energy: -852.520035 where: bonds (distance) C4'-P energy: -159.291 bonds (distance) P-C4' energy: -161.857 flat angles C4'-P-C4' energy: -183.018 flat angles P-C4'-P energy: -119.717 tors. eta vs tors. theta energy: -228.637 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2635.521697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.521697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.991990 (E_RNA) where: Base-Base interactions energy: -1827.547 where: short stacking energy: -743.673 Base-Backbone interact. energy: -6.784 local terms energy: -809.660880 where: bonds (distance) C4'-P energy: -153.900 bonds (distance) P-C4' energy: -158.531 flat angles C4'-P-C4' energy: -171.418 flat angles P-C4'-P energy: -101.120 tors. eta vs tors. theta energy: -224.692 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2479.886696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.886696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.570284 (E_RNA) where: Base-Base interactions energy: -1708.625 where: short stacking energy: -735.161 Base-Backbone interact. energy: -0.932 local terms energy: -773.013250 where: bonds (distance) C4'-P energy: -143.427 bonds (distance) P-C4' energy: -139.725 flat angles C4'-P-C4' energy: -165.476 flat angles P-C4'-P energy: -106.074 tors. eta vs tors. theta energy: -218.310 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2399.214523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.214523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.167443 (E_RNA) where: Base-Base interactions energy: -1682.589 where: short stacking energy: -669.241 Base-Backbone interact. energy: -3.558 local terms energy: -718.021176 where: bonds (distance) C4'-P energy: -129.702 bonds (distance) P-C4' energy: -136.493 flat angles C4'-P-C4' energy: -159.284 flat angles P-C4'-P energy: -102.926 tors. eta vs tors. theta energy: -189.616 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2277.083675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.083675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.004124 (E_RNA) where: Base-Base interactions energy: -1584.153 where: short stacking energy: -653.914 Base-Backbone interact. energy: -3.933 local terms energy: -692.918549 where: bonds (distance) C4'-P energy: -128.579 bonds (distance) P-C4' energy: -129.835 flat angles C4'-P-C4' energy: -139.859 flat angles P-C4'-P energy: -105.986 tors. eta vs tors. theta energy: -188.660 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: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -2109.974175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.974175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.083179 (E_RNA) where: Base-Base interactions energy: -1475.081 where: short stacking energy: -612.427 Base-Backbone interact. energy: 3.799 local terms energy: -646.801497 where: bonds (distance) C4'-P energy: -128.326 bonds (distance) P-C4' energy: -128.762 flat angles C4'-P-C4' energy: -143.576 flat angles P-C4'-P energy: -83.107 tors. eta vs tors. theta energy: -163.031 Dist. restrs. and SS energy: 8.109 (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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1973.448386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.448386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.801576 (E_RNA) where: Base-Base interactions energy: -1351.087 where: short stacking energy: -540.923 Base-Backbone interact. energy: -0.890 local terms energy: -629.824654 where: bonds (distance) C4'-P energy: -125.467 bonds (distance) P-C4' energy: -117.418 flat angles C4'-P-C4' energy: -138.517 flat angles P-C4'-P energy: -114.756 tors. eta vs tors. theta energy: -133.667 Dist. restrs. and SS energy: 8.353 (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: 361 Temperature: 1.300000 Total energy: -1791.353487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.353487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.770430 (E_RNA) where: Base-Base interactions energy: -1234.153 where: short stacking energy: -477.930 Base-Backbone interact. energy: -2.317 local terms energy: -566.301049 where: bonds (distance) C4'-P energy: -125.552 bonds (distance) P-C4' energy: -121.821 flat angles C4'-P-C4' energy: -133.705 flat angles P-C4'-P energy: -85.202 tors. eta vs tors. theta energy: -100.021 Dist. restrs. and SS energy: 11.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1662.767877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.767877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.779811 (E_RNA) where: Base-Base interactions energy: -1113.167 where: short stacking energy: -420.177 Base-Backbone interact. energy: -0.336 local terms energy: -571.276982 where: bonds (distance) C4'-P energy: -127.405 bonds (distance) P-C4' energy: -117.762 flat angles C4'-P-C4' energy: -142.020 flat angles P-C4'-P energy: -72.316 tors. eta vs tors. theta energy: -111.774 Dist. restrs. and SS energy: 22.012 (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: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2796.847181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.847181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.825326 (E_RNA) where: Base-Base interactions energy: -1928.359 where: short stacking energy: -840.538 Base-Backbone interact. energy: -2.243 local terms energy: -868.222439 where: bonds (distance) C4'-P energy: -148.523 bonds (distance) P-C4' energy: -163.565 flat angles C4'-P-C4' energy: -173.336 flat angles P-C4'-P energy: -113.491 tors. eta vs tors. theta energy: -269.307 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: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2724.852632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.852632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.376428 (E_RNA) where: Base-Base interactions energy: -1884.607 where: short stacking energy: -820.625 Base-Backbone interact. energy: -1.754 local terms energy: -841.016058 where: bonds (distance) C4'-P energy: -150.905 bonds (distance) P-C4' energy: -146.526 flat angles C4'-P-C4' energy: -181.705 flat angles P-C4'-P energy: -123.091 tors. eta vs tors. theta energy: -238.789 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2658.783931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.783931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.864987 (E_RNA) where: Base-Base interactions energy: -1844.561 where: short stacking energy: -765.408 Base-Backbone interact. energy: -4.257 local terms energy: -818.047272 where: bonds (distance) C4'-P energy: -148.235 bonds (distance) P-C4' energy: -156.511 flat angles C4'-P-C4' energy: -172.372 flat angles P-C4'-P energy: -122.528 tors. eta vs tors. theta energy: -218.401 Dist. restrs. and SS energy: 8.081 (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: 362 Temperature: 1.050000 Total energy: -2509.110900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.110900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.158943 (E_RNA) where: Base-Base interactions energy: -1710.883 where: short stacking energy: -725.141 Base-Backbone interact. energy: 0.837 local terms energy: -801.113146 where: bonds (distance) C4'-P energy: -137.141 bonds (distance) P-C4' energy: -154.538 flat angles C4'-P-C4' energy: -181.241 flat angles P-C4'-P energy: -110.165 tors. eta vs tors. theta energy: -218.028 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: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2384.126188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.126188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.343160 (E_RNA) where: Base-Base interactions energy: -1655.516 where: short stacking energy: -659.674 Base-Backbone interact. energy: -4.520 local terms energy: -729.307178 where: bonds (distance) C4'-P energy: -147.288 bonds (distance) P-C4' energy: -153.202 flat angles C4'-P-C4' energy: -163.400 flat angles P-C4'-P energy: -95.869 tors. eta vs tors. theta energy: -169.547 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -2236.614680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.614680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.197858 (E_RNA) where: Base-Base interactions energy: -1545.006 where: short stacking energy: -619.784 Base-Backbone interact. energy: 7.780 local terms energy: -704.971298 where: bonds (distance) C4'-P energy: -117.979 bonds (distance) P-C4' energy: -151.105 flat angles C4'-P-C4' energy: -153.888 flat angles P-C4'-P energy: -100.011 tors. eta vs tors. theta energy: -181.989 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -2144.156856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.156856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.839638 (E_RNA) where: Base-Base interactions energy: -1455.679 where: short stacking energy: -613.619 Base-Backbone interact. energy: -2.355 local terms energy: -689.806219 where: bonds (distance) C4'-P energy: -114.127 bonds (distance) P-C4' energy: -146.052 flat angles C4'-P-C4' energy: -154.324 flat angles P-C4'-P energy: -98.346 tors. eta vs tors. theta energy: -176.957 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1917.434542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.434542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.213628 (E_RNA) where: Base-Base interactions energy: -1333.128 where: short stacking energy: -529.189 Base-Backbone interact. energy: -2.610 local terms energy: -589.475671 where: bonds (distance) C4'-P energy: -103.818 bonds (distance) P-C4' energy: -110.281 flat angles C4'-P-C4' energy: -148.116 flat angles P-C4'-P energy: -83.832 tors. eta vs tors. theta energy: -143.429 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1849.852803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.852803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.777130 (E_RNA) where: Base-Base interactions energy: -1315.532 where: short stacking energy: -518.064 Base-Backbone interact. energy: -0.918 local terms energy: -541.328053 where: bonds (distance) C4'-P energy: -108.950 bonds (distance) P-C4' energy: -125.522 flat angles C4'-P-C4' energy: -123.663 flat angles P-C4'-P energy: -55.563 tors. eta vs tors. theta energy: -127.629 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: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1649.475025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.475025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.072688 (E_RNA) where: Base-Base interactions energy: -1108.606 where: short stacking energy: -468.637 Base-Backbone interact. energy: -2.429 local terms energy: -555.037952 where: bonds (distance) C4'-P energy: -118.040 bonds (distance) P-C4' energy: -115.238 flat angles C4'-P-C4' energy: -141.311 flat angles P-C4'-P energy: -83.415 tors. eta vs tors. theta energy: -97.034 Dist. restrs. and SS energy: 16.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2789.665536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.665536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.558114 (E_RNA) where: Base-Base interactions energy: -1909.252 where: short stacking energy: -827.744 Base-Backbone interact. energy: -2.960 local terms energy: -879.345751 where: bonds (distance) C4'-P energy: -155.484 bonds (distance) P-C4' energy: -160.721 flat angles C4'-P-C4' energy: -185.756 flat angles P-C4'-P energy: -115.218 tors. eta vs tors. theta energy: -262.166 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2727.569543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.569543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.959874 (E_RNA) where: Base-Base interactions energy: -1888.829 where: short stacking energy: -790.815 Base-Backbone interact. energy: -4.532 local terms energy: -836.598626 where: bonds (distance) C4'-P energy: -163.619 bonds (distance) P-C4' energy: -144.019 flat angles C4'-P-C4' energy: -173.753 flat angles P-C4'-P energy: -119.151 tors. eta vs tors. theta energy: -236.057 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2670.401026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.401026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.729578 (E_RNA) where: Base-Base interactions energy: -1867.840 where: short stacking energy: -757.783 Base-Backbone interact. energy: 3.428 local terms energy: -813.317186 where: bonds (distance) C4'-P energy: -157.238 bonds (distance) P-C4' energy: -150.650 flat angles C4'-P-C4' energy: -170.169 flat angles P-C4'-P energy: -111.745 tors. eta vs tors. theta energy: -223.516 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2549.222263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.222263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.999977 (E_RNA) where: Base-Base interactions energy: -1755.207 where: short stacking energy: -730.962 Base-Backbone interact. energy: -4.007 local terms energy: -791.786138 where: bonds (distance) C4'-P energy: -135.766 bonds (distance) P-C4' energy: -146.508 flat angles C4'-P-C4' energy: -181.193 flat angles P-C4'-P energy: -104.302 tors. eta vs tors. theta energy: -224.018 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2383.533411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.533411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.999738 (E_RNA) where: Base-Base interactions energy: -1680.629 where: short stacking energy: -663.353 Base-Backbone interact. energy: -0.019 local terms energy: -708.351592 where: bonds (distance) C4'-P energy: -126.266 bonds (distance) P-C4' energy: -127.626 flat angles C4'-P-C4' energy: -162.397 flat angles P-C4'-P energy: -102.609 tors. eta vs tors. theta energy: -189.453 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2299.905831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.905831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.888888 (E_RNA) where: Base-Base interactions energy: -1595.255 where: short stacking energy: -658.900 Base-Backbone interact. energy: -2.528 local terms energy: -708.106175 where: bonds (distance) C4'-P energy: -127.557 bonds (distance) P-C4' energy: -125.019 flat angles C4'-P-C4' energy: -165.858 flat angles P-C4'-P energy: -93.886 tors. eta vs tors. theta energy: -195.785 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -2148.470303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.470303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.016972 (E_RNA) where: Base-Base interactions energy: -1473.376 where: short stacking energy: -631.212 Base-Backbone interact. energy: -5.374 local terms energy: -675.267194 where: bonds (distance) C4'-P energy: -125.164 bonds (distance) P-C4' energy: -125.132 flat angles C4'-P-C4' energy: -148.662 flat angles P-C4'-P energy: -98.415 tors. eta vs tors. theta energy: -177.894 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1941.408191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.408191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.794009 (E_RNA) where: Base-Base interactions energy: -1304.135 where: short stacking energy: -522.160 Base-Backbone interact. energy: -2.067 local terms energy: -643.592479 where: bonds (distance) C4'-P energy: -125.740 bonds (distance) P-C4' energy: -129.977 flat angles C4'-P-C4' energy: -146.198 flat angles P-C4'-P energy: -92.918 tors. eta vs tors. theta energy: -148.759 Dist. restrs. and SS energy: 8.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1920.412806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.412806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.377787 (E_RNA) where: Base-Base interactions energy: -1336.193 where: short stacking energy: -539.866 Base-Backbone interact. energy: -1.736 local terms energy: -594.449140 where: bonds (distance) C4'-P energy: -125.993 bonds (distance) P-C4' energy: -116.877 flat angles C4'-P-C4' energy: -133.458 flat angles P-C4'-P energy: -78.982 tors. eta vs tors. theta energy: -139.139 Dist. restrs. and SS energy: 11.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1672.114337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.114337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.732458 (E_RNA) where: Base-Base interactions energy: -1138.358 where: short stacking energy: -449.531 Base-Backbone interact. energy: 5.106 local terms energy: -555.480160 where: bonds (distance) C4'-P energy: -111.199 bonds (distance) P-C4' energy: -130.756 flat angles C4'-P-C4' energy: -110.539 flat angles P-C4'-P energy: -85.472 tors. eta vs tors. theta energy: -117.515 Dist. restrs. and SS energy: 16.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2797.537045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.537045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.657462 (E_RNA) where: Base-Base interactions energy: -1924.493 where: short stacking energy: -845.607 Base-Backbone interact. energy: -3.479 local terms energy: -871.684988 where: bonds (distance) C4'-P energy: -142.938 bonds (distance) P-C4' energy: -142.445 flat angles C4'-P-C4' energy: -191.226 flat angles P-C4'-P energy: -131.786 tors. eta vs tors. theta energy: -263.290 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2715.818079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.818079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.536237 (E_RNA) where: Base-Base interactions energy: -1854.484 where: short stacking energy: -786.363 Base-Backbone interact. energy: -5.116 local terms energy: -858.936666 where: bonds (distance) C4'-P energy: -151.518 bonds (distance) P-C4' energy: -154.292 flat angles C4'-P-C4' energy: -182.724 flat angles P-C4'-P energy: -126.391 tors. eta vs tors. theta energy: -244.011 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2686.064042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.064042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.248134 (E_RNA) where: Base-Base interactions energy: -1873.021 where: short stacking energy: -756.082 Base-Backbone interact. energy: 0.472 local terms energy: -820.699050 where: bonds (distance) C4'-P energy: -157.548 bonds (distance) P-C4' energy: -147.287 flat angles C4'-P-C4' energy: -177.678 flat angles P-C4'-P energy: -105.553 tors. eta vs tors. theta energy: -232.633 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2556.505317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.505317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.384289 (E_RNA) where: Base-Base interactions energy: -1781.938 where: short stacking energy: -737.001 Base-Backbone interact. energy: -0.002 local terms energy: -776.444581 where: bonds (distance) C4'-P energy: -139.765 bonds (distance) P-C4' energy: -162.327 flat angles C4'-P-C4' energy: -162.990 flat angles P-C4'-P energy: -99.786 tors. eta vs tors. theta energy: -211.577 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2358.464362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.464362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.074676 (E_RNA) where: Base-Base interactions energy: -1651.619 where: short stacking energy: -647.047 Base-Backbone interact. energy: -1.599 local terms energy: -710.856715 where: bonds (distance) C4'-P energy: -120.769 bonds (distance) P-C4' energy: -146.584 flat angles C4'-P-C4' energy: -163.350 flat angles P-C4'-P energy: -99.491 tors. eta vs tors. theta energy: -180.662 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2300.593488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.593488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.958343 (E_RNA) where: Base-Base interactions energy: -1577.228 where: short stacking energy: -644.490 Base-Backbone interact. energy: -1.538 local terms energy: -728.192241 where: bonds (distance) C4'-P energy: -138.763 bonds (distance) P-C4' energy: -148.102 flat angles C4'-P-C4' energy: -153.908 flat angles P-C4'-P energy: -94.658 tors. eta vs tors. theta energy: -192.761 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -2054.787284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.787284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.532046 (E_RNA) where: Base-Base interactions energy: -1418.211 where: short stacking energy: -597.896 Base-Backbone interact. energy: 6.690 local terms energy: -651.010987 where: bonds (distance) C4'-P energy: -133.278 bonds (distance) P-C4' energy: -119.369 flat angles C4'-P-C4' energy: -152.385 flat angles P-C4'-P energy: -77.599 tors. eta vs tors. theta energy: -168.379 Dist. restrs. and SS energy: 7.745 (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: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1978.405167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.405167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.794637 (E_RNA) where: Base-Base interactions energy: -1369.988 where: short stacking energy: -544.606 Base-Backbone interact. energy: 3.802 local terms energy: -621.609303 where: bonds (distance) C4'-P energy: -131.093 bonds (distance) P-C4' energy: -124.694 flat angles C4'-P-C4' energy: -144.048 flat angles P-C4'-P energy: -88.284 tors. eta vs tors. theta energy: -133.490 Dist. restrs. and SS energy: 9.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1909.743545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.743545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.257426 (E_RNA) where: Base-Base interactions energy: -1301.026 where: short stacking energy: -512.567 Base-Backbone interact. energy: 1.381 local terms energy: -617.612461 where: bonds (distance) C4'-P energy: -126.778 bonds (distance) P-C4' energy: -136.357 flat angles C4'-P-C4' energy: -146.685 flat angles P-C4'-P energy: -77.196 tors. eta vs tors. theta energy: -130.596 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1676.392077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.392077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.903736 (E_RNA) where: Base-Base interactions energy: -1148.877 where: short stacking energy: -472.706 Base-Backbone interact. energy: 6.588 local terms energy: -550.614673 where: bonds (distance) C4'-P energy: -121.642 bonds (distance) P-C4' energy: -122.903 flat angles C4'-P-C4' energy: -114.778 flat angles P-C4'-P energy: -79.571 tors. eta vs tors. theta energy: -111.721 Dist. restrs. and SS energy: 16.512 (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: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2782.226001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.226001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.407356 (E_RNA) where: Base-Base interactions energy: -1911.442 where: short stacking energy: -814.771 Base-Backbone interact. energy: -0.237 local terms energy: -872.727765 where: bonds (distance) C4'-P energy: -146.106 bonds (distance) P-C4' energy: -165.691 flat angles C4'-P-C4' energy: -182.036 flat angles P-C4'-P energy: -119.704 tors. eta vs tors. theta energy: -259.191 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: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2677.035454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.035454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.120086 (E_RNA) where: Base-Base interactions energy: -1858.765 where: short stacking energy: -791.752 Base-Backbone interact. energy: 0.507 local terms energy: -819.861630 where: bonds (distance) C4'-P energy: -138.503 bonds (distance) P-C4' energy: -148.001 flat angles C4'-P-C4' energy: -182.988 flat angles P-C4'-P energy: -117.592 tors. eta vs tors. theta energy: -232.777 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2637.805706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.805706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.939823 (E_RNA) where: Base-Base interactions energy: -1844.381 where: short stacking energy: -765.461 Base-Backbone interact. energy: -3.520 local terms energy: -799.038824 where: bonds (distance) C4'-P energy: -142.430 bonds (distance) P-C4' energy: -144.404 flat angles C4'-P-C4' energy: -180.036 flat angles P-C4'-P energy: -113.716 tors. eta vs tors. theta energy: -218.453 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2529.758884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.758884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.651220 (E_RNA) where: Base-Base interactions energy: -1736.871 where: short stacking energy: -719.556 Base-Backbone interact. energy: -0.542 local terms energy: -795.238111 where: bonds (distance) C4'-P energy: -131.524 bonds (distance) P-C4' energy: -145.237 flat angles C4'-P-C4' energy: -182.371 flat angles P-C4'-P energy: -112.386 tors. eta vs tors. theta energy: -223.721 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2337.090150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.090150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.929027 (E_RNA) where: Base-Base interactions energy: -1622.792 where: short stacking energy: -630.226 Base-Backbone interact. energy: -0.689 local terms energy: -718.447960 where: bonds (distance) C4'-P energy: -147.167 bonds (distance) P-C4' energy: -139.742 flat angles C4'-P-C4' energy: -149.279 flat angles P-C4'-P energy: -111.518 tors. eta vs tors. theta energy: -170.742 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: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -2279.891002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.891002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.524248 (E_RNA) where: Base-Base interactions energy: -1559.540 where: short stacking energy: -646.416 Base-Backbone interact. energy: -0.396 local terms energy: -727.587836 where: bonds (distance) C4'-P energy: -132.498 bonds (distance) P-C4' energy: -138.764 flat angles C4'-P-C4' energy: -156.291 flat angles P-C4'-P energy: -111.422 tors. eta vs tors. theta energy: -188.613 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -2096.730946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.730946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.450087 (E_RNA) where: Base-Base interactions energy: -1429.184 where: short stacking energy: -574.370 Base-Backbone interact. energy: 13.438 local terms energy: -686.703681 where: bonds (distance) C4'-P energy: -141.145 bonds (distance) P-C4' energy: -128.113 flat angles C4'-P-C4' energy: -149.100 flat angles P-C4'-P energy: -100.071 tors. eta vs tors. theta energy: -168.275 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1975.388222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.388222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.107355 (E_RNA) where: Base-Base interactions energy: -1339.788 where: short stacking energy: -539.639 Base-Backbone interact. energy: -1.458 local terms energy: -641.861635 where: bonds (distance) C4'-P energy: -133.794 bonds (distance) P-C4' energy: -122.122 flat angles C4'-P-C4' energy: -137.002 flat angles P-C4'-P energy: -96.659 tors. eta vs tors. theta energy: -152.284 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1956.353378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.353378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.531083 (E_RNA) where: Base-Base interactions energy: -1325.230 where: short stacking energy: -548.232 Base-Backbone interact. energy: -5.464 local terms energy: -631.837588 where: bonds (distance) C4'-P energy: -138.622 bonds (distance) P-C4' energy: -129.784 flat angles C4'-P-C4' energy: -155.182 flat angles P-C4'-P energy: -65.524 tors. eta vs tors. theta energy: -142.726 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: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1658.790022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.790022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.567379 (E_RNA) where: Base-Base interactions energy: -1119.789 where: short stacking energy: -464.769 Base-Backbone interact. energy: -3.143 local terms energy: -557.636029 where: bonds (distance) C4'-P energy: -123.652 bonds (distance) P-C4' energy: -126.371 flat angles C4'-P-C4' energy: -126.317 flat angles P-C4'-P energy: -73.982 tors. eta vs tors. theta energy: -107.315 Dist. restrs. and SS energy: 21.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2759.939225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.939225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.889630 (E_RNA) where: Base-Base interactions energy: -1897.123 where: short stacking energy: -791.008 Base-Backbone interact. energy: -1.620 local terms energy: -862.146530 where: bonds (distance) C4'-P energy: -145.904 bonds (distance) P-C4' energy: -159.798 flat angles C4'-P-C4' energy: -188.761 flat angles P-C4'-P energy: -124.050 tors. eta vs tors. theta energy: -243.635 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2679.181057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.181057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.501635 (E_RNA) where: Base-Base interactions energy: -1827.224 where: short stacking energy: -758.750 Base-Backbone interact. energy: 1.684 local terms energy: -857.961299 where: bonds (distance) C4'-P energy: -157.579 bonds (distance) P-C4' energy: -170.477 flat angles C4'-P-C4' energy: -166.695 flat angles P-C4'-P energy: -118.886 tors. eta vs tors. theta energy: -244.325 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2633.425694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.425694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.549743 (E_RNA) where: Base-Base interactions energy: -1833.127 where: short stacking energy: -727.940 Base-Backbone interact. energy: -4.514 local terms energy: -805.908102 where: bonds (distance) C4'-P energy: -148.057 bonds (distance) P-C4' energy: -152.474 flat angles C4'-P-C4' energy: -163.489 flat angles P-C4'-P energy: -115.728 tors. eta vs tors. theta energy: -226.161 Dist. restrs. and SS energy: 10.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2528.197354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.197354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.315537 (E_RNA) where: Base-Base interactions energy: -1760.169 where: short stacking energy: -745.761 Base-Backbone interact. energy: -2.715 local terms energy: -767.431185 where: bonds (distance) C4'-P energy: -123.181 bonds (distance) P-C4' energy: -135.000 flat angles C4'-P-C4' energy: -172.926 flat angles P-C4'-P energy: -109.717 tors. eta vs tors. theta energy: -226.607 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: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2349.494552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.494552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.309656 (E_RNA) where: Base-Base interactions energy: -1648.945 where: short stacking energy: -650.578 Base-Backbone interact. energy: 0.729 local terms energy: -709.093104 where: bonds (distance) C4'-P energy: -132.502 bonds (distance) P-C4' energy: -138.585 flat angles C4'-P-C4' energy: -152.501 flat angles P-C4'-P energy: -106.544 tors. eta vs tors. theta energy: -178.961 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -2297.956137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.956137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.904694 (E_RNA) where: Base-Base interactions energy: -1570.297 where: short stacking energy: -650.693 Base-Backbone interact. energy: -0.736 local terms energy: -730.871708 where: bonds (distance) C4'-P energy: -141.197 bonds (distance) P-C4' energy: -146.152 flat angles C4'-P-C4' energy: -148.619 flat angles P-C4'-P energy: -92.439 tors. eta vs tors. theta energy: -202.464 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2105.756996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.756996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.067494 (E_RNA) where: Base-Base interactions energy: -1448.719 where: short stacking energy: -588.668 Base-Backbone interact. energy: -2.254 local terms energy: -667.094858 where: bonds (distance) C4'-P energy: -117.744 bonds (distance) P-C4' energy: -139.245 flat angles C4'-P-C4' energy: -151.910 flat angles P-C4'-P energy: -84.310 tors. eta vs tors. theta energy: -173.886 Dist. restrs. and SS energy: 12.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1925.461109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.461109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.340508 (E_RNA) where: Base-Base interactions energy: -1306.537 where: short stacking energy: -539.161 Base-Backbone interact. energy: 7.405 local terms energy: -632.208363 where: bonds (distance) C4'-P energy: -128.415 bonds (distance) P-C4' energy: -135.744 flat angles C4'-P-C4' energy: -153.104 flat angles P-C4'-P energy: -79.295 tors. eta vs tors. theta energy: -135.650 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1894.111196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.111196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.368331 (E_RNA) where: Base-Base interactions energy: -1308.753 where: short stacking energy: -536.586 Base-Backbone interact. energy: -2.988 local terms energy: -596.627597 where: bonds (distance) C4'-P energy: -136.321 bonds (distance) P-C4' energy: -118.649 flat angles C4'-P-C4' energy: -126.263 flat angles P-C4'-P energy: -80.757 tors. eta vs tors. theta energy: -134.637 Dist. restrs. and SS energy: 14.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1676.139401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.139401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.349781 (E_RNA) where: Base-Base interactions energy: -1162.937 where: short stacking energy: -466.378 Base-Backbone interact. energy: -2.666 local terms energy: -521.747565 where: bonds (distance) C4'-P energy: -82.606 bonds (distance) P-C4' energy: -122.771 flat angles C4'-P-C4' energy: -121.695 flat angles P-C4'-P energy: -81.980 tors. eta vs tors. theta energy: -112.695 Dist. restrs. and SS energy: 11.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2765.316170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.316170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.238515 (E_RNA) where: Base-Base interactions energy: -1919.098 where: short stacking energy: -802.614 Base-Backbone interact. energy: -0.875 local terms energy: -847.265680 where: bonds (distance) C4'-P energy: -166.872 bonds (distance) P-C4' energy: -159.932 flat angles C4'-P-C4' energy: -159.589 flat angles P-C4'-P energy: -114.691 tors. eta vs tors. theta energy: -246.182 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: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2720.292343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.292343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.192057 (E_RNA) where: Base-Base interactions energy: -1877.194 where: short stacking energy: -812.999 Base-Backbone interact. energy: -0.992 local terms energy: -846.005270 where: bonds (distance) C4'-P energy: -171.764 bonds (distance) P-C4' energy: -139.550 flat angles C4'-P-C4' energy: -180.219 flat angles P-C4'-P energy: -112.751 tors. eta vs tors. theta energy: -241.720 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2643.933142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.933142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.812182 (E_RNA) where: Base-Base interactions energy: -1832.051 where: short stacking energy: -741.124 Base-Backbone interact. energy: -0.062 local terms energy: -823.699671 where: bonds (distance) C4'-P energy: -148.703 bonds (distance) P-C4' energy: -167.030 flat angles C4'-P-C4' energy: -160.496 flat angles P-C4'-P energy: -114.338 tors. eta vs tors. theta energy: -233.133 Dist. restrs. and SS energy: 11.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2563.231988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.231988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.094552 (E_RNA) where: Base-Base interactions energy: -1771.127 where: short stacking energy: -761.744 Base-Backbone interact. energy: -0.036 local terms energy: -794.931743 where: bonds (distance) C4'-P energy: -145.707 bonds (distance) P-C4' energy: -148.877 flat angles C4'-P-C4' energy: -167.451 flat angles P-C4'-P energy: -101.874 tors. eta vs tors. theta energy: -231.023 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2373.482325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.482325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.366003 (E_RNA) where: Base-Base interactions energy: -1682.539 where: short stacking energy: -681.281 Base-Backbone interact. energy: -0.186 local terms energy: -697.641474 where: bonds (distance) C4'-P energy: -114.022 bonds (distance) P-C4' energy: -140.692 flat angles C4'-P-C4' energy: -152.681 flat angles P-C4'-P energy: -104.560 tors. eta vs tors. theta energy: -185.687 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2265.696045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.696045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.816421 (E_RNA) where: Base-Base interactions energy: -1562.541 where: short stacking energy: -632.042 Base-Backbone interact. energy: -1.946 local terms energy: -708.329981 where: bonds (distance) C4'-P energy: -117.340 bonds (distance) P-C4' energy: -142.072 flat angles C4'-P-C4' energy: -153.132 flat angles P-C4'-P energy: -98.591 tors. eta vs tors. theta energy: -197.195 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2127.798080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.798080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.758603 (E_RNA) where: Base-Base interactions energy: -1460.237 where: short stacking energy: -615.350 Base-Backbone interact. energy: -2.048 local terms energy: -677.474211 where: bonds (distance) C4'-P energy: -117.449 bonds (distance) P-C4' energy: -139.315 flat angles C4'-P-C4' energy: -156.195 flat angles P-C4'-P energy: -90.250 tors. eta vs tors. theta energy: -174.265 Dist. restrs. and SS energy: 11.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1948.658025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.658025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.172754 (E_RNA) where: Base-Base interactions energy: -1329.624 where: short stacking energy: -561.240 Base-Backbone interact. energy: -4.496 local terms energy: -622.052531 where: bonds (distance) C4'-P energy: -121.573 bonds (distance) P-C4' energy: -124.438 flat angles C4'-P-C4' energy: -149.080 flat angles P-C4'-P energy: -89.229 tors. eta vs tors. theta energy: -137.733 Dist. restrs. and SS energy: 7.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1875.116276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.116276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.145568 (E_RNA) where: Base-Base interactions energy: -1293.507 where: short stacking energy: -539.303 Base-Backbone interact. energy: 0.021 local terms energy: -589.659175 where: bonds (distance) C4'-P energy: -105.397 bonds (distance) P-C4' energy: -129.003 flat angles C4'-P-C4' energy: -130.779 flat angles P-C4'-P energy: -86.421 tors. eta vs tors. theta energy: -138.060 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1737.557755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.557755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.807163 (E_RNA) where: Base-Base interactions energy: -1189.829 where: short stacking energy: -474.624 Base-Backbone interact. energy: 8.952 local terms energy: -569.930057 where: bonds (distance) C4'-P energy: -117.063 bonds (distance) P-C4' energy: -124.562 flat angles C4'-P-C4' energy: -129.187 flat angles P-C4'-P energy: -79.228 tors. eta vs tors. theta energy: -119.889 Dist. restrs. and SS energy: 13.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2806.030529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.030529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.120068 (E_RNA) where: Base-Base interactions energy: -1947.170 where: short stacking energy: -828.734 Base-Backbone interact. energy: -2.454 local terms energy: -858.495428 where: bonds (distance) C4'-P energy: -152.502 bonds (distance) P-C4' energy: -152.881 flat angles C4'-P-C4' energy: -176.368 flat angles P-C4'-P energy: -122.163 tors. eta vs tors. theta energy: -254.581 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: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2701.157444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.157444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.813506 (E_RNA) where: Base-Base interactions energy: -1850.500 where: short stacking energy: -786.538 Base-Backbone interact. energy: -5.121 local terms energy: -848.191931 where: bonds (distance) C4'-P energy: -154.281 bonds (distance) P-C4' energy: -143.787 flat angles C4'-P-C4' energy: -185.022 flat angles P-C4'-P energy: -129.372 tors. eta vs tors. theta energy: -235.730 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2632.339070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.339070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.262238 (E_RNA) where: Base-Base interactions energy: -1834.399 where: short stacking energy: -738.298 Base-Backbone interact. energy: -4.741 local terms energy: -803.121859 where: bonds (distance) C4'-P energy: -152.921 bonds (distance) P-C4' energy: -135.454 flat angles C4'-P-C4' energy: -163.889 flat angles P-C4'-P energy: -122.779 tors. eta vs tors. theta energy: -228.078 Dist. restrs. and SS energy: 9.923 (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: 368 Temperature: 1.050000 Total energy: -2481.193651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.193651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.838908 (E_RNA) where: Base-Base interactions energy: -1710.061 where: short stacking energy: -723.966 Base-Backbone interact. energy: -1.917 local terms energy: -770.860253 where: bonds (distance) C4'-P energy: -154.751 bonds (distance) P-C4' energy: -142.732 flat angles C4'-P-C4' energy: -157.023 flat angles P-C4'-P energy: -106.804 tors. eta vs tors. theta energy: -209.551 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2368.866193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.866193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.184957 (E_RNA) where: Base-Base interactions energy: -1692.176 where: short stacking energy: -683.873 Base-Backbone interact. energy: 2.870 local terms energy: -683.879107 where: bonds (distance) C4'-P energy: -120.852 bonds (distance) P-C4' energy: -126.990 flat angles C4'-P-C4' energy: -161.161 flat angles P-C4'-P energy: -88.301 tors. eta vs tors. theta energy: -186.576 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: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -2228.802548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.802548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.465276 (E_RNA) where: Base-Base interactions energy: -1546.946 where: short stacking energy: -647.754 Base-Backbone interact. energy: -3.097 local terms energy: -683.422403 where: bonds (distance) C4'-P energy: -122.955 bonds (distance) P-C4' energy: -121.511 flat angles C4'-P-C4' energy: -156.428 flat angles P-C4'-P energy: -83.130 tors. eta vs tors. theta energy: -199.398 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -2168.446686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.446686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.846867 (E_RNA) where: Base-Base interactions energy: -1500.263 where: short stacking energy: -641.975 Base-Backbone interact. energy: 2.534 local terms energy: -680.117619 where: bonds (distance) C4'-P energy: -129.709 bonds (distance) P-C4' energy: -118.100 flat angles C4'-P-C4' energy: -138.432 flat angles P-C4'-P energy: -101.258 tors. eta vs tors. theta energy: -192.619 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1958.329225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.329225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.204174 (E_RNA) where: Base-Base interactions energy: -1315.231 where: short stacking energy: -532.912 Base-Backbone interact. energy: 1.932 local terms energy: -649.904432 where: bonds (distance) C4'-P energy: -126.500 bonds (distance) P-C4' energy: -132.769 flat angles C4'-P-C4' energy: -149.876 flat angles P-C4'-P energy: -93.356 tors. eta vs tors. theta energy: -147.404 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1867.385835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.385835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.233159 (E_RNA) where: Base-Base interactions energy: -1274.512 where: short stacking energy: -526.124 Base-Backbone interact. energy: 2.944 local terms energy: -605.664612 where: bonds (distance) C4'-P energy: -120.675 bonds (distance) P-C4' energy: -134.663 flat angles C4'-P-C4' energy: -136.646 flat angles P-C4'-P energy: -70.744 tors. eta vs tors. theta energy: -142.936 Dist. restrs. and SS energy: 9.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1691.917173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.917173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.186668 (E_RNA) where: Base-Base interactions energy: -1162.222 where: short stacking energy: -486.929 Base-Backbone interact. energy: 3.133 local terms energy: -545.098064 where: bonds (distance) C4'-P energy: -123.536 bonds (distance) P-C4' energy: -125.535 flat angles C4'-P-C4' energy: -113.968 flat angles P-C4'-P energy: -73.355 tors. eta vs tors. theta energy: -108.704 Dist. restrs. and SS energy: 12.269 (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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2738.916125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.916125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.161486 (E_RNA) where: Base-Base interactions energy: -1882.399 where: short stacking energy: -807.194 Base-Backbone interact. energy: -2.900 local terms energy: -854.862202 where: bonds (distance) C4'-P energy: -147.819 bonds (distance) P-C4' energy: -155.317 flat angles C4'-P-C4' energy: -187.840 flat angles P-C4'-P energy: -112.100 tors. eta vs tors. theta energy: -251.786 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: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2719.796602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.796602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.672245 (E_RNA) where: Base-Base interactions energy: -1868.238 where: short stacking energy: -772.840 Base-Backbone interact. energy: -3.959 local terms energy: -850.475619 where: bonds (distance) C4'-P energy: -162.295 bonds (distance) P-C4' energy: -157.990 flat angles C4'-P-C4' energy: -175.007 flat angles P-C4'-P energy: -123.526 tors. eta vs tors. theta energy: -231.657 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2598.790598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.790598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.548831 (E_RNA) where: Base-Base interactions energy: -1824.694 where: short stacking energy: -736.450 Base-Backbone interact. energy: -9.247 local terms energy: -777.607753 where: bonds (distance) C4'-P energy: -129.368 bonds (distance) P-C4' energy: -135.187 flat angles C4'-P-C4' energy: -175.858 flat angles P-C4'-P energy: -117.755 tors. eta vs tors. theta energy: -219.440 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2491.025985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.025985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.321099 (E_RNA) where: Base-Base interactions energy: -1692.230 where: short stacking energy: -710.838 Base-Backbone interact. energy: 2.648 local terms energy: -803.738718 where: bonds (distance) C4'-P energy: -152.698 bonds (distance) P-C4' energy: -147.898 flat angles C4'-P-C4' energy: -169.793 flat angles P-C4'-P energy: -117.442 tors. eta vs tors. theta energy: -215.908 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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2364.913417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.913417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.793204 (E_RNA) where: Base-Base interactions energy: -1651.074 where: short stacking energy: -641.233 Base-Backbone interact. energy: -2.180 local terms energy: -716.539665 where: bonds (distance) C4'-P energy: -132.351 bonds (distance) P-C4' energy: -144.941 flat angles C4'-P-C4' energy: -150.528 flat angles P-C4'-P energy: -97.536 tors. eta vs tors. theta energy: -191.184 Dist. restrs. and SS energy: 4.880 (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: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2191.406515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.406515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.275683 (E_RNA) where: Base-Base interactions energy: -1513.069 where: short stacking energy: -622.979 Base-Backbone interact. energy: 1.267 local terms energy: -691.473205 where: bonds (distance) C4'-P energy: -133.787 bonds (distance) P-C4' energy: -133.460 flat angles C4'-P-C4' energy: -144.811 flat angles P-C4'-P energy: -83.622 tors. eta vs tors. theta energy: -195.793 Dist. restrs. and SS energy: 11.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -2138.972788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.972788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.173480 (E_RNA) where: Base-Base interactions energy: -1490.965 where: short stacking energy: -610.665 Base-Backbone interact. energy: -2.009 local terms energy: -651.199316 where: bonds (distance) C4'-P energy: -129.831 bonds (distance) P-C4' energy: -133.899 flat angles C4'-P-C4' energy: -133.534 flat angles P-C4'-P energy: -78.041 tors. eta vs tors. theta energy: -175.895 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: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1987.932494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.932494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.712124 (E_RNA) where: Base-Base interactions energy: -1357.237 where: short stacking energy: -541.960 Base-Backbone interact. energy: -0.385 local terms energy: -640.090342 where: bonds (distance) C4'-P energy: -119.073 bonds (distance) P-C4' energy: -127.209 flat angles C4'-P-C4' energy: -162.943 flat angles P-C4'-P energy: -85.800 tors. eta vs tors. theta energy: -145.065 Dist. restrs. and SS energy: 9.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1889.924851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.924851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.397880 (E_RNA) where: Base-Base interactions energy: -1304.270 where: short stacking energy: -521.467 Base-Backbone interact. energy: 0.738 local terms energy: -590.865524 where: bonds (distance) C4'-P energy: -108.346 bonds (distance) P-C4' energy: -133.608 flat angles C4'-P-C4' energy: -131.321 flat angles P-C4'-P energy: -86.586 tors. eta vs tors. theta energy: -131.004 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1729.920151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.920151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.961605 (E_RNA) where: Base-Base interactions energy: -1161.014 where: short stacking energy: -492.097 Base-Backbone interact. energy: 2.408 local terms energy: -593.355667 where: bonds (distance) C4'-P energy: -103.313 bonds (distance) P-C4' energy: -129.204 flat angles C4'-P-C4' energy: -136.172 flat angles P-C4'-P energy: -77.524 tors. eta vs tors. theta energy: -147.144 Dist. restrs. and SS energy: 22.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2814.816241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.816241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.013296 (E_RNA) where: Base-Base interactions energy: -1945.915 where: short stacking energy: -816.648 Base-Backbone interact. energy: -0.514 local terms energy: -870.583798 where: bonds (distance) C4'-P energy: -165.308 bonds (distance) P-C4' energy: -154.517 flat angles C4'-P-C4' energy: -178.100 flat angles P-C4'-P energy: -127.593 tors. eta vs tors. theta energy: -245.066 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: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2701.518202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.518202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.243584 (E_RNA) where: Base-Base interactions energy: -1837.125 where: short stacking energy: -786.516 Base-Backbone interact. energy: -1.648 local terms energy: -864.470784 where: bonds (distance) C4'-P energy: -142.185 bonds (distance) P-C4' energy: -161.306 flat angles C4'-P-C4' energy: -175.479 flat angles P-C4'-P energy: -126.810 tors. eta vs tors. theta energy: -258.690 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: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2631.087371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.087371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.087414 (E_RNA) where: Base-Base interactions energy: -1843.743 where: short stacking energy: -749.342 Base-Backbone interact. energy: -0.425 local terms energy: -796.919709 where: bonds (distance) C4'-P energy: -141.626 bonds (distance) P-C4' energy: -159.435 flat angles C4'-P-C4' energy: -172.341 flat angles P-C4'-P energy: -105.070 tors. eta vs tors. theta energy: -218.448 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2466.476193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.476193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.500930 (E_RNA) where: Base-Base interactions energy: -1694.657 where: short stacking energy: -727.646 Base-Backbone interact. energy: -1.775 local terms energy: -772.068762 where: bonds (distance) C4'-P energy: -145.052 bonds (distance) P-C4' energy: -141.695 flat angles C4'-P-C4' energy: -170.759 flat angles P-C4'-P energy: -94.097 tors. eta vs tors. theta energy: -220.465 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -2441.010954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.010954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.694103 (E_RNA) where: Base-Base interactions energy: -1710.683 where: short stacking energy: -686.502 Base-Backbone interact. energy: -1.016 local terms energy: -734.995763 where: bonds (distance) C4'-P energy: -125.499 bonds (distance) P-C4' energy: -143.148 flat angles C4'-P-C4' energy: -168.000 flat angles P-C4'-P energy: -101.945 tors. eta vs tors. theta energy: -196.404 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2209.628804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.628804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.842246 (E_RNA) where: Base-Base interactions energy: -1553.881 where: short stacking energy: -633.860 Base-Backbone interact. energy: 1.707 local terms energy: -660.668128 where: bonds (distance) C4'-P energy: -123.028 bonds (distance) P-C4' energy: -142.726 flat angles C4'-P-C4' energy: -145.416 flat angles P-C4'-P energy: -76.271 tors. eta vs tors. theta energy: -173.227 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2164.900037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.900037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.072414 (E_RNA) where: Base-Base interactions energy: -1481.504 where: short stacking energy: -609.781 Base-Backbone interact. energy: -1.223 local terms energy: -687.345497 where: bonds (distance) C4'-P energy: -137.969 bonds (distance) P-C4' energy: -133.559 flat angles C4'-P-C4' energy: -146.846 flat angles P-C4'-P energy: -95.865 tors. eta vs tors. theta energy: -173.106 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -2043.547290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.547290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.174897 (E_RNA) where: Base-Base interactions energy: -1416.231 where: short stacking energy: -566.609 Base-Backbone interact. energy: -2.046 local terms energy: -637.898204 where: bonds (distance) C4'-P energy: -131.533 bonds (distance) P-C4' energy: -137.784 flat angles C4'-P-C4' energy: -137.894 flat angles P-C4'-P energy: -82.820 tors. eta vs tors. theta energy: -147.867 Dist. restrs. and SS energy: 12.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1844.750296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.750296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.562295 (E_RNA) where: Base-Base interactions energy: -1274.557 where: short stacking energy: -497.577 Base-Backbone interact. energy: 1.270 local terms energy: -586.275041 where: bonds (distance) C4'-P energy: -135.694 bonds (distance) P-C4' energy: -106.441 flat angles C4'-P-C4' energy: -147.165 flat angles P-C4'-P energy: -76.199 tors. eta vs tors. theta energy: -120.777 Dist. restrs. and SS energy: 14.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1686.897826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.897826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.734514 (E_RNA) where: Base-Base interactions energy: -1165.943 where: short stacking energy: -465.026 Base-Backbone interact. energy: 0.066 local terms energy: -540.858133 where: bonds (distance) C4'-P energy: -131.363 bonds (distance) P-C4' energy: -111.930 flat angles C4'-P-C4' energy: -130.409 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -113.004 Dist. restrs. and SS energy: 19.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2788.382985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.382985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.775899 (E_RNA) where: Base-Base interactions energy: -1909.384 where: short stacking energy: -803.426 Base-Backbone interact. energy: -3.691 local terms energy: -877.700609 where: bonds (distance) C4'-P energy: -153.429 bonds (distance) P-C4' energy: -160.601 flat angles C4'-P-C4' energy: -186.639 flat angles P-C4'-P energy: -133.325 tors. eta vs tors. theta energy: -243.706 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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2703.310786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.310786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.421375 (E_RNA) where: Base-Base interactions energy: -1923.315 where: short stacking energy: -786.574 Base-Backbone interact. energy: -3.483 local terms energy: -785.623358 where: bonds (distance) C4'-P energy: -129.342 bonds (distance) P-C4' energy: -145.365 flat angles C4'-P-C4' energy: -169.871 flat angles P-C4'-P energy: -118.230 tors. eta vs tors. theta energy: -222.816 Dist. restrs. and SS energy: 9.111 (S_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: 371 Temperature: 1.000000 Total energy: -2653.852058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.852058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.905262 (E_RNA) where: Base-Base interactions energy: -1818.564 where: short stacking energy: -771.802 Base-Backbone interact. energy: 2.716 local terms energy: -841.057338 where: bonds (distance) C4'-P energy: -135.168 bonds (distance) P-C4' energy: -150.937 flat angles C4'-P-C4' energy: -183.003 flat angles P-C4'-P energy: -125.790 tors. eta vs tors. theta energy: -246.158 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2478.342955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.342955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.197091 (E_RNA) where: Base-Base interactions energy: -1725.514 where: short stacking energy: -684.446 Base-Backbone interact. energy: -1.812 local terms energy: -755.871751 where: bonds (distance) C4'-P energy: -140.724 bonds (distance) P-C4' energy: -154.360 flat angles C4'-P-C4' energy: -164.832 flat angles P-C4'-P energy: -103.324 tors. eta vs tors. theta energy: -192.633 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2383.321805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.321805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.139043 (E_RNA) where: Base-Base interactions energy: -1638.507 where: short stacking energy: -675.713 Base-Backbone interact. energy: -1.211 local terms energy: -746.420657 where: bonds (distance) C4'-P energy: -154.976 bonds (distance) P-C4' energy: -136.835 flat angles C4'-P-C4' energy: -162.142 flat angles P-C4'-P energy: -102.345 tors. eta vs tors. theta energy: -190.123 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2200.824907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.824907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.597005 (E_RNA) where: Base-Base interactions energy: -1512.140 where: short stacking energy: -623.175 Base-Backbone interact. energy: -1.021 local terms energy: -697.436221 where: bonds (distance) C4'-P energy: -126.611 bonds (distance) P-C4' energy: -147.589 flat angles C4'-P-C4' energy: -147.578 flat angles P-C4'-P energy: -92.228 tors. eta vs tors. theta energy: -183.430 Dist. restrs. and SS energy: 9.772 (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: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -2129.920353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.920353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.749723 (E_RNA) where: Base-Base interactions energy: -1469.270 where: short stacking energy: -590.124 Base-Backbone interact. energy: -2.363 local terms energy: -665.117086 where: bonds (distance) C4'-P energy: -121.460 bonds (distance) P-C4' energy: -140.528 flat angles C4'-P-C4' energy: -149.185 flat angles P-C4'-P energy: -90.830 tors. eta vs tors. theta energy: -163.114 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1998.413851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.413851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.916630 (E_RNA) where: Base-Base interactions energy: -1395.547 where: short stacking energy: -585.689 Base-Backbone interact. energy: 7.413 local terms energy: -616.781936 where: bonds (distance) C4'-P energy: -135.823 bonds (distance) P-C4' energy: -116.641 flat angles C4'-P-C4' energy: -132.816 flat angles P-C4'-P energy: -67.859 tors. eta vs tors. theta energy: -163.644 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1837.721013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.721013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.563042 (E_RNA) where: Base-Base interactions energy: -1254.318 where: short stacking energy: -483.695 Base-Backbone interact. energy: 0.050 local terms energy: -592.295227 where: bonds (distance) C4'-P energy: -131.000 bonds (distance) P-C4' energy: -110.655 flat angles C4'-P-C4' energy: -140.013 flat angles P-C4'-P energy: -84.419 tors. eta vs tors. theta energy: -126.209 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1673.016632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.016632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.566120 (E_RNA) where: Base-Base interactions energy: -1158.456 where: short stacking energy: -467.292 Base-Backbone interact. energy: -0.268 local terms energy: -540.842101 where: bonds (distance) C4'-P energy: -127.041 bonds (distance) P-C4' energy: -119.241 flat angles C4'-P-C4' energy: -122.213 flat angles P-C4'-P energy: -68.221 tors. eta vs tors. theta energy: -104.127 Dist. restrs. and SS energy: 26.549 (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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2818.383622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.383622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.749308 (E_RNA) where: Base-Base interactions energy: -1941.377 where: short stacking energy: -824.586 Base-Backbone interact. energy: -0.996 local terms energy: -877.376008 where: bonds (distance) C4'-P energy: -159.465 bonds (distance) P-C4' energy: -164.242 flat angles C4'-P-C4' energy: -183.815 flat angles P-C4'-P energy: -119.076 tors. eta vs tors. theta energy: -250.778 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2713.603409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.603409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.849935 (E_RNA) where: Base-Base interactions energy: -1905.741 where: short stacking energy: -783.398 Base-Backbone interact. energy: -8.421 local terms energy: -808.688787 where: bonds (distance) C4'-P energy: -143.346 bonds (distance) P-C4' energy: -153.393 flat angles C4'-P-C4' energy: -165.055 flat angles P-C4'-P energy: -113.590 tors. eta vs tors. theta energy: -233.305 Dist. restrs. and SS energy: 9.247 (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: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2637.096195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.096195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.720189 (E_RNA) where: Base-Base interactions energy: -1820.181 where: short stacking energy: -772.362 Base-Backbone interact. energy: -3.151 local terms energy: -815.387573 where: bonds (distance) C4'-P energy: -146.775 bonds (distance) P-C4' energy: -157.939 flat angles C4'-P-C4' energy: -157.781 flat angles P-C4'-P energy: -112.964 tors. eta vs tors. theta energy: -239.928 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2448.895554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.895554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.510681 (E_RNA) where: Base-Base interactions energy: -1721.879 where: short stacking energy: -690.468 Base-Backbone interact. energy: -2.221 local terms energy: -729.411165 where: bonds (distance) C4'-P energy: -129.540 bonds (distance) P-C4' energy: -138.251 flat angles C4'-P-C4' energy: -171.028 flat angles P-C4'-P energy: -97.980 tors. eta vs tors. theta energy: -192.612 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2379.708692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.708692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.274448 (E_RNA) where: Base-Base interactions energy: -1642.866 where: short stacking energy: -734.882 Base-Backbone interact. energy: 0.395 local terms energy: -738.803264 where: bonds (distance) C4'-P energy: -119.387 bonds (distance) P-C4' energy: -143.885 flat angles C4'-P-C4' energy: -167.594 flat angles P-C4'-P energy: -89.080 tors. eta vs tors. theta energy: -218.857 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: 8 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -2188.921800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.921800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.835774 (E_RNA) where: Base-Base interactions energy: -1518.348 where: short stacking energy: -635.132 Base-Backbone interact. energy: -2.359 local terms energy: -677.128566 where: bonds (distance) C4'-P energy: -135.475 bonds (distance) P-C4' energy: -134.238 flat angles C4'-P-C4' energy: -147.364 flat angles P-C4'-P energy: -89.843 tors. eta vs tors. theta energy: -170.208 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -2130.269244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.269244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.226554 (E_RNA) where: Base-Base interactions energy: -1479.263 where: short stacking energy: -605.135 Base-Backbone interact. energy: -4.539 local terms energy: -653.424681 where: bonds (distance) C4'-P energy: -122.254 bonds (distance) P-C4' energy: -133.752 flat angles C4'-P-C4' energy: -137.201 flat angles P-C4'-P energy: -80.901 tors. eta vs tors. theta energy: -179.318 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1978.628332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.628332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.978027 (E_RNA) where: Base-Base interactions energy: -1329.362 where: short stacking energy: -556.937 Base-Backbone interact. energy: 1.711 local terms energy: -658.327264 where: bonds (distance) C4'-P energy: -138.035 bonds (distance) P-C4' energy: -128.572 flat angles C4'-P-C4' energy: -141.203 flat angles P-C4'-P energy: -80.880 tors. eta vs tors. theta energy: -169.637 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1886.434449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.434449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.111006 (E_RNA) where: Base-Base interactions energy: -1297.280 where: short stacking energy: -508.939 Base-Backbone interact. energy: 0.179 local terms energy: -605.009726 where: bonds (distance) C4'-P energy: -132.591 bonds (distance) P-C4' energy: -117.612 flat angles C4'-P-C4' energy: -146.274 flat angles P-C4'-P energy: -81.386 tors. eta vs tors. theta energy: -127.147 Dist. restrs. and SS energy: 15.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1705.660466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.660466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.134103 (E_RNA) where: Base-Base interactions energy: -1151.065 where: short stacking energy: -472.003 Base-Backbone interact. energy: 6.917 local terms energy: -576.985761 where: bonds (distance) C4'-P energy: -128.289 bonds (distance) P-C4' energy: -127.681 flat angles C4'-P-C4' energy: -127.564 flat angles P-C4'-P energy: -74.270 tors. eta vs tors. theta energy: -119.181 Dist. restrs. and SS energy: 15.474 (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: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2803.317859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.317859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.687946 (E_RNA) where: Base-Base interactions energy: -1918.434 where: short stacking energy: -803.984 Base-Backbone interact. energy: -2.698 local terms energy: -883.555716 where: bonds (distance) C4'-P energy: -159.705 bonds (distance) P-C4' energy: -158.038 flat angles C4'-P-C4' energy: -184.230 flat angles P-C4'-P energy: -123.485 tors. eta vs tors. theta energy: -258.098 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2684.448489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.448489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.796470 (E_RNA) where: Base-Base interactions energy: -1881.496 where: short stacking energy: -772.271 Base-Backbone interact. energy: -2.470 local terms energy: -810.831068 where: bonds (distance) C4'-P energy: -133.068 bonds (distance) P-C4' energy: -152.392 flat angles C4'-P-C4' energy: -178.015 flat angles P-C4'-P energy: -110.724 tors. eta vs tors. theta energy: -236.632 Dist. restrs. and SS energy: 10.348 (S_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: 373 Temperature: 1.000000 Total energy: -2635.191450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.191450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.838108 (E_RNA) where: Base-Base interactions energy: -1840.969 where: short stacking energy: -764.465 Base-Backbone interact. energy: -3.426 local terms energy: -793.443291 where: bonds (distance) C4'-P energy: -146.418 bonds (distance) P-C4' energy: -145.982 flat angles C4'-P-C4' energy: -162.160 flat angles P-C4'-P energy: -103.190 tors. eta vs tors. theta energy: -235.693 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2466.272672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.272672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.387017 (E_RNA) where: Base-Base interactions energy: -1740.203 where: short stacking energy: -667.138 Base-Backbone interact. energy: -2.748 local terms energy: -727.435964 where: bonds (distance) C4'-P energy: -142.914 bonds (distance) P-C4' energy: -144.009 flat angles C4'-P-C4' energy: -148.252 flat angles P-C4'-P energy: -94.747 tors. eta vs tors. theta energy: -197.514 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -2408.842523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.842523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.236840 (E_RNA) where: Base-Base interactions energy: -1648.583 where: short stacking energy: -693.848 Base-Backbone interact. energy: -2.848 local terms energy: -758.805868 where: bonds (distance) C4'-P energy: -130.695 bonds (distance) P-C4' energy: -160.546 flat angles C4'-P-C4' energy: -151.869 flat angles P-C4'-P energy: -104.246 tors. eta vs tors. theta energy: -211.450 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -2224.847597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.847597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.031970 (E_RNA) where: Base-Base interactions energy: -1510.458 where: short stacking energy: -616.981 Base-Backbone interact. energy: -2.502 local terms energy: -715.071674 where: bonds (distance) C4'-P energy: -136.313 bonds (distance) P-C4' energy: -143.957 flat angles C4'-P-C4' energy: -159.120 flat angles P-C4'-P energy: -100.318 tors. eta vs tors. theta energy: -175.364 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: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -2064.525767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.525767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.509467 (E_RNA) where: Base-Base interactions energy: -1424.557 where: short stacking energy: -601.697 Base-Backbone interact. energy: 1.069 local terms energy: -653.022239 where: bonds (distance) C4'-P energy: -140.174 bonds (distance) P-C4' energy: -137.467 flat angles C4'-P-C4' energy: -121.607 flat angles P-C4'-P energy: -86.934 tors. eta vs tors. theta energy: -166.841 Dist. restrs. and SS energy: 11.984 (S_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: 373 Temperature: 1.250000 Total energy: -1999.028215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.028215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.527747 (E_RNA) where: Base-Base interactions energy: -1353.967 where: short stacking energy: -554.079 Base-Backbone interact. energy: 0.896 local terms energy: -654.457004 where: bonds (distance) C4'-P energy: -136.161 bonds (distance) P-C4' energy: -137.445 flat angles C4'-P-C4' energy: -138.660 flat angles P-C4'-P energy: -89.027 tors. eta vs tors. theta energy: -153.164 Dist. restrs. and SS energy: 8.500 (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: 373 Temperature: 1.300000 Total energy: -1882.405906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.405906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.066219 (E_RNA) where: Base-Base interactions energy: -1261.170 where: short stacking energy: -499.429 Base-Backbone interact. energy: -0.978 local terms energy: -629.917661 where: bonds (distance) C4'-P energy: -138.487 bonds (distance) P-C4' energy: -115.830 flat angles C4'-P-C4' energy: -142.422 flat angles P-C4'-P energy: -80.405 tors. eta vs tors. theta energy: -152.774 Dist. restrs. and SS energy: 9.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1677.325032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.325032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.165809 (E_RNA) where: Base-Base interactions energy: -1176.522 where: short stacking energy: -471.056 Base-Backbone interact. energy: 0.922 local terms energy: -516.566527 where: bonds (distance) C4'-P energy: -102.339 bonds (distance) P-C4' energy: -120.347 flat angles C4'-P-C4' energy: -136.819 flat angles P-C4'-P energy: -55.999 tors. eta vs tors. theta energy: -101.062 Dist. restrs. and SS energy: 14.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2801.955470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.955470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.004163 (E_RNA) where: Base-Base interactions energy: -1935.940 where: short stacking energy: -844.650 Base-Backbone interact. energy: -1.426 local terms energy: -865.638317 where: bonds (distance) C4'-P energy: -165.452 bonds (distance) P-C4' energy: -156.567 flat angles C4'-P-C4' energy: -186.076 flat angles P-C4'-P energy: -105.235 tors. eta vs tors. theta energy: -252.309 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2706.043349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.043349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.835477 (E_RNA) where: Base-Base interactions energy: -1901.383 where: short stacking energy: -758.047 Base-Backbone interact. energy: -6.599 local terms energy: -808.853038 where: bonds (distance) C4'-P energy: -151.276 bonds (distance) P-C4' energy: -150.570 flat angles C4'-P-C4' energy: -174.096 flat angles P-C4'-P energy: -104.285 tors. eta vs tors. theta energy: -228.625 Dist. restrs. and SS energy: 10.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2660.632983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.632983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.129285 (E_RNA) where: Base-Base interactions energy: -1816.951 where: short stacking energy: -778.553 Base-Backbone interact. energy: -0.528 local terms energy: -845.650654 where: bonds (distance) C4'-P energy: -143.007 bonds (distance) P-C4' energy: -159.705 flat angles C4'-P-C4' energy: -170.633 flat angles P-C4'-P energy: -125.414 tors. eta vs tors. theta energy: -246.892 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2450.488046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.488046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.226144 (E_RNA) where: Base-Base interactions energy: -1716.888 where: short stacking energy: -718.111 Base-Backbone interact. energy: -5.327 local terms energy: -734.011687 where: bonds (distance) C4'-P energy: -136.641 bonds (distance) P-C4' energy: -153.715 flat angles C4'-P-C4' energy: -161.465 flat angles P-C4'-P energy: -89.020 tors. eta vs tors. theta energy: -193.170 Dist. restrs. and SS energy: 5.738 (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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2384.823490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.823490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.801822 (E_RNA) where: Base-Base interactions energy: -1633.540 where: short stacking energy: -704.720 Base-Backbone interact. energy: -1.897 local terms energy: -754.364906 where: bonds (distance) C4'-P energy: -117.276 bonds (distance) P-C4' energy: -146.055 flat angles C4'-P-C4' energy: -171.429 flat angles P-C4'-P energy: -105.330 tors. eta vs tors. theta energy: -214.275 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2208.406341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.406341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.114396 (E_RNA) where: Base-Base interactions energy: -1520.186 where: short stacking energy: -639.317 Base-Backbone interact. energy: 10.083 local terms energy: -704.010835 where: bonds (distance) C4'-P energy: -122.833 bonds (distance) P-C4' energy: -144.838 flat angles C4'-P-C4' energy: -141.249 flat angles P-C4'-P energy: -113.265 tors. eta vs tors. theta energy: -181.825 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2115.335570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.335570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.222053 (E_RNA) where: Base-Base interactions energy: -1464.148 where: short stacking energy: -631.324 Base-Backbone interact. energy: 1.473 local terms energy: -662.547061 where: bonds (distance) C4'-P energy: -123.677 bonds (distance) P-C4' energy: -132.502 flat angles C4'-P-C4' energy: -151.171 flat angles P-C4'-P energy: -82.797 tors. eta vs tors. theta energy: -172.401 Dist. restrs. and SS energy: 9.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1951.437173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.437173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.278417 (E_RNA) where: Base-Base interactions energy: -1309.384 where: short stacking energy: -539.448 Base-Backbone interact. energy: -2.663 local terms energy: -647.231547 where: bonds (distance) C4'-P energy: -135.230 bonds (distance) P-C4' energy: -145.521 flat angles C4'-P-C4' energy: -141.481 flat angles P-C4'-P energy: -79.329 tors. eta vs tors. theta energy: -145.671 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1865.993184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.993184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.740590 (E_RNA) where: Base-Base interactions energy: -1280.200 where: short stacking energy: -518.402 Base-Backbone interact. energy: 0.399 local terms energy: -592.939428 where: bonds (distance) C4'-P energy: -114.792 bonds (distance) P-C4' energy: -141.859 flat angles C4'-P-C4' energy: -139.622 flat angles P-C4'-P energy: -71.331 tors. eta vs tors. theta energy: -125.336 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1733.738270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.738270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.456286 (E_RNA) where: Base-Base interactions energy: -1163.504 where: short stacking energy: -480.875 Base-Backbone interact. energy: -0.521 local terms energy: -584.431319 where: bonds (distance) C4'-P energy: -121.220 bonds (distance) P-C4' energy: -123.033 flat angles C4'-P-C4' energy: -150.784 flat angles P-C4'-P energy: -67.744 tors. eta vs tors. theta energy: -121.650 Dist. restrs. and SS energy: 14.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2744.320266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.320266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.899893 (E_RNA) where: Base-Base interactions energy: -1913.063 where: short stacking energy: -801.281 Base-Backbone interact. energy: -0.228 local terms energy: -832.609293 where: bonds (distance) C4'-P energy: -147.729 bonds (distance) P-C4' energy: -150.443 flat angles C4'-P-C4' energy: -177.269 flat angles P-C4'-P energy: -113.282 tors. eta vs tors. theta energy: -243.886 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2718.581950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.581950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.603581 (E_RNA) where: Base-Base interactions energy: -1898.729 where: short stacking energy: -771.241 Base-Backbone interact. energy: -3.894 local terms energy: -824.980885 where: bonds (distance) C4'-P energy: -160.418 bonds (distance) P-C4' energy: -150.744 flat angles C4'-P-C4' energy: -169.530 flat angles P-C4'-P energy: -117.319 tors. eta vs tors. theta energy: -226.969 Dist. restrs. and SS energy: 9.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2665.307069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.307069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.978896 (E_RNA) where: Base-Base interactions energy: -1833.866 where: short stacking energy: -785.353 Base-Backbone interact. energy: -0.316 local terms energy: -834.797320 where: bonds (distance) C4'-P energy: -150.487 bonds (distance) P-C4' energy: -146.165 flat angles C4'-P-C4' energy: -175.371 flat angles P-C4'-P energy: -117.947 tors. eta vs tors. theta energy: -244.828 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: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2445.999988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.999988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.656355 (E_RNA) where: Base-Base interactions energy: -1685.833 where: short stacking energy: -746.474 Base-Backbone interact. energy: 3.095 local terms energy: -765.918617 where: bonds (distance) C4'-P energy: -133.541 bonds (distance) P-C4' energy: -145.336 flat angles C4'-P-C4' energy: -165.651 flat angles P-C4'-P energy: -106.049 tors. eta vs tors. theta energy: -215.342 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2391.440224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.440224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.721256 (E_RNA) where: Base-Base interactions energy: -1668.616 where: short stacking energy: -701.111 Base-Backbone interact. energy: -0.519 local terms energy: -728.586841 where: bonds (distance) C4'-P energy: -123.548 bonds (distance) P-C4' energy: -135.570 flat angles C4'-P-C4' energy: -156.014 flat angles P-C4'-P energy: -112.389 tors. eta vs tors. theta energy: -201.065 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -2208.680715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.680715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.663315 (E_RNA) where: Base-Base interactions energy: -1509.681 where: short stacking energy: -625.793 Base-Backbone interact. energy: -0.035 local terms energy: -703.947268 where: bonds (distance) C4'-P energy: -127.210 bonds (distance) P-C4' energy: -140.088 flat angles C4'-P-C4' energy: -157.067 flat angles P-C4'-P energy: -102.570 tors. eta vs tors. theta energy: -177.013 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: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -2115.976212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.976212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.134421 (E_RNA) where: Base-Base interactions energy: -1476.914 where: short stacking energy: -598.054 Base-Backbone interact. energy: 2.796 local terms energy: -649.015976 where: bonds (distance) C4'-P energy: -122.032 bonds (distance) P-C4' energy: -148.202 flat angles C4'-P-C4' energy: -138.875 flat angles P-C4'-P energy: -78.389 tors. eta vs tors. theta energy: -161.518 Dist. restrs. and SS energy: 7.158 (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: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1978.256520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.256520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.060484 (E_RNA) where: Base-Base interactions energy: -1368.892 where: short stacking energy: -574.520 Base-Backbone interact. energy: 1.265 local terms energy: -619.433495 where: bonds (distance) C4'-P energy: -115.406 bonds (distance) P-C4' energy: -140.908 flat angles C4'-P-C4' energy: -124.502 flat angles P-C4'-P energy: -74.594 tors. eta vs tors. theta energy: -164.023 Dist. restrs. and SS energy: 8.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1892.792762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.792762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.614995 (E_RNA) where: Base-Base interactions energy: -1282.868 where: short stacking energy: -535.570 Base-Backbone interact. energy: 2.956 local terms energy: -618.703271 where: bonds (distance) C4'-P energy: -134.207 bonds (distance) P-C4' energy: -122.147 flat angles C4'-P-C4' energy: -146.748 flat angles P-C4'-P energy: -76.909 tors. eta vs tors. theta energy: -138.691 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1768.105131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.105131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.010681 (E_RNA) where: Base-Base interactions energy: -1218.635 where: short stacking energy: -502.659 Base-Backbone interact. energy: -3.791 local terms energy: -563.585149 where: bonds (distance) C4'-P energy: -114.085 bonds (distance) P-C4' energy: -124.131 flat angles C4'-P-C4' energy: -131.934 flat angles P-C4'-P energy: -82.058 tors. eta vs tors. theta energy: -111.377 Dist. restrs. and SS energy: 17.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2772.014030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.014030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.361030 (E_RNA) where: Base-Base interactions energy: -1922.741 where: short stacking energy: -782.465 Base-Backbone interact. energy: -5.886 local terms energy: -849.733440 where: bonds (distance) C4'-P energy: -161.188 bonds (distance) P-C4' energy: -163.543 flat angles C4'-P-C4' energy: -168.738 flat angles P-C4'-P energy: -124.586 tors. eta vs tors. theta energy: -231.679 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2683.848853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.848853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.315664 (E_RNA) where: Base-Base interactions energy: -1844.633 where: short stacking energy: -811.035 Base-Backbone interact. energy: -3.371 local terms energy: -838.312049 where: bonds (distance) C4'-P energy: -144.924 bonds (distance) P-C4' energy: -146.265 flat angles C4'-P-C4' energy: -182.098 flat angles P-C4'-P energy: -117.843 tors. eta vs tors. theta energy: -247.182 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: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2661.066547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.066547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.277156 (E_RNA) where: Base-Base interactions energy: -1836.534 where: short stacking energy: -777.340 Base-Backbone interact. energy: -4.352 local terms energy: -821.391082 where: bonds (distance) C4'-P energy: -131.509 bonds (distance) P-C4' energy: -149.533 flat angles C4'-P-C4' energy: -181.704 flat angles P-C4'-P energy: -113.761 tors. eta vs tors. theta energy: -244.884 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2430.326387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.326387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.054051 (E_RNA) where: Base-Base interactions energy: -1663.237 where: short stacking energy: -727.712 Base-Backbone interact. energy: -1.354 local terms energy: -768.463756 where: bonds (distance) C4'-P energy: -135.773 bonds (distance) P-C4' energy: -144.917 flat angles C4'-P-C4' energy: -164.497 flat angles P-C4'-P energy: -105.629 tors. eta vs tors. theta energy: -217.646 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: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2388.797195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.797195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.331101 (E_RNA) where: Base-Base interactions energy: -1669.625 where: short stacking energy: -663.724 Base-Backbone interact. energy: 4.827 local terms energy: -726.532811 where: bonds (distance) C4'-P energy: -139.182 bonds (distance) P-C4' energy: -142.855 flat angles C4'-P-C4' energy: -164.774 flat angles P-C4'-P energy: -103.412 tors. eta vs tors. theta energy: -176.309 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2225.792890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.792890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.064271 (E_RNA) where: Base-Base interactions energy: -1509.456 where: short stacking energy: -610.374 Base-Backbone interact. energy: 1.762 local terms energy: -723.370399 where: bonds (distance) C4'-P energy: -136.219 bonds (distance) P-C4' energy: -151.844 flat angles C4'-P-C4' energy: -155.090 flat angles P-C4'-P energy: -93.352 tors. eta vs tors. theta energy: -186.865 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -2026.997316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.997316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.120536 (E_RNA) where: Base-Base interactions energy: -1386.765 where: short stacking energy: -564.817 Base-Backbone interact. energy: -2.717 local terms energy: -645.638182 where: bonds (distance) C4'-P energy: -133.578 bonds (distance) P-C4' energy: -125.843 flat angles C4'-P-C4' energy: -145.411 flat angles P-C4'-P energy: -83.328 tors. eta vs tors. theta energy: -157.478 Dist. restrs. and SS energy: 8.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1960.790944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.790944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.127452 (E_RNA) where: Base-Base interactions energy: -1330.497 where: short stacking energy: -540.787 Base-Backbone interact. energy: -0.703 local terms energy: -634.927607 where: bonds (distance) C4'-P energy: -129.674 bonds (distance) P-C4' energy: -127.026 flat angles C4'-P-C4' energy: -129.062 flat angles P-C4'-P energy: -90.263 tors. eta vs tors. theta energy: -158.903 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1939.223945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.223945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.983398 (E_RNA) where: Base-Base interactions energy: -1312.093 where: short stacking energy: -535.216 Base-Backbone interact. energy: -4.173 local terms energy: -637.718097 where: bonds (distance) C4'-P energy: -126.805 bonds (distance) P-C4' energy: -121.968 flat angles C4'-P-C4' energy: -147.093 flat angles P-C4'-P energy: -93.971 tors. eta vs tors. theta energy: -147.881 Dist. restrs. and SS energy: 14.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1759.377023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.377023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.477988 (E_RNA) where: Base-Base interactions energy: -1252.143 where: short stacking energy: -518.421 Base-Backbone interact. energy: -2.183 local terms energy: -525.151846 where: bonds (distance) C4'-P energy: -90.635 bonds (distance) P-C4' energy: -120.094 flat angles C4'-P-C4' energy: -132.454 flat angles P-C4'-P energy: -70.623 tors. eta vs tors. theta energy: -111.347 Dist. restrs. and SS energy: 20.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2749.507194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.507194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.053109 (E_RNA) where: Base-Base interactions energy: -1895.842 where: short stacking energy: -775.801 Base-Backbone interact. energy: -5.645 local terms energy: -856.565986 where: bonds (distance) C4'-P energy: -159.656 bonds (distance) P-C4' energy: -171.780 flat angles C4'-P-C4' energy: -172.776 flat angles P-C4'-P energy: -119.689 tors. eta vs tors. theta energy: -232.665 Dist. restrs. and SS energy: 8.546 (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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2717.791069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.791069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.587286 (E_RNA) where: Base-Base interactions energy: -1868.617 where: short stacking energy: -799.960 Base-Backbone interact. energy: -0.604 local terms energy: -850.366315 where: bonds (distance) C4'-P energy: -165.665 bonds (distance) P-C4' energy: -141.449 flat angles C4'-P-C4' energy: -175.517 flat angles P-C4'-P energy: -119.695 tors. eta vs tors. theta energy: -248.040 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2669.429040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.429040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.973533 (E_RNA) where: Base-Base interactions energy: -1841.888 where: short stacking energy: -790.669 Base-Backbone interact. energy: -4.962 local terms energy: -825.123258 where: bonds (distance) C4'-P energy: -148.081 bonds (distance) P-C4' energy: -147.862 flat angles C4'-P-C4' energy: -178.996 flat angles P-C4'-P energy: -121.421 tors. eta vs tors. theta energy: -228.764 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2475.317068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.317068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.315257 (E_RNA) where: Base-Base interactions energy: -1734.292 where: short stacking energy: -698.576 Base-Backbone interact. energy: -0.516 local terms energy: -742.507483 where: bonds (distance) C4'-P energy: -150.763 bonds (distance) P-C4' energy: -142.477 flat angles C4'-P-C4' energy: -145.166 flat angles P-C4'-P energy: -101.941 tors. eta vs tors. theta energy: -202.160 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: 377 Temperature: 1.100000 Total energy: -2394.164915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.164915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.336505 (E_RNA) where: Base-Base interactions energy: -1650.195 where: short stacking energy: -683.458 Base-Backbone interact. energy: 4.141 local terms energy: -750.282053 where: bonds (distance) C4'-P energy: -137.708 bonds (distance) P-C4' energy: -144.006 flat angles C4'-P-C4' energy: -150.003 flat angles P-C4'-P energy: -124.327 tors. eta vs tors. theta energy: -194.237 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2246.852556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.852556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.597036 (E_RNA) where: Base-Base interactions energy: -1531.212 where: short stacking energy: -676.000 Base-Backbone interact. energy: 5.339 local terms energy: -723.724129 where: bonds (distance) C4'-P energy: -140.222 bonds (distance) P-C4' energy: -130.422 flat angles C4'-P-C4' energy: -154.982 flat angles P-C4'-P energy: -91.155 tors. eta vs tors. theta energy: -206.943 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: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -2104.907366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.907366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.794599 (E_RNA) where: Base-Base interactions energy: -1485.390 where: short stacking energy: -616.995 Base-Backbone interact. energy: 8.012 local terms energy: -634.416986 where: bonds (distance) C4'-P energy: -115.309 bonds (distance) P-C4' energy: -125.075 flat angles C4'-P-C4' energy: -144.817 flat angles P-C4'-P energy: -91.642 tors. eta vs tors. theta energy: -157.573 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1987.653593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.653593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.862702 (E_RNA) where: Base-Base interactions energy: -1360.109 where: short stacking energy: -556.636 Base-Backbone interact. energy: -0.002 local terms energy: -631.751938 where: bonds (distance) C4'-P energy: -125.051 bonds (distance) P-C4' energy: -124.408 flat angles C4'-P-C4' energy: -144.967 flat angles P-C4'-P energy: -88.708 tors. eta vs tors. theta energy: -148.618 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1885.544971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.544971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.122811 (E_RNA) where: Base-Base interactions energy: -1292.638 where: short stacking energy: -521.895 Base-Backbone interact. energy: -1.758 local terms energy: -598.727309 where: bonds (distance) C4'-P energy: -99.830 bonds (distance) P-C4' energy: -143.795 flat angles C4'-P-C4' energy: -142.938 flat angles P-C4'-P energy: -83.249 tors. eta vs tors. theta energy: -128.916 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1682.304875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.304875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.339140 (E_RNA) where: Base-Base interactions energy: -1154.926 where: short stacking energy: -473.263 Base-Backbone interact. energy: 0.134 local terms energy: -550.546859 where: bonds (distance) C4'-P energy: -121.764 bonds (distance) P-C4' energy: -118.867 flat angles C4'-P-C4' energy: -130.709 flat angles P-C4'-P energy: -66.531 tors. eta vs tors. theta energy: -112.676 Dist. restrs. and SS energy: 23.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2774.251401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.251401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.541137 (E_RNA) where: Base-Base interactions energy: -1922.984 where: short stacking energy: -824.136 Base-Backbone interact. energy: 1.168 local terms energy: -854.725147 where: bonds (distance) C4'-P energy: -163.917 bonds (distance) P-C4' energy: -156.458 flat angles C4'-P-C4' energy: -174.316 flat angles P-C4'-P energy: -106.324 tors. eta vs tors. theta energy: -253.711 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: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2678.398790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.398790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.260098 (E_RNA) where: Base-Base interactions energy: -1865.996 where: short stacking energy: -772.278 Base-Backbone interact. energy: -7.153 local terms energy: -814.110588 where: bonds (distance) C4'-P energy: -157.574 bonds (distance) P-C4' energy: -149.914 flat angles C4'-P-C4' energy: -178.544 flat angles P-C4'-P energy: -100.486 tors. eta vs tors. theta energy: -227.593 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2627.743689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.743689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.995687 (E_RNA) where: Base-Base interactions energy: -1821.164 where: short stacking energy: -776.855 Base-Backbone interact. energy: -0.497 local terms energy: -808.334260 where: bonds (distance) C4'-P energy: -150.764 bonds (distance) P-C4' energy: -140.813 flat angles C4'-P-C4' energy: -177.030 flat angles P-C4'-P energy: -114.450 tors. eta vs tors. theta energy: -225.276 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2508.141247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.141247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.443977 (E_RNA) where: Base-Base interactions energy: -1777.957 where: short stacking energy: -698.438 Base-Backbone interact. energy: -2.255 local terms energy: -730.231781 where: bonds (distance) C4'-P energy: -116.957 bonds (distance) P-C4' energy: -145.869 flat angles C4'-P-C4' energy: -154.588 flat angles P-C4'-P energy: -116.410 tors. eta vs tors. theta energy: -196.408 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2358.128334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.128334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.326964 (E_RNA) where: Base-Base interactions energy: -1603.310 where: short stacking energy: -664.375 Base-Backbone interact. energy: -1.140 local terms energy: -756.876977 where: bonds (distance) C4'-P energy: -149.676 bonds (distance) P-C4' energy: -143.900 flat angles C4'-P-C4' energy: -173.591 flat angles P-C4'-P energy: -94.672 tors. eta vs tors. theta energy: -195.037 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -2237.854870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.854870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.012859 (E_RNA) where: Base-Base interactions energy: -1532.891 where: short stacking energy: -644.097 Base-Backbone interact. energy: -1.086 local terms energy: -711.036024 where: bonds (distance) C4'-P energy: -132.123 bonds (distance) P-C4' energy: -131.027 flat angles C4'-P-C4' energy: -163.950 flat angles P-C4'-P energy: -83.015 tors. eta vs tors. theta energy: -200.921 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -2058.840190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.840190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.676409 (E_RNA) where: Base-Base interactions energy: -1375.053 where: short stacking energy: -568.178 Base-Backbone interact. energy: -2.758 local terms energy: -687.866133 where: bonds (distance) C4'-P energy: -152.955 bonds (distance) P-C4' energy: -134.786 flat angles C4'-P-C4' energy: -163.159 flat angles P-C4'-P energy: -83.265 tors. eta vs tors. theta energy: -153.701 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1967.023869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.023869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.520751 (E_RNA) where: Base-Base interactions energy: -1373.759 where: short stacking energy: -555.496 Base-Backbone interact. energy: 10.788 local terms energy: -610.550271 where: bonds (distance) C4'-P energy: -124.730 bonds (distance) P-C4' energy: -122.493 flat angles C4'-P-C4' energy: -135.672 flat angles P-C4'-P energy: -85.164 tors. eta vs tors. theta energy: -142.491 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1857.135364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.135364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.490333 (E_RNA) where: Base-Base interactions energy: -1253.707 where: short stacking energy: -543.271 Base-Backbone interact. energy: 2.851 local terms energy: -616.634708 where: bonds (distance) C4'-P energy: -139.440 bonds (distance) P-C4' energy: -126.868 flat angles C4'-P-C4' energy: -134.057 flat angles P-C4'-P energy: -86.045 tors. eta vs tors. theta energy: -130.225 Dist. restrs. and SS energy: 10.355 (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: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1704.936798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.936798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.951561 (E_RNA) where: Base-Base interactions energy: -1168.550 where: short stacking energy: -466.562 Base-Backbone interact. energy: -5.304 local terms energy: -542.097991 where: bonds (distance) C4'-P energy: -108.745 bonds (distance) P-C4' energy: -130.566 flat angles C4'-P-C4' energy: -115.870 flat angles P-C4'-P energy: -68.995 tors. eta vs tors. theta energy: -117.922 Dist. restrs. and SS energy: 11.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2757.733574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.733574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.772712 (E_RNA) where: Base-Base interactions energy: -1895.403 where: short stacking energy: -816.796 Base-Backbone interact. energy: -2.819 local terms energy: -861.550664 where: bonds (distance) C4'-P energy: -154.429 bonds (distance) P-C4' energy: -153.037 flat angles C4'-P-C4' energy: -168.328 flat angles P-C4'-P energy: -133.021 tors. eta vs tors. theta energy: -252.736 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2689.463085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.463085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.858802 (E_RNA) where: Base-Base interactions energy: -1878.477 where: short stacking energy: -788.439 Base-Backbone interact. energy: -0.992 local terms energy: -818.389126 where: bonds (distance) C4'-P energy: -153.314 bonds (distance) P-C4' energy: -151.136 flat angles C4'-P-C4' energy: -168.177 flat angles P-C4'-P energy: -103.444 tors. eta vs tors. theta energy: -242.318 Dist. restrs. and SS energy: 8.396 (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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2613.124296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.124296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.585587 (E_RNA) where: Base-Base interactions energy: -1794.359 where: short stacking energy: -786.845 Base-Backbone interact. energy: 3.719 local terms energy: -824.944639 where: bonds (distance) C4'-P energy: -154.306 bonds (distance) P-C4' energy: -138.707 flat angles C4'-P-C4' energy: -187.812 flat angles P-C4'-P energy: -106.797 tors. eta vs tors. theta energy: -237.324 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: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2499.045478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.045478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.830148 (E_RNA) where: Base-Base interactions energy: -1773.897 where: short stacking energy: -726.703 Base-Backbone interact. energy: -0.290 local terms energy: -727.642473 where: bonds (distance) C4'-P energy: -129.715 bonds (distance) P-C4' energy: -151.207 flat angles C4'-P-C4' energy: -153.080 flat angles P-C4'-P energy: -93.259 tors. eta vs tors. theta energy: -200.381 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2398.315349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.315349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.091792 (E_RNA) where: Base-Base interactions energy: -1644.890 where: short stacking energy: -705.739 Base-Backbone interact. energy: -2.743 local terms energy: -753.458393 where: bonds (distance) C4'-P energy: -141.890 bonds (distance) P-C4' energy: -156.078 flat angles C4'-P-C4' energy: -158.452 flat angles P-C4'-P energy: -90.863 tors. eta vs tors. theta energy: -206.174 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: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -2192.030588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.030588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.087487 (E_RNA) where: Base-Base interactions energy: -1496.158 where: short stacking energy: -619.986 Base-Backbone interact. energy: -1.826 local terms energy: -699.103410 where: bonds (distance) C4'-P energy: -136.260 bonds (distance) P-C4' energy: -129.052 flat angles C4'-P-C4' energy: -159.767 flat angles P-C4'-P energy: -97.313 tors. eta vs tors. theta energy: -176.711 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: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -2011.186426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.186426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.800293 (E_RNA) where: Base-Base interactions energy: -1345.543 where: short stacking energy: -566.293 Base-Backbone interact. energy: 3.837 local terms energy: -674.094509 where: bonds (distance) C4'-P energy: -129.352 bonds (distance) P-C4' energy: -138.728 flat angles C4'-P-C4' energy: -152.094 flat angles P-C4'-P energy: -88.615 tors. eta vs tors. theta energy: -165.306 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1962.469656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.469656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.535194 (E_RNA) where: Base-Base interactions energy: -1374.927 where: short stacking energy: -545.041 Base-Backbone interact. energy: 1.608 local terms energy: -599.216179 where: bonds (distance) C4'-P energy: -114.599 bonds (distance) P-C4' energy: -134.816 flat angles C4'-P-C4' energy: -129.077 flat angles P-C4'-P energy: -92.694 tors. eta vs tors. theta energy: -128.030 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1811.072125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.072125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.996502 (E_RNA) where: Base-Base interactions energy: -1254.560 where: short stacking energy: -488.864 Base-Backbone interact. energy: 5.032 local terms energy: -580.469308 where: bonds (distance) C4'-P energy: -110.565 bonds (distance) P-C4' energy: -117.633 flat angles C4'-P-C4' energy: -145.443 flat angles P-C4'-P energy: -77.969 tors. eta vs tors. theta energy: -128.859 Dist. restrs. and SS energy: 18.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1796.803539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.803539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.536484 (E_RNA) where: Base-Base interactions energy: -1216.747 where: short stacking energy: -495.200 Base-Backbone interact. energy: 9.559 local terms energy: -601.348343 where: bonds (distance) C4'-P energy: -130.604 bonds (distance) P-C4' energy: -131.252 flat angles C4'-P-C4' energy: -129.514 flat angles P-C4'-P energy: -72.450 tors. eta vs tors. theta energy: -137.528 Dist. restrs. and SS energy: 11.733 (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: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2778.235582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.235582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.726192 (E_RNA) where: Base-Base interactions energy: -1929.552 where: short stacking energy: -826.316 Base-Backbone interact. energy: -2.890 local terms energy: -847.284091 where: bonds (distance) C4'-P energy: -150.688 bonds (distance) P-C4' energy: -151.255 flat angles C4'-P-C4' energy: -177.600 flat angles P-C4'-P energy: -121.231 tors. eta vs tors. theta energy: -246.510 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: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2672.512522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.512522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.655138 (E_RNA) where: Base-Base interactions energy: -1851.611 where: short stacking energy: -759.489 Base-Backbone interact. energy: -5.959 local terms energy: -827.085371 where: bonds (distance) C4'-P energy: -161.883 bonds (distance) P-C4' energy: -137.563 flat angles C4'-P-C4' energy: -182.979 flat angles P-C4'-P energy: -114.822 tors. eta vs tors. theta energy: -229.838 Dist. restrs. and SS energy: 12.143 (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: 380 Temperature: 1.000000 Total energy: -2633.059932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.059932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.904214 (E_RNA) where: Base-Base interactions energy: -1794.257 where: short stacking energy: -757.597 Base-Backbone interact. energy: 1.614 local terms energy: -842.261103 where: bonds (distance) C4'-P energy: -141.477 bonds (distance) P-C4' energy: -164.795 flat angles C4'-P-C4' energy: -177.550 flat angles P-C4'-P energy: -125.682 tors. eta vs tors. theta energy: -232.758 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2540.926657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.926657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.245391 (E_RNA) where: Base-Base interactions energy: -1767.602 where: short stacking energy: -711.681 Base-Backbone interact. energy: -6.336 local terms energy: -770.308079 where: bonds (distance) C4'-P energy: -139.677 bonds (distance) P-C4' energy: -147.571 flat angles C4'-P-C4' energy: -158.935 flat angles P-C4'-P energy: -114.210 tors. eta vs tors. theta energy: -209.915 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: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2373.445553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.445553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.351142 (E_RNA) where: Base-Base interactions energy: -1633.056 where: short stacking energy: -686.824 Base-Backbone interact. energy: -4.030 local terms energy: -741.265068 where: bonds (distance) C4'-P energy: -158.436 bonds (distance) P-C4' energy: -118.749 flat angles C4'-P-C4' energy: -170.585 flat angles P-C4'-P energy: -92.821 tors. eta vs tors. theta energy: -200.674 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: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2257.367988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.367988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.270252 (E_RNA) where: Base-Base interactions energy: -1533.372 where: short stacking energy: -642.864 Base-Backbone interact. energy: 0.073 local terms energy: -730.971342 where: bonds (distance) C4'-P energy: -121.620 bonds (distance) P-C4' energy: -146.246 flat angles C4'-P-C4' energy: -154.701 flat angles P-C4'-P energy: -108.816 tors. eta vs tors. theta energy: -199.587 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -2060.141747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.141747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.077544 (E_RNA) where: Base-Base interactions energy: -1429.534 where: short stacking energy: -582.264 Base-Backbone interact. energy: 4.379 local terms energy: -643.923351 where: bonds (distance) C4'-P energy: -125.905 bonds (distance) P-C4' energy: -136.538 flat angles C4'-P-C4' energy: -143.100 flat angles P-C4'-P energy: -93.108 tors. eta vs tors. theta energy: -145.272 Dist. restrs. and SS energy: 8.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -2020.724434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.724434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.573305 (E_RNA) where: Base-Base interactions energy: -1378.209 where: short stacking energy: -565.488 Base-Backbone interact. energy: 0.238 local terms energy: -650.602273 where: bonds (distance) C4'-P energy: -126.193 bonds (distance) P-C4' energy: -124.714 flat angles C4'-P-C4' energy: -163.744 flat angles P-C4'-P energy: -84.795 tors. eta vs tors. theta energy: -151.157 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1835.303245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.303245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.133615 (E_RNA) where: Base-Base interactions energy: -1270.186 where: short stacking energy: -503.382 Base-Backbone interact. energy: 2.527 local terms energy: -583.474141 where: bonds (distance) C4'-P energy: -121.731 bonds (distance) P-C4' energy: -129.709 flat angles C4'-P-C4' energy: -117.566 flat angles P-C4'-P energy: -85.747 tors. eta vs tors. theta energy: -128.720 Dist. restrs. and SS energy: 15.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1742.997931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.997931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.671650 (E_RNA) where: Base-Base interactions energy: -1194.442 where: short stacking energy: -488.339 Base-Backbone interact. energy: 1.087 local terms energy: -575.317316 where: bonds (distance) C4'-P energy: -117.551 bonds (distance) P-C4' energy: -125.576 flat angles C4'-P-C4' energy: -148.216 flat angles P-C4'-P energy: -81.221 tors. eta vs tors. theta energy: -102.754 Dist. restrs. and SS energy: 25.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2784.979519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.979519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.414444 (E_RNA) where: Base-Base interactions energy: -1927.921 where: short stacking energy: -824.786 Base-Backbone interact. energy: 6.784 local terms energy: -866.277690 where: bonds (distance) C4'-P energy: -161.456 bonds (distance) P-C4' energy: -155.158 flat angles C4'-P-C4' energy: -189.680 flat angles P-C4'-P energy: -111.947 tors. eta vs tors. theta energy: -248.037 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: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2685.345996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.345996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.142271 (E_RNA) where: Base-Base interactions energy: -1850.220 where: short stacking energy: -756.676 Base-Backbone interact. energy: -2.367 local terms energy: -844.554943 where: bonds (distance) C4'-P energy: -154.491 bonds (distance) P-C4' energy: -157.305 flat angles C4'-P-C4' energy: -184.500 flat angles P-C4'-P energy: -114.350 tors. eta vs tors. theta energy: -233.908 Dist. restrs. and SS energy: 11.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2598.038443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.038443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.639728 (E_RNA) where: Base-Base interactions energy: -1780.586 where: short stacking energy: -738.488 Base-Backbone interact. energy: -4.076 local terms energy: -814.977278 where: bonds (distance) C4'-P energy: -157.067 bonds (distance) P-C4' energy: -159.248 flat angles C4'-P-C4' energy: -171.102 flat angles P-C4'-P energy: -99.110 tors. eta vs tors. theta energy: -228.450 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2490.707849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.707849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.271542 (E_RNA) where: Base-Base interactions energy: -1778.697 where: short stacking energy: -722.103 Base-Backbone interact. energy: -2.479 local terms energy: -715.095037 where: bonds (distance) C4'-P energy: -113.905 bonds (distance) P-C4' energy: -141.949 flat angles C4'-P-C4' energy: -155.435 flat angles P-C4'-P energy: -103.589 tors. eta vs tors. theta energy: -200.217 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2418.588087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.588087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.339574 (E_RNA) where: Base-Base interactions energy: -1663.304 where: short stacking energy: -717.125 Base-Backbone interact. energy: 5.706 local terms energy: -763.741474 where: bonds (distance) C4'-P energy: -120.789 bonds (distance) P-C4' energy: -149.346 flat angles C4'-P-C4' energy: -175.643 flat angles P-C4'-P energy: -106.863 tors. eta vs tors. theta energy: -211.100 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: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2274.930210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.930210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.712936 (E_RNA) where: Base-Base interactions energy: -1608.488 where: short stacking energy: -668.054 Base-Backbone interact. energy: 0.330 local terms energy: -670.554654 where: bonds (distance) C4'-P energy: -112.260 bonds (distance) P-C4' energy: -121.964 flat angles C4'-P-C4' energy: -166.858 flat angles P-C4'-P energy: -75.373 tors. eta vs tors. theta energy: -194.099 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -2050.968557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.968557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.790170 (E_RNA) where: Base-Base interactions energy: -1410.930 where: short stacking energy: -567.270 Base-Backbone interact. energy: 4.747 local terms energy: -652.607538 where: bonds (distance) C4'-P energy: -129.092 bonds (distance) P-C4' energy: -136.191 flat angles C4'-P-C4' energy: -156.852 flat angles P-C4'-P energy: -75.554 tors. eta vs tors. theta energy: -154.918 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -2038.619193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.619193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.671571 (E_RNA) where: Base-Base interactions energy: -1395.433 where: short stacking energy: -582.520 Base-Backbone interact. energy: -1.574 local terms energy: -646.664661 where: bonds (distance) C4'-P energy: -123.342 bonds (distance) P-C4' energy: -128.188 flat angles C4'-P-C4' energy: -130.920 flat angles P-C4'-P energy: -83.910 tors. eta vs tors. theta energy: -180.305 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1821.952107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.952107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.278287 (E_RNA) where: Base-Base interactions energy: -1252.942 where: short stacking energy: -547.381 Base-Backbone interact. energy: 2.920 local terms energy: -584.256841 where: bonds (distance) C4'-P energy: -102.614 bonds (distance) P-C4' energy: -125.807 flat angles C4'-P-C4' energy: -141.552 flat angles P-C4'-P energy: -74.803 tors. eta vs tors. theta energy: -139.481 Dist. restrs. and SS energy: 12.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1777.790420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.790420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.010606 (E_RNA) where: Base-Base interactions energy: -1235.971 where: short stacking energy: -498.491 Base-Backbone interact. energy: -1.093 local terms energy: -550.946593 where: bonds (distance) C4'-P energy: -102.748 bonds (distance) P-C4' energy: -141.944 flat angles C4'-P-C4' energy: -127.513 flat angles P-C4'-P energy: -63.184 tors. eta vs tors. theta energy: -115.557 Dist. restrs. and SS energy: 10.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2794.073854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.073854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.784014 (E_RNA) where: Base-Base interactions energy: -1926.629 where: short stacking energy: -821.382 Base-Backbone interact. energy: -4.999 local terms energy: -864.155771 where: bonds (distance) C4'-P energy: -136.641 bonds (distance) P-C4' energy: -163.222 flat angles C4'-P-C4' energy: -176.029 flat angles P-C4'-P energy: -133.293 tors. eta vs tors. theta energy: -254.971 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2707.088947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.088947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.870298 (E_RNA) where: Base-Base interactions energy: -1878.241 where: short stacking energy: -773.264 Base-Backbone interact. energy: -1.948 local terms energy: -833.681581 where: bonds (distance) C4'-P energy: -153.615 bonds (distance) P-C4' energy: -147.332 flat angles C4'-P-C4' energy: -165.387 flat angles P-C4'-P energy: -129.478 tors. eta vs tors. theta energy: -237.868 Dist. restrs. and SS energy: 6.781 (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: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2596.713625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.713625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.799251 (E_RNA) where: Base-Base interactions energy: -1797.025 where: short stacking energy: -779.536 Base-Backbone interact. energy: 0.129 local terms energy: -801.903446 where: bonds (distance) C4'-P energy: -159.399 bonds (distance) P-C4' energy: -136.040 flat angles C4'-P-C4' energy: -171.174 flat angles P-C4'-P energy: -111.741 tors. eta vs tors. theta energy: -223.549 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: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2464.168852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.168852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.298224 (E_RNA) where: Base-Base interactions energy: -1696.384 where: short stacking energy: -686.664 Base-Backbone interact. energy: -1.427 local terms energy: -771.486936 where: bonds (distance) C4'-P energy: -140.900 bonds (distance) P-C4' energy: -148.970 flat angles C4'-P-C4' energy: -167.619 flat angles P-C4'-P energy: -113.094 tors. eta vs tors. theta energy: -200.904 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2387.530415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.530415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.529764 (E_RNA) where: Base-Base interactions energy: -1643.169 where: short stacking energy: -698.285 Base-Backbone interact. energy: -1.929 local terms energy: -745.431362 where: bonds (distance) C4'-P energy: -144.999 bonds (distance) P-C4' energy: -130.301 flat angles C4'-P-C4' energy: -164.865 flat angles P-C4'-P energy: -96.781 tors. eta vs tors. theta energy: -208.485 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -2249.147152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.147152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.728390 (E_RNA) where: Base-Base interactions energy: -1520.370 where: short stacking energy: -609.105 Base-Backbone interact. energy: -0.936 local terms energy: -733.422438 where: bonds (distance) C4'-P energy: -136.792 bonds (distance) P-C4' energy: -154.427 flat angles C4'-P-C4' energy: -157.973 flat angles P-C4'-P energy: -100.599 tors. eta vs tors. theta energy: -183.631 Dist. restrs. and SS energy: 5.581 (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: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -2039.637965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.637965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.757675 (E_RNA) where: Base-Base interactions energy: -1426.816 where: short stacking energy: -581.686 Base-Backbone interact. energy: 5.267 local terms energy: -629.208098 where: bonds (distance) C4'-P energy: -127.551 bonds (distance) P-C4' energy: -114.151 flat angles C4'-P-C4' energy: -133.470 flat angles P-C4'-P energy: -99.498 tors. eta vs tors. theta energy: -154.538 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: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -2003.695295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.695295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.900273 (E_RNA) where: Base-Base interactions energy: -1366.343 where: short stacking energy: -579.135 Base-Backbone interact. energy: -3.219 local terms energy: -638.338389 where: bonds (distance) C4'-P energy: -128.663 bonds (distance) P-C4' energy: -134.542 flat angles C4'-P-C4' energy: -136.349 flat angles P-C4'-P energy: -78.923 tors. eta vs tors. theta energy: -159.861 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1868.887683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.887683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.516525 (E_RNA) where: Base-Base interactions energy: -1313.576 where: short stacking energy: -548.119 Base-Backbone interact. energy: 15.788 local terms energy: -578.729262 where: bonds (distance) C4'-P energy: -114.013 bonds (distance) P-C4' energy: -137.278 flat angles C4'-P-C4' energy: -128.865 flat angles P-C4'-P energy: -66.629 tors. eta vs tors. theta energy: -131.944 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1787.553300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.553300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.620198 (E_RNA) where: Base-Base interactions energy: -1213.110 where: short stacking energy: -494.177 Base-Backbone interact. energy: -2.089 local terms energy: -582.421203 where: bonds (distance) C4'-P energy: -116.021 bonds (distance) P-C4' energy: -126.527 flat angles C4'-P-C4' energy: -133.768 flat angles P-C4'-P energy: -70.507 tors. eta vs tors. theta energy: -135.598 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2791.358293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.358293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.632919 (E_RNA) where: Base-Base interactions energy: -1906.618 where: short stacking energy: -844.668 Base-Backbone interact. energy: -1.624 local terms energy: -885.390985 where: bonds (distance) C4'-P energy: -164.172 bonds (distance) P-C4' energy: -152.516 flat angles C4'-P-C4' energy: -187.436 flat angles P-C4'-P energy: -126.874 tors. eta vs tors. theta energy: -254.394 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2707.167338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.167338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.904007 (E_RNA) where: Base-Base interactions energy: -1897.027 where: short stacking energy: -760.304 Base-Backbone interact. energy: -5.411 local terms energy: -812.465919 where: bonds (distance) C4'-P energy: -127.015 bonds (distance) P-C4' energy: -158.157 flat angles C4'-P-C4' energy: -179.200 flat angles P-C4'-P energy: -110.841 tors. eta vs tors. theta energy: -237.253 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2594.277516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.277516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.080393 (E_RNA) where: Base-Base interactions energy: -1802.588 where: short stacking energy: -776.002 Base-Backbone interact. energy: -1.479 local terms energy: -792.013826 where: bonds (distance) C4'-P energy: -140.520 bonds (distance) P-C4' energy: -154.877 flat angles C4'-P-C4' energy: -169.071 flat angles P-C4'-P energy: -112.843 tors. eta vs tors. theta energy: -214.703 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: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2470.877594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.877594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.917985 (E_RNA) where: Base-Base interactions energy: -1691.705 where: short stacking energy: -705.842 Base-Backbone interact. energy: 0.638 local terms energy: -781.851518 where: bonds (distance) C4'-P energy: -131.898 bonds (distance) P-C4' energy: -149.652 flat angles C4'-P-C4' energy: -174.926 flat angles P-C4'-P energy: -108.265 tors. eta vs tors. theta energy: -217.111 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2447.229756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.229756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.347867 (E_RNA) where: Base-Base interactions energy: -1702.552 where: short stacking energy: -680.695 Base-Backbone interact. energy: -0.976 local terms energy: -747.819526 where: bonds (distance) C4'-P energy: -149.286 bonds (distance) P-C4' energy: -135.464 flat angles C4'-P-C4' energy: -159.270 flat angles P-C4'-P energy: -107.379 tors. eta vs tors. theta energy: -196.421 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: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2259.303802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.303802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.733335 (E_RNA) where: Base-Base interactions energy: -1571.803 where: short stacking energy: -644.698 Base-Backbone interact. energy: 3.793 local terms energy: -695.723335 where: bonds (distance) C4'-P energy: -135.942 bonds (distance) P-C4' energy: -117.390 flat angles C4'-P-C4' energy: -160.992 flat angles P-C4'-P energy: -93.503 tors. eta vs tors. theta energy: -187.896 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -2026.105906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.105906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.281792 (E_RNA) where: Base-Base interactions energy: -1377.588 where: short stacking energy: -564.840 Base-Backbone interact. energy: -0.173 local terms energy: -658.521335 where: bonds (distance) C4'-P energy: -120.639 bonds (distance) P-C4' energy: -137.724 flat angles C4'-P-C4' energy: -144.471 flat angles P-C4'-P energy: -112.375 tors. eta vs tors. theta energy: -143.313 Dist. restrs. and SS energy: 10.176 (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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -2021.999351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.999351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.320962 (E_RNA) where: Base-Base interactions energy: -1431.586 where: short stacking energy: -586.260 Base-Backbone interact. energy: 1.316 local terms energy: -595.051415 where: bonds (distance) C4'-P energy: -108.701 bonds (distance) P-C4' energy: -125.588 flat angles C4'-P-C4' energy: -141.373 flat angles P-C4'-P energy: -62.524 tors. eta vs tors. theta energy: -156.865 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1853.226993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.226993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.855809 (E_RNA) where: Base-Base interactions energy: -1260.911 where: short stacking energy: -507.714 Base-Backbone interact. energy: -1.904 local terms energy: -603.040826 where: bonds (distance) C4'-P energy: -123.637 bonds (distance) P-C4' energy: -119.418 flat angles C4'-P-C4' energy: -126.317 flat angles P-C4'-P energy: -95.985 tors. eta vs tors. theta energy: -137.684 Dist. restrs. and SS energy: 12.629 (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: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1780.649460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.649460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.088436 (E_RNA) where: Base-Base interactions energy: -1204.072 where: short stacking energy: -485.299 Base-Backbone interact. energy: -2.062 local terms energy: -582.953960 where: bonds (distance) C4'-P energy: -126.818 bonds (distance) P-C4' energy: -99.520 flat angles C4'-P-C4' energy: -147.448 flat angles P-C4'-P energy: -82.917 tors. eta vs tors. theta energy: -126.251 Dist. restrs. and SS energy: 8.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2794.522344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.522344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.412862 (E_RNA) where: Base-Base interactions energy: -1945.129 where: short stacking energy: -763.294 Base-Backbone interact. energy: -5.751 local terms energy: -855.533139 where: bonds (distance) C4'-P energy: -163.027 bonds (distance) P-C4' energy: -161.600 flat angles C4'-P-C4' energy: -188.994 flat angles P-C4'-P energy: -108.551 tors. eta vs tors. theta energy: -233.361 Dist. restrs. and SS energy: 11.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2735.749967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.749967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.022724 (E_RNA) where: Base-Base interactions energy: -1900.984 where: short stacking energy: -808.549 Base-Backbone interact. energy: -2.970 local terms energy: -833.068584 where: bonds (distance) C4'-P energy: -147.553 bonds (distance) P-C4' energy: -143.922 flat angles C4'-P-C4' energy: -181.998 flat angles P-C4'-P energy: -108.083 tors. eta vs tors. theta energy: -251.512 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2622.231987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.231987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.226750 (E_RNA) where: Base-Base interactions energy: -1808.689 where: short stacking energy: -785.960 Base-Backbone interact. energy: -2.812 local terms energy: -812.725986 where: bonds (distance) C4'-P energy: -155.886 bonds (distance) P-C4' energy: -143.477 flat angles C4'-P-C4' energy: -178.711 flat angles P-C4'-P energy: -108.988 tors. eta vs tors. theta energy: -225.665 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2470.956864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.956864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.483089 (E_RNA) where: Base-Base interactions energy: -1672.527 where: short stacking energy: -711.479 Base-Backbone interact. energy: -2.117 local terms energy: -799.839132 where: bonds (distance) C4'-P energy: -140.365 bonds (distance) P-C4' energy: -170.268 flat angles C4'-P-C4' energy: -166.437 flat angles P-C4'-P energy: -114.358 tors. eta vs tors. theta energy: -208.411 Dist. restrs. and SS energy: 3.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2397.166547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.166547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.799465 (E_RNA) where: Base-Base interactions energy: -1701.929 where: short stacking energy: -666.620 Base-Backbone interact. energy: -2.613 local terms energy: -697.256583 where: bonds (distance) C4'-P energy: -122.170 bonds (distance) P-C4' energy: -149.857 flat angles C4'-P-C4' energy: -144.327 flat angles P-C4'-P energy: -95.043 tors. eta vs tors. theta energy: -185.859 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: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -2314.917101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.917101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.765819 (E_RNA) where: Base-Base interactions energy: -1595.935 where: short stacking energy: -651.639 Base-Backbone interact. energy: -0.246 local terms energy: -722.584524 where: bonds (distance) C4'-P energy: -151.394 bonds (distance) P-C4' energy: -145.316 flat angles C4'-P-C4' energy: -149.119 flat angles P-C4'-P energy: -82.206 tors. eta vs tors. theta energy: -194.550 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -2051.497906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.497906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.079415 (E_RNA) where: Base-Base interactions energy: -1405.005 where: short stacking energy: -592.677 Base-Backbone interact. energy: -0.938 local terms energy: -654.135876 where: bonds (distance) C4'-P energy: -104.984 bonds (distance) P-C4' energy: -142.838 flat angles C4'-P-C4' energy: -150.421 flat angles P-C4'-P energy: -100.365 tors. eta vs tors. theta energy: -155.528 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1971.060769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.060769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.888105 (E_RNA) where: Base-Base interactions energy: -1369.134 where: short stacking energy: -536.987 Base-Backbone interact. energy: -2.371 local terms energy: -605.383132 where: bonds (distance) C4'-P energy: -110.478 bonds (distance) P-C4' energy: -132.049 flat angles C4'-P-C4' energy: -140.218 flat angles P-C4'-P energy: -76.750 tors. eta vs tors. theta energy: -145.887 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1830.744240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.744240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.616045 (E_RNA) where: Base-Base interactions energy: -1288.195 where: short stacking energy: -549.590 Base-Backbone interact. energy: 2.424 local terms energy: -557.844827 where: bonds (distance) C4'-P energy: -118.030 bonds (distance) P-C4' energy: -96.969 flat angles C4'-P-C4' energy: -140.706 flat angles P-C4'-P energy: -76.556 tors. eta vs tors. theta energy: -125.584 Dist. restrs. and SS energy: 12.872 (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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1715.988168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.988168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.125060 (E_RNA) where: Base-Base interactions energy: -1206.929 where: short stacking energy: -490.493 Base-Backbone interact. energy: 1.601 local terms energy: -527.797507 where: bonds (distance) C4'-P energy: -115.431 bonds (distance) P-C4' energy: -94.166 flat angles C4'-P-C4' energy: -105.660 flat angles P-C4'-P energy: -82.144 tors. eta vs tors. theta energy: -130.396 Dist. restrs. and SS energy: 17.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2790.059828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.059828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.512915 (E_RNA) where: Base-Base interactions energy: -1957.661 where: short stacking energy: -769.776 Base-Backbone interact. energy: -2.600 local terms energy: -841.251965 where: bonds (distance) C4'-P energy: -157.614 bonds (distance) P-C4' energy: -154.743 flat angles C4'-P-C4' energy: -179.537 flat angles P-C4'-P energy: -117.111 tors. eta vs tors. theta energy: -232.247 Dist. restrs. and SS energy: 11.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2722.371750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.371750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.590493 (E_RNA) where: Base-Base interactions energy: -1852.142 where: short stacking energy: -814.459 Base-Backbone interact. energy: -2.855 local terms energy: -870.593784 where: bonds (distance) C4'-P energy: -156.774 bonds (distance) P-C4' energy: -166.656 flat angles C4'-P-C4' energy: -169.532 flat angles P-C4'-P energy: -115.070 tors. eta vs tors. theta energy: -262.561 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2590.976362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.976362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.546533 (E_RNA) where: Base-Base interactions energy: -1792.985 where: short stacking energy: -759.377 Base-Backbone interact. energy: 3.136 local terms energy: -803.697129 where: bonds (distance) C4'-P energy: -141.729 bonds (distance) P-C4' energy: -148.821 flat angles C4'-P-C4' energy: -178.405 flat angles P-C4'-P energy: -103.841 tors. eta vs tors. theta energy: -230.902 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: 385 Temperature: 1.050000 Total energy: -2498.591141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.591141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.519746 (E_RNA) where: Base-Base interactions energy: -1726.933 where: short stacking energy: -735.508 Base-Backbone interact. energy: -1.171 local terms energy: -772.415380 where: bonds (distance) C4'-P energy: -139.435 bonds (distance) P-C4' energy: -132.962 flat angles C4'-P-C4' energy: -165.097 flat angles P-C4'-P energy: -108.426 tors. eta vs tors. theta energy: -226.495 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: 385 Temperature: 1.100000 Total energy: -2386.745221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.745221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.231043 (E_RNA) where: Base-Base interactions energy: -1640.280 where: short stacking energy: -644.554 Base-Backbone interact. energy: -3.051 local terms energy: -746.899964 where: bonds (distance) C4'-P energy: -136.738 bonds (distance) P-C4' energy: -150.039 flat angles C4'-P-C4' energy: -154.261 flat angles P-C4'-P energy: -117.374 tors. eta vs tors. theta energy: -188.488 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -2264.558766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.558766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.516139 (E_RNA) where: Base-Base interactions energy: -1558.862 where: short stacking energy: -656.748 Base-Backbone interact. energy: 1.766 local terms energy: -713.419768 where: bonds (distance) C4'-P energy: -131.450 bonds (distance) P-C4' energy: -131.373 flat angles C4'-P-C4' energy: -154.673 flat angles P-C4'-P energy: -101.856 tors. eta vs tors. theta energy: -194.067 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -2092.869533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.869533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.242122 (E_RNA) where: Base-Base interactions energy: -1433.432 where: short stacking energy: -574.670 Base-Backbone interact. energy: -2.653 local terms energy: -658.157158 where: bonds (distance) C4'-P energy: -140.040 bonds (distance) P-C4' energy: -150.324 flat angles C4'-P-C4' energy: -147.606 flat angles P-C4'-P energy: -73.112 tors. eta vs tors. theta energy: -147.075 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: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1935.751987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.751987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.945730 (E_RNA) where: Base-Base interactions energy: -1329.235 where: short stacking energy: -547.464 Base-Backbone interact. energy: -3.696 local terms energy: -618.014477 where: bonds (distance) C4'-P energy: -126.787 bonds (distance) P-C4' energy: -141.009 flat angles C4'-P-C4' energy: -128.641 flat angles P-C4'-P energy: -81.738 tors. eta vs tors. theta energy: -139.839 Dist. restrs. and SS energy: 15.194 (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: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1811.535002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.535002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.818741 (E_RNA) where: Base-Base interactions energy: -1251.543 where: short stacking energy: -498.013 Base-Backbone interact. energy: -2.883 local terms energy: -567.392547 where: bonds (distance) C4'-P energy: -117.274 bonds (distance) P-C4' energy: -124.158 flat angles C4'-P-C4' energy: -112.023 flat angles P-C4'-P energy: -94.431 tors. eta vs tors. theta energy: -119.507 Dist. restrs. and SS energy: 10.284 (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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1769.313612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.313612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.588150 (E_RNA) where: Base-Base interactions energy: -1231.349 where: short stacking energy: -515.725 Base-Backbone interact. energy: 3.984 local terms energy: -556.223726 where: bonds (distance) C4'-P energy: -120.107 bonds (distance) P-C4' energy: -120.334 flat angles C4'-P-C4' energy: -136.509 flat angles P-C4'-P energy: -74.562 tors. eta vs tors. theta energy: -104.711 Dist. restrs. and SS energy: 14.275 (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: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2775.714407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.714407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.042443 (E_RNA) where: Base-Base interactions energy: -1962.127 where: short stacking energy: -801.853 Base-Backbone interact. energy: -1.748 local terms energy: -822.167511 where: bonds (distance) C4'-P energy: -136.198 bonds (distance) P-C4' energy: -159.371 flat angles C4'-P-C4' energy: -184.440 flat angles P-C4'-P energy: -114.301 tors. eta vs tors. theta energy: -227.858 Dist. restrs. and SS energy: 10.328 (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: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2718.526519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.526519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.776085 (E_RNA) where: Base-Base interactions energy: -1893.265 where: short stacking energy: -811.496 Base-Backbone interact. energy: -3.022 local terms energy: -824.488904 where: bonds (distance) C4'-P energy: -158.137 bonds (distance) P-C4' energy: -152.197 flat angles C4'-P-C4' energy: -161.989 flat angles P-C4'-P energy: -104.388 tors. eta vs tors. theta energy: -247.778 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: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2553.451180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.451180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.010914 (E_RNA) where: Base-Base interactions energy: -1726.121 where: short stacking energy: -757.924 Base-Backbone interact. energy: -1.094 local terms energy: -828.795703 where: bonds (distance) C4'-P energy: -142.563 bonds (distance) P-C4' energy: -159.835 flat angles C4'-P-C4' energy: -178.915 flat angles P-C4'-P energy: -118.525 tors. eta vs tors. theta energy: -228.958 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: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2539.417782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.417782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.465476 (E_RNA) where: Base-Base interactions energy: -1747.776 where: short stacking energy: -745.743 Base-Backbone interact. energy: -1.754 local terms energy: -791.935479 where: bonds (distance) C4'-P energy: -146.233 bonds (distance) P-C4' energy: -138.122 flat angles C4'-P-C4' energy: -171.702 flat angles P-C4'-P energy: -102.561 tors. eta vs tors. theta energy: -233.317 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: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2427.056697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.056697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.064692 (E_RNA) where: Base-Base interactions energy: -1714.639 where: short stacking energy: -672.365 Base-Backbone interact. energy: 5.135 local terms energy: -720.560747 where: bonds (distance) C4'-P energy: -129.936 bonds (distance) P-C4' energy: -124.002 flat angles C4'-P-C4' energy: -162.961 flat angles P-C4'-P energy: -110.446 tors. eta vs tors. theta energy: -193.216 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2221.245361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.245361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.869350 (E_RNA) where: Base-Base interactions energy: -1502.745 where: short stacking energy: -593.841 Base-Backbone interact. energy: -1.264 local terms energy: -722.860393 where: bonds (distance) C4'-P energy: -151.976 bonds (distance) P-C4' energy: -143.578 flat angles C4'-P-C4' energy: -151.530 flat angles P-C4'-P energy: -91.092 tors. eta vs tors. theta energy: -184.685 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -2059.799652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.799652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.622919 (E_RNA) where: Base-Base interactions energy: -1426.435 where: short stacking energy: -560.692 Base-Backbone interact. energy: -0.216 local terms energy: -645.972199 where: bonds (distance) C4'-P energy: -121.876 bonds (distance) P-C4' energy: -148.589 flat angles C4'-P-C4' energy: -144.700 flat angles P-C4'-P energy: -81.272 tors. eta vs tors. theta energy: -149.535 Dist. restrs. and SS energy: 12.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1886.117038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.117038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.993335 (E_RNA) where: Base-Base interactions energy: -1284.025 where: short stacking energy: -528.839 Base-Backbone interact. energy: -3.014 local terms energy: -607.954136 where: bonds (distance) C4'-P energy: -119.338 bonds (distance) P-C4' energy: -124.076 flat angles C4'-P-C4' energy: -139.449 flat angles P-C4'-P energy: -90.316 tors. eta vs tors. theta energy: -134.775 Dist. restrs. and SS energy: 8.876 (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: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1781.416522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.416522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.968341 (E_RNA) where: Base-Base interactions energy: -1232.150 where: short stacking energy: -518.062 Base-Backbone interact. energy: -1.712 local terms energy: -558.106462 where: bonds (distance) C4'-P energy: -128.439 bonds (distance) P-C4' energy: -116.573 flat angles C4'-P-C4' energy: -122.109 flat angles P-C4'-P energy: -54.759 tors. eta vs tors. theta energy: -136.226 Dist. restrs. and SS energy: 10.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1731.751326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.751326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.780908 (E_RNA) where: Base-Base interactions energy: -1199.388 where: short stacking energy: -459.948 Base-Backbone interact. energy: 2.355 local terms energy: -541.747588 where: bonds (distance) C4'-P energy: -113.844 bonds (distance) P-C4' energy: -131.167 flat angles C4'-P-C4' energy: -134.979 flat angles P-C4'-P energy: -59.191 tors. eta vs tors. theta energy: -102.566 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: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2772.945310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.945310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.287997 (E_RNA) where: Base-Base interactions energy: -1961.847 where: short stacking energy: -805.643 Base-Backbone interact. energy: -4.845 local terms energy: -815.595648 where: bonds (distance) C4'-P energy: -129.672 bonds (distance) P-C4' energy: -156.014 flat angles C4'-P-C4' energy: -178.303 flat angles P-C4'-P energy: -117.653 tors. eta vs tors. theta energy: -233.953 Dist. restrs. and SS energy: 9.343 (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: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2700.901532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.901532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.810991 (E_RNA) where: Base-Base interactions energy: -1857.055 where: short stacking energy: -794.799 Base-Backbone interact. energy: -2.263 local terms energy: -844.492370 where: bonds (distance) C4'-P energy: -150.029 bonds (distance) P-C4' energy: -154.631 flat angles C4'-P-C4' energy: -166.071 flat angles P-C4'-P energy: -131.661 tors. eta vs tors. theta energy: -242.101 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2512.237035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.237035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.448113 (E_RNA) where: Base-Base interactions energy: -1710.213 where: short stacking energy: -722.296 Base-Backbone interact. energy: -0.757 local terms energy: -803.477866 where: bonds (distance) C4'-P energy: -140.835 bonds (distance) P-C4' energy: -146.860 flat angles C4'-P-C4' energy: -175.745 flat angles P-C4'-P energy: -116.551 tors. eta vs tors. theta energy: -223.488 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2550.811062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.811062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.052031 (E_RNA) where: Base-Base interactions energy: -1741.179 where: short stacking energy: -713.849 Base-Backbone interact. energy: -3.408 local terms energy: -808.464748 where: bonds (distance) C4'-P energy: -154.787 bonds (distance) P-C4' energy: -170.746 flat angles C4'-P-C4' energy: -172.179 flat angles P-C4'-P energy: -103.623 tors. eta vs tors. theta energy: -207.130 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2374.526435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.526435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.502938 (E_RNA) where: Base-Base interactions energy: -1647.683 where: short stacking energy: -660.226 Base-Backbone interact. energy: -3.105 local terms energy: -726.715000 where: bonds (distance) C4'-P energy: -137.501 bonds (distance) P-C4' energy: -135.721 flat angles C4'-P-C4' energy: -154.639 flat angles P-C4'-P energy: -113.117 tors. eta vs tors. theta energy: -185.737 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -2281.906990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.906990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.212603 (E_RNA) where: Base-Base interactions energy: -1548.530 where: short stacking energy: -628.972 Base-Backbone interact. energy: -5.178 local terms energy: -731.504065 where: bonds (distance) C4'-P energy: -150.518 bonds (distance) P-C4' energy: -147.720 flat angles C4'-P-C4' energy: -168.211 flat angles P-C4'-P energy: -91.190 tors. eta vs tors. theta energy: -173.866 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: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -2111.541312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.541312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.467825 (E_RNA) where: Base-Base interactions energy: -1454.799 where: short stacking energy: -624.601 Base-Backbone interact. energy: 1.918 local terms energy: -662.586527 where: bonds (distance) C4'-P energy: -115.789 bonds (distance) P-C4' energy: -129.989 flat angles C4'-P-C4' energy: -140.081 flat angles P-C4'-P energy: -112.840 tors. eta vs tors. theta energy: -163.887 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1941.887268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.887268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.443577 (E_RNA) where: Base-Base interactions energy: -1356.365 where: short stacking energy: -567.732 Base-Backbone interact. energy: -0.560 local terms energy: -592.518602 where: bonds (distance) C4'-P energy: -130.182 bonds (distance) P-C4' energy: -104.688 flat angles C4'-P-C4' energy: -120.735 flat angles P-C4'-P energy: -84.172 tors. eta vs tors. theta energy: -152.741 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: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1848.020705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.020705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.821675 (E_RNA) where: Base-Base interactions energy: -1238.816 where: short stacking energy: -497.088 Base-Backbone interact. energy: -0.890 local terms energy: -618.115859 where: bonds (distance) C4'-P energy: -122.636 bonds (distance) P-C4' energy: -142.267 flat angles C4'-P-C4' energy: -141.956 flat angles P-C4'-P energy: -90.208 tors. eta vs tors. theta energy: -121.049 Dist. restrs. and SS energy: 9.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1755.325499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.325499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.057270 (E_RNA) where: Base-Base interactions energy: -1211.651 where: short stacking energy: -480.154 Base-Backbone interact. energy: -2.056 local terms energy: -558.350036 where: bonds (distance) C4'-P energy: -133.244 bonds (distance) P-C4' energy: -129.502 flat angles C4'-P-C4' energy: -124.762 flat angles P-C4'-P energy: -60.738 tors. eta vs tors. theta energy: -110.104 Dist. restrs. and SS energy: 16.732 (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: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2764.685958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.685958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.680321 (E_RNA) where: Base-Base interactions energy: -1952.154 where: short stacking energy: -816.676 Base-Backbone interact. energy: -5.242 local terms energy: -818.284003 where: bonds (distance) C4'-P energy: -146.063 bonds (distance) P-C4' energy: -158.390 flat angles C4'-P-C4' energy: -173.590 flat angles P-C4'-P energy: -109.659 tors. eta vs tors. theta energy: -230.583 Dist. restrs. and SS energy: 10.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2676.990440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.990440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.093234 (E_RNA) where: Base-Base interactions energy: -1825.954 where: short stacking energy: -793.385 Base-Backbone interact. energy: -2.580 local terms energy: -850.559536 where: bonds (distance) C4'-P energy: -152.400 bonds (distance) P-C4' energy: -155.247 flat angles C4'-P-C4' energy: -162.446 flat angles P-C4'-P energy: -129.852 tors. eta vs tors. theta energy: -250.614 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: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2541.160343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.160343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.456282 (E_RNA) where: Base-Base interactions energy: -1745.918 where: short stacking energy: -750.450 Base-Backbone interact. energy: -4.189 local terms energy: -792.349786 where: bonds (distance) C4'-P energy: -125.304 bonds (distance) P-C4' energy: -138.432 flat angles C4'-P-C4' energy: -174.819 flat angles P-C4'-P energy: -124.409 tors. eta vs tors. theta energy: -229.386 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: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2545.777651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.777651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.915204 (E_RNA) where: Base-Base interactions energy: -1773.294 where: short stacking energy: -762.042 Base-Backbone interact. energy: 1.826 local terms energy: -776.447577 where: bonds (distance) C4'-P energy: -139.333 bonds (distance) P-C4' energy: -147.744 flat angles C4'-P-C4' energy: -154.611 flat angles P-C4'-P energy: -102.962 tors. eta vs tors. theta energy: -231.796 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2362.940379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.940379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.328567 (E_RNA) where: Base-Base interactions energy: -1640.314 where: short stacking energy: -676.294 Base-Backbone interact. energy: -1.083 local terms energy: -729.931692 where: bonds (distance) C4'-P energy: -134.370 bonds (distance) P-C4' energy: -137.754 flat angles C4'-P-C4' energy: -165.401 flat angles P-C4'-P energy: -100.458 tors. eta vs tors. theta energy: -191.949 Dist. restrs. and SS energy: 8.388 (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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -2233.433252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.433252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.651935 (E_RNA) where: Base-Base interactions energy: -1529.864 where: short stacking energy: -622.959 Base-Backbone interact. energy: 5.337 local terms energy: -717.125250 where: bonds (distance) C4'-P energy: -123.794 bonds (distance) P-C4' energy: -149.429 flat angles C4'-P-C4' energy: -156.297 flat angles P-C4'-P energy: -102.924 tors. eta vs tors. theta energy: -184.681 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2108.417669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.417669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.816266 (E_RNA) where: Base-Base interactions energy: -1441.937 where: short stacking energy: -585.133 Base-Backbone interact. energy: 2.734 local terms energy: -675.613574 where: bonds (distance) C4'-P energy: -136.377 bonds (distance) P-C4' energy: -140.616 flat angles C4'-P-C4' energy: -145.370 flat angles P-C4'-P energy: -94.416 tors. eta vs tors. theta energy: -158.836 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1944.670637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.670637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.095530 (E_RNA) where: Base-Base interactions energy: -1318.103 where: short stacking energy: -538.880 Base-Backbone interact. energy: 0.030 local terms energy: -635.022183 where: bonds (distance) C4'-P energy: -137.397 bonds (distance) P-C4' energy: -136.655 flat angles C4'-P-C4' energy: -152.354 flat angles P-C4'-P energy: -83.907 tors. eta vs tors. theta energy: -124.710 Dist. restrs. and SS energy: 8.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1832.274588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.274588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.121301 (E_RNA) where: Base-Base interactions energy: -1249.455 where: short stacking energy: -521.197 Base-Backbone interact. energy: -2.421 local terms energy: -592.246078 where: bonds (distance) C4'-P energy: -134.564 bonds (distance) P-C4' energy: -114.544 flat angles C4'-P-C4' energy: -147.983 flat angles P-C4'-P energy: -61.972 tors. eta vs tors. theta energy: -133.183 Dist. restrs. and SS energy: 11.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1734.307298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.307298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.560501 (E_RNA) where: Base-Base interactions energy: -1204.037 where: short stacking energy: -497.257 Base-Backbone interact. energy: -1.112 local terms energy: -547.411325 where: bonds (distance) C4'-P energy: -105.052 bonds (distance) P-C4' energy: -132.141 flat angles C4'-P-C4' energy: -128.225 flat angles P-C4'-P energy: -68.878 tors. eta vs tors. theta energy: -113.116 Dist. restrs. and SS energy: 18.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2795.976019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.976019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.988077 (E_RNA) where: Base-Base interactions energy: -1949.532 where: short stacking energy: -794.980 Base-Backbone interact. energy: -2.207 local terms energy: -852.249309 where: bonds (distance) C4'-P energy: -148.388 bonds (distance) P-C4' energy: -153.846 flat angles C4'-P-C4' energy: -176.561 flat angles P-C4'-P energy: -127.233 tors. eta vs tors. theta energy: -246.223 Dist. restrs. and SS energy: 8.012 (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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2696.720629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.720629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.048271 (E_RNA) where: Base-Base interactions energy: -1849.682 where: short stacking energy: -774.096 Base-Backbone interact. energy: -2.417 local terms energy: -846.949753 where: bonds (distance) C4'-P energy: -164.455 bonds (distance) P-C4' energy: -168.686 flat angles C4'-P-C4' energy: -166.220 flat angles P-C4'-P energy: -106.806 tors. eta vs tors. theta energy: -240.783 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2535.418358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.418358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.792915 (E_RNA) where: Base-Base interactions energy: -1747.523 where: short stacking energy: -736.027 Base-Backbone interact. energy: -3.889 local terms energy: -787.381338 where: bonds (distance) C4'-P energy: -134.728 bonds (distance) P-C4' energy: -157.045 flat angles C4'-P-C4' energy: -163.283 flat angles P-C4'-P energy: -123.122 tors. eta vs tors. theta energy: -209.202 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: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2502.106021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.106021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.984368 (E_RNA) where: Base-Base interactions energy: -1719.413 where: short stacking energy: -748.742 Base-Backbone interact. energy: -5.406 local terms energy: -780.165042 where: bonds (distance) C4'-P energy: -133.260 bonds (distance) P-C4' energy: -142.929 flat angles C4'-P-C4' energy: -169.845 flat angles P-C4'-P energy: -108.836 tors. eta vs tors. theta energy: -225.295 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -2406.292380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.292380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.299949 (E_RNA) where: Base-Base interactions energy: -1697.179 where: short stacking energy: -681.282 Base-Backbone interact. energy: -0.928 local terms energy: -715.192587 where: bonds (distance) C4'-P energy: -143.015 bonds (distance) P-C4' energy: -119.094 flat angles C4'-P-C4' energy: -172.224 flat angles P-C4'-P energy: -106.366 tors. eta vs tors. theta energy: -174.494 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -2228.726589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.726589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.261047 (E_RNA) where: Base-Base interactions energy: -1535.884 where: short stacking energy: -651.732 Base-Backbone interact. energy: -0.936 local terms energy: -700.441074 where: bonds (distance) C4'-P energy: -120.843 bonds (distance) P-C4' energy: -135.884 flat angles C4'-P-C4' energy: -160.641 flat angles P-C4'-P energy: -92.085 tors. eta vs tors. theta energy: -190.987 Dist. restrs. and SS energy: 8.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -2129.201638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.201638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.509361 (E_RNA) where: Base-Base interactions energy: -1468.871 where: short stacking energy: -611.749 Base-Backbone interact. energy: 0.512 local terms energy: -664.150641 where: bonds (distance) C4'-P energy: -123.474 bonds (distance) P-C4' energy: -145.362 flat angles C4'-P-C4' energy: -146.642 flat angles P-C4'-P energy: -82.504 tors. eta vs tors. theta energy: -166.170 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1883.678328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.678328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.413061 (E_RNA) where: Base-Base interactions energy: -1246.319 where: short stacking energy: -523.518 Base-Backbone interact. energy: -1.825 local terms energy: -642.269957 where: bonds (distance) C4'-P energy: -120.163 bonds (distance) P-C4' energy: -143.700 flat angles C4'-P-C4' energy: -144.969 flat angles P-C4'-P energy: -103.144 tors. eta vs tors. theta energy: -130.294 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1871.718923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.718923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.313954 (E_RNA) where: Base-Base interactions energy: -1280.289 where: short stacking energy: -518.568 Base-Backbone interact. energy: -3.493 local terms energy: -602.532322 where: bonds (distance) C4'-P energy: -128.668 bonds (distance) P-C4' energy: -124.489 flat angles C4'-P-C4' energy: -137.899 flat angles P-C4'-P energy: -67.839 tors. eta vs tors. theta energy: -143.638 Dist. restrs. and SS energy: 14.595 (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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1769.364256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.364256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.358199 (E_RNA) where: Base-Base interactions energy: -1222.209 where: short stacking energy: -495.027 Base-Backbone interact. energy: -6.511 local terms energy: -554.638033 where: bonds (distance) C4'-P energy: -101.734 bonds (distance) P-C4' energy: -133.307 flat angles C4'-P-C4' energy: -131.227 flat angles P-C4'-P energy: -81.457 tors. eta vs tors. theta energy: -106.913 Dist. restrs. and SS energy: 13.994 (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: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2758.888552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.888552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.511094 (E_RNA) where: Base-Base interactions energy: -1916.786 where: short stacking energy: -790.167 Base-Backbone interact. energy: -6.111 local terms energy: -847.613640 where: bonds (distance) C4'-P energy: -165.178 bonds (distance) P-C4' energy: -158.395 flat angles C4'-P-C4' energy: -180.659 flat angles P-C4'-P energy: -113.942 tors. eta vs tors. theta energy: -229.440 Dist. restrs. and SS energy: 11.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2690.804724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.804724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.419869 (E_RNA) where: Base-Base interactions energy: -1875.496 where: short stacking energy: -792.129 Base-Backbone interact. energy: 5.225 local terms energy: -825.148745 where: bonds (distance) C4'-P energy: -149.034 bonds (distance) P-C4' energy: -152.889 flat angles C4'-P-C4' energy: -175.955 flat angles P-C4'-P energy: -111.737 tors. eta vs tors. theta energy: -235.534 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2539.664588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.664588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.620997 (E_RNA) where: Base-Base interactions energy: -1735.633 where: short stacking energy: -730.700 Base-Backbone interact. energy: -1.368 local terms energy: -804.619450 where: bonds (distance) C4'-P energy: -156.804 bonds (distance) P-C4' energy: -152.003 flat angles C4'-P-C4' energy: -169.911 flat angles P-C4'-P energy: -113.170 tors. eta vs tors. theta energy: -212.731 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2526.703952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.703952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.248978 (E_RNA) where: Base-Base interactions energy: -1751.701 where: short stacking energy: -736.282 Base-Backbone interact. energy: -2.829 local terms energy: -773.719515 where: bonds (distance) C4'-P energy: -149.205 bonds (distance) P-C4' energy: -146.402 flat angles C4'-P-C4' energy: -149.566 flat angles P-C4'-P energy: -101.896 tors. eta vs tors. theta energy: -226.650 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: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2440.815593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.815593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.849641 (E_RNA) where: Base-Base interactions energy: -1706.012 where: short stacking energy: -681.432 Base-Backbone interact. energy: -1.630 local terms energy: -739.207861 where: bonds (distance) C4'-P energy: -134.749 bonds (distance) P-C4' energy: -144.071 flat angles C4'-P-C4' energy: -155.304 flat angles P-C4'-P energy: -114.940 tors. eta vs tors. theta energy: -190.144 Dist. restrs. and SS energy: 6.034 (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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2229.663861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.663861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.344099 (E_RNA) where: Base-Base interactions energy: -1532.036 where: short stacking energy: -636.353 Base-Backbone interact. energy: 0.098 local terms energy: -703.405929 where: bonds (distance) C4'-P energy: -126.144 bonds (distance) P-C4' energy: -135.020 flat angles C4'-P-C4' energy: -159.574 flat angles P-C4'-P energy: -85.797 tors. eta vs tors. theta energy: -196.872 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -2136.578978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.578978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.579916 (E_RNA) where: Base-Base interactions energy: -1463.030 where: short stacking energy: -631.645 Base-Backbone interact. energy: 4.816 local terms energy: -690.366121 where: bonds (distance) C4'-P energy: -125.905 bonds (distance) P-C4' energy: -142.136 flat angles C4'-P-C4' energy: -162.432 flat angles P-C4'-P energy: -89.212 tors. eta vs tors. theta energy: -170.681 Dist. restrs. and SS energy: 12.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1865.488195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.488195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.788271 (E_RNA) where: Base-Base interactions energy: -1298.618 where: short stacking energy: -511.195 Base-Backbone interact. energy: -2.846 local terms energy: -572.323840 where: bonds (distance) C4'-P energy: -110.773 bonds (distance) P-C4' energy: -134.289 flat angles C4'-P-C4' energy: -134.170 flat angles P-C4'-P energy: -70.217 tors. eta vs tors. theta energy: -122.874 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1839.862572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.862572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.981657 (E_RNA) where: Base-Base interactions energy: -1256.364 where: short stacking energy: -507.192 Base-Backbone interact. energy: 0.150 local terms energy: -595.766942 where: bonds (distance) C4'-P energy: -115.439 bonds (distance) P-C4' energy: -135.459 flat angles C4'-P-C4' energy: -124.560 flat angles P-C4'-P energy: -93.213 tors. eta vs tors. theta energy: -127.096 Dist. restrs. and SS energy: 12.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1718.331828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.331828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.859291 (E_RNA) where: Base-Base interactions energy: -1198.097 where: short stacking energy: -488.819 Base-Backbone interact. energy: -4.544 local terms energy: -528.219213 where: bonds (distance) C4'-P energy: -112.119 bonds (distance) P-C4' energy: -117.998 flat angles C4'-P-C4' energy: -117.817 flat angles P-C4'-P energy: -60.637 tors. eta vs tors. theta energy: -119.648 Dist. restrs. and SS energy: 12.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2748.818713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.818713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.610775 (E_RNA) where: Base-Base interactions energy: -1911.553 where: short stacking energy: -793.823 Base-Backbone interact. energy: -6.214 local terms energy: -840.843908 where: bonds (distance) C4'-P energy: -156.915 bonds (distance) P-C4' energy: -164.457 flat angles C4'-P-C4' energy: -167.173 flat angles P-C4'-P energy: -112.776 tors. eta vs tors. theta energy: -239.523 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2692.434599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.434599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.938001 (E_RNA) where: Base-Base interactions energy: -1843.070 where: short stacking energy: -798.079 Base-Backbone interact. energy: 0.781 local terms energy: -852.649176 where: bonds (distance) C4'-P energy: -153.685 bonds (distance) P-C4' energy: -166.099 flat angles C4'-P-C4' energy: -184.629 flat angles P-C4'-P energy: -109.879 tors. eta vs tors. theta energy: -238.357 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2536.162737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.162737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.383399 (E_RNA) where: Base-Base interactions energy: -1730.013 where: short stacking energy: -738.260 Base-Backbone interact. energy: -0.321 local terms energy: -808.048609 where: bonds (distance) C4'-P energy: -153.390 bonds (distance) P-C4' energy: -163.561 flat angles C4'-P-C4' energy: -174.327 flat angles P-C4'-P energy: -105.768 tors. eta vs tors. theta energy: -211.002 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: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2530.166430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.166430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.544553 (E_RNA) where: Base-Base interactions energy: -1742.390 where: short stacking energy: -759.287 Base-Backbone interact. energy: 0.103 local terms energy: -790.257557 where: bonds (distance) C4'-P energy: -150.100 bonds (distance) P-C4' energy: -137.958 flat angles C4'-P-C4' energy: -166.832 flat angles P-C4'-P energy: -112.992 tors. eta vs tors. theta energy: -222.376 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2437.856696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.856696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.828095 (E_RNA) where: Base-Base interactions energy: -1734.765 where: short stacking energy: -690.703 Base-Backbone interact. energy: -3.675 local terms energy: -703.388707 where: bonds (distance) C4'-P energy: -121.176 bonds (distance) P-C4' energy: -127.992 flat angles C4'-P-C4' energy: -173.876 flat angles P-C4'-P energy: -102.660 tors. eta vs tors. theta energy: -177.685 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -2212.196897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.196897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.141164 (E_RNA) where: Base-Base interactions energy: -1535.618 where: short stacking energy: -616.317 Base-Backbone interact. energy: -2.342 local terms energy: -681.180300 where: bonds (distance) C4'-P energy: -130.830 bonds (distance) P-C4' energy: -145.622 flat angles C4'-P-C4' energy: -143.008 flat angles P-C4'-P energy: -93.427 tors. eta vs tors. theta energy: -168.293 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2131.835624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.835624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.289244 (E_RNA) where: Base-Base interactions energy: -1472.456 where: short stacking energy: -588.792 Base-Backbone interact. energy: 1.939 local terms energy: -666.772237 where: bonds (distance) C4'-P energy: -139.204 bonds (distance) P-C4' energy: -125.225 flat angles C4'-P-C4' energy: -147.903 flat angles P-C4'-P energy: -83.799 tors. eta vs tors. theta energy: -170.641 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: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1936.720486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.720486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.417147 (E_RNA) where: Base-Base interactions energy: -1320.659 where: short stacking energy: -534.399 Base-Backbone interact. energy: 2.069 local terms energy: -622.827574 where: bonds (distance) C4'-P energy: -136.053 bonds (distance) P-C4' energy: -128.601 flat angles C4'-P-C4' energy: -157.646 flat angles P-C4'-P energy: -69.454 tors. eta vs tors. theta energy: -131.074 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1812.168234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.168234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.035836 (E_RNA) where: Base-Base interactions energy: -1252.327 where: short stacking energy: -500.993 Base-Backbone interact. energy: 0.603 local terms energy: -577.311878 where: bonds (distance) C4'-P energy: -128.688 bonds (distance) P-C4' energy: -111.564 flat angles C4'-P-C4' energy: -139.737 flat angles P-C4'-P energy: -62.113 tors. eta vs tors. theta energy: -135.210 Dist. restrs. and SS energy: 16.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1695.292804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.292804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.333187 (E_RNA) where: Base-Base interactions energy: -1205.720 where: short stacking energy: -474.792 Base-Backbone interact. energy: 2.429 local terms energy: -518.041768 where: bonds (distance) C4'-P energy: -113.212 bonds (distance) P-C4' energy: -110.563 flat angles C4'-P-C4' energy: -113.626 flat angles P-C4'-P energy: -68.532 tors. eta vs tors. theta energy: -112.109 Dist. restrs. and SS energy: 26.040 (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: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2775.998361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.998361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.562651 (E_RNA) where: Base-Base interactions energy: -1930.546 where: short stacking energy: -766.402 Base-Backbone interact. energy: -4.516 local terms energy: -851.500883 where: bonds (distance) C4'-P energy: -153.893 bonds (distance) P-C4' energy: -163.786 flat angles C4'-P-C4' energy: -175.299 flat angles P-C4'-P energy: -125.846 tors. eta vs tors. theta energy: -232.677 Dist. restrs. and SS energy: 10.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2693.810588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.810588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.944969 (E_RNA) where: Base-Base interactions energy: -1856.896 where: short stacking energy: -786.063 Base-Backbone interact. energy: -2.490 local terms energy: -837.558473 where: bonds (distance) C4'-P energy: -146.023 bonds (distance) P-C4' energy: -150.269 flat angles C4'-P-C4' energy: -169.411 flat angles P-C4'-P energy: -130.560 tors. eta vs tors. theta energy: -241.295 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2571.429650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.429650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.055400 (E_RNA) where: Base-Base interactions energy: -1763.920 where: short stacking energy: -756.829 Base-Backbone interact. energy: -4.090 local terms energy: -807.045583 where: bonds (distance) C4'-P energy: -149.732 bonds (distance) P-C4' energy: -144.507 flat angles C4'-P-C4' energy: -169.555 flat angles P-C4'-P energy: -121.103 tors. eta vs tors. theta energy: -222.148 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: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2502.693664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.693664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.158310 (E_RNA) where: Base-Base interactions energy: -1733.902 where: short stacking energy: -732.009 Base-Backbone interact. energy: -2.009 local terms energy: -769.247168 where: bonds (distance) C4'-P energy: -141.693 bonds (distance) P-C4' energy: -137.622 flat angles C4'-P-C4' energy: -169.200 flat angles P-C4'-P energy: -106.437 tors. eta vs tors. theta energy: -214.295 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2437.291897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.291897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.119830 (E_RNA) where: Base-Base interactions energy: -1717.183 where: short stacking energy: -674.474 Base-Backbone interact. energy: 1.095 local terms energy: -724.030871 where: bonds (distance) C4'-P energy: -125.891 bonds (distance) P-C4' energy: -144.670 flat angles C4'-P-C4' energy: -156.396 flat angles P-C4'-P energy: -112.210 tors. eta vs tors. theta energy: -184.865 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2243.961954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.961954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.298013 (E_RNA) where: Base-Base interactions energy: -1508.850 where: short stacking energy: -651.992 Base-Backbone interact. energy: -0.905 local terms energy: -742.542571 where: bonds (distance) C4'-P energy: -128.360 bonds (distance) P-C4' energy: -137.031 flat angles C4'-P-C4' energy: -173.319 flat angles P-C4'-P energy: -100.586 tors. eta vs tors. theta energy: -203.247 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -2128.260124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.260124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.445547 (E_RNA) where: Base-Base interactions energy: -1450.665 where: short stacking energy: -583.025 Base-Backbone interact. energy: -1.152 local terms energy: -685.628678 where: bonds (distance) C4'-P energy: -144.034 bonds (distance) P-C4' energy: -137.679 flat angles C4'-P-C4' energy: -136.399 flat angles P-C4'-P energy: -93.602 tors. eta vs tors. theta energy: -173.915 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1934.966136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.966136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.216581 (E_RNA) where: Base-Base interactions energy: -1313.366 where: short stacking energy: -519.449 Base-Backbone interact. energy: -3.473 local terms energy: -622.377898 where: bonds (distance) C4'-P energy: -115.501 bonds (distance) P-C4' energy: -150.631 flat angles C4'-P-C4' energy: -152.932 flat angles P-C4'-P energy: -67.139 tors. eta vs tors. theta energy: -136.174 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: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1834.869232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.869232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.222718 (E_RNA) where: Base-Base interactions energy: -1215.637 where: short stacking energy: -504.365 Base-Backbone interact. energy: 4.070 local terms energy: -638.656019 where: bonds (distance) C4'-P energy: -132.032 bonds (distance) P-C4' energy: -142.774 flat angles C4'-P-C4' energy: -135.365 flat angles P-C4'-P energy: -90.515 tors. eta vs tors. theta energy: -137.970 Dist. restrs. and SS energy: 15.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1770.806221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.806221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.588388 (E_RNA) where: Base-Base interactions energy: -1220.411 where: short stacking energy: -507.208 Base-Backbone interact. energy: 1.873 local terms energy: -566.049882 where: bonds (distance) C4'-P energy: -127.105 bonds (distance) P-C4' energy: -129.356 flat angles C4'-P-C4' energy: -122.274 flat angles P-C4'-P energy: -59.108 tors. eta vs tors. theta energy: -128.207 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2777.117900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.117900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.564367 (E_RNA) where: Base-Base interactions energy: -1941.550 where: short stacking energy: -783.587 Base-Backbone interact. energy: -8.090 local terms energy: -836.923575 where: bonds (distance) C4'-P energy: -151.771 bonds (distance) P-C4' energy: -161.127 flat angles C4'-P-C4' energy: -169.894 flat angles P-C4'-P energy: -119.546 tors. eta vs tors. theta energy: -234.585 Dist. restrs. and SS energy: 9.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2671.373444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.373444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.967211 (E_RNA) where: Base-Base interactions energy: -1853.487 where: short stacking energy: -816.678 Base-Backbone interact. energy: -2.077 local terms energy: -817.403804 where: bonds (distance) C4'-P energy: -132.451 bonds (distance) P-C4' energy: -137.848 flat angles C4'-P-C4' energy: -186.054 flat angles P-C4'-P energy: -117.436 tors. eta vs tors. theta energy: -243.615 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: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2605.427681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.427681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.068862 (E_RNA) where: Base-Base interactions energy: -1798.508 where: short stacking energy: -762.858 Base-Backbone interact. energy: -1.361 local terms energy: -808.199111 where: bonds (distance) C4'-P energy: -143.415 bonds (distance) P-C4' energy: -141.808 flat angles C4'-P-C4' energy: -172.504 flat angles P-C4'-P energy: -122.454 tors. eta vs tors. theta energy: -228.019 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: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2499.194417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.194417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.148046 (E_RNA) where: Base-Base interactions energy: -1689.884 where: short stacking energy: -705.838 Base-Backbone interact. energy: -2.410 local terms energy: -809.854386 where: bonds (distance) C4'-P energy: -157.222 bonds (distance) P-C4' energy: -147.745 flat angles C4'-P-C4' energy: -172.544 flat angles P-C4'-P energy: -111.240 tors. eta vs tors. theta energy: -221.102 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: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2451.299893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.299893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.107595 (E_RNA) where: Base-Base interactions energy: -1747.859 where: short stacking energy: -706.902 Base-Backbone interact. energy: 2.446 local terms energy: -708.695422 where: bonds (distance) C4'-P energy: -119.565 bonds (distance) P-C4' energy: -143.392 flat angles C4'-P-C4' energy: -149.331 flat angles P-C4'-P energy: -92.251 tors. eta vs tors. theta energy: -204.157 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -2260.828972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.828972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.742665 (E_RNA) where: Base-Base interactions energy: -1552.794 where: short stacking energy: -652.910 Base-Backbone interact. energy: -0.325 local terms energy: -714.623872 where: bonds (distance) C4'-P energy: -123.728 bonds (distance) P-C4' energy: -143.629 flat angles C4'-P-C4' energy: -163.445 flat angles P-C4'-P energy: -103.523 tors. eta vs tors. theta energy: -180.299 Dist. restrs. and SS energy: 6.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -2091.837816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.837816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.190368 (E_RNA) where: Base-Base interactions energy: -1412.479 where: short stacking energy: -589.484 Base-Backbone interact. energy: -0.584 local terms energy: -688.127638 where: bonds (distance) C4'-P energy: -134.422 bonds (distance) P-C4' energy: -145.641 flat angles C4'-P-C4' energy: -138.020 flat angles P-C4'-P energy: -87.843 tors. eta vs tors. theta energy: -182.201 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1935.972733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.972733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.199036 (E_RNA) where: Base-Base interactions energy: -1297.707 where: short stacking energy: -539.704 Base-Backbone interact. energy: -4.730 local terms energy: -639.762698 where: bonds (distance) C4'-P energy: -127.613 bonds (distance) P-C4' energy: -143.029 flat angles C4'-P-C4' energy: -158.821 flat angles P-C4'-P energy: -69.794 tors. eta vs tors. theta energy: -140.507 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1821.508731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.508731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.043375 (E_RNA) where: Base-Base interactions energy: -1233.941 where: short stacking energy: -507.958 Base-Backbone interact. energy: 1.277 local terms energy: -602.379350 where: bonds (distance) C4'-P energy: -121.468 bonds (distance) P-C4' energy: -134.961 flat angles C4'-P-C4' energy: -122.782 flat angles P-C4'-P energy: -82.260 tors. eta vs tors. theta energy: -140.908 Dist. restrs. and SS energy: 13.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1757.319886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.319886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.912621 (E_RNA) where: Base-Base interactions energy: -1212.051 where: short stacking energy: -497.064 Base-Backbone interact. energy: 1.477 local terms energy: -558.338654 where: bonds (distance) C4'-P energy: -109.724 bonds (distance) P-C4' energy: -100.422 flat angles C4'-P-C4' energy: -143.364 flat angles P-C4'-P energy: -87.446 tors. eta vs tors. theta energy: -117.383 Dist. restrs. and SS energy: 11.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2770.124226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.124226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.321518 (E_RNA) where: Base-Base interactions energy: -1928.586 where: short stacking energy: -781.182 Base-Backbone interact. energy: -7.307 local terms energy: -845.428360 where: bonds (distance) C4'-P energy: -158.006 bonds (distance) P-C4' energy: -148.676 flat angles C4'-P-C4' energy: -188.979 flat angles P-C4'-P energy: -114.345 tors. eta vs tors. theta energy: -235.422 Dist. restrs. and SS energy: 11.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2652.460400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.460400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.078125 (E_RNA) where: Base-Base interactions energy: -1821.063 where: short stacking energy: -785.957 Base-Backbone interact. energy: -5.816 local terms energy: -829.199124 where: bonds (distance) C4'-P energy: -140.618 bonds (distance) P-C4' energy: -149.562 flat angles C4'-P-C4' energy: -178.686 flat angles P-C4'-P energy: -119.172 tors. eta vs tors. theta energy: -241.161 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: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2614.986219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.986219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.858177 (E_RNA) where: Base-Base interactions energy: -1814.199 where: short stacking energy: -750.429 Base-Backbone interact. energy: -2.394 local terms energy: -802.265137 where: bonds (distance) C4'-P energy: -149.938 bonds (distance) P-C4' energy: -156.977 flat angles C4'-P-C4' energy: -175.024 flat angles P-C4'-P energy: -96.392 tors. eta vs tors. theta energy: -223.934 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2539.876615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.876615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.940535 (E_RNA) where: Base-Base interactions energy: -1756.211 where: short stacking energy: -732.809 Base-Backbone interact. energy: 1.174 local terms energy: -785.903598 where: bonds (distance) C4'-P energy: -139.336 bonds (distance) P-C4' energy: -147.158 flat angles C4'-P-C4' energy: -167.806 flat angles P-C4'-P energy: -114.300 tors. eta vs tors. theta energy: -217.303 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: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -2429.436934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.436934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.947073 (E_RNA) where: Base-Base interactions energy: -1714.115 where: short stacking energy: -669.748 Base-Backbone interact. energy: -3.218 local terms energy: -715.613701 where: bonds (distance) C4'-P energy: -113.022 bonds (distance) P-C4' energy: -137.068 flat angles C4'-P-C4' energy: -152.685 flat angles P-C4'-P energy: -117.050 tors. eta vs tors. theta energy: -195.788 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2275.623922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.623922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.072736 (E_RNA) where: Base-Base interactions energy: -1562.468 where: short stacking energy: -655.994 Base-Backbone interact. energy: 4.574 local terms energy: -726.178309 where: bonds (distance) C4'-P energy: -142.406 bonds (distance) P-C4' energy: -147.312 flat angles C4'-P-C4' energy: -153.411 flat angles P-C4'-P energy: -81.192 tors. eta vs tors. theta energy: -201.857 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -2051.799117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.799117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.652244 (E_RNA) where: Base-Base interactions energy: -1407.130 where: short stacking energy: -595.105 Base-Backbone interact. energy: -2.646 local terms energy: -649.876169 where: bonds (distance) C4'-P energy: -139.171 bonds (distance) P-C4' energy: -122.303 flat angles C4'-P-C4' energy: -131.612 flat angles P-C4'-P energy: -99.570 tors. eta vs tors. theta energy: -157.220 Dist. restrs. and SS energy: 7.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1911.065585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.065585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.366370 (E_RNA) where: Base-Base interactions energy: -1303.833 where: short stacking energy: -537.870 Base-Backbone interact. energy: 9.626 local terms energy: -623.159551 where: bonds (distance) C4'-P energy: -129.176 bonds (distance) P-C4' energy: -139.862 flat angles C4'-P-C4' energy: -144.481 flat angles P-C4'-P energy: -79.293 tors. eta vs tors. theta energy: -130.348 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: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1861.127342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.127342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.138025 (E_RNA) where: Base-Base interactions energy: -1284.748 where: short stacking energy: -516.037 Base-Backbone interact. energy: -2.087 local terms energy: -586.303563 where: bonds (distance) C4'-P energy: -119.736 bonds (distance) P-C4' energy: -119.245 flat angles C4'-P-C4' energy: -133.376 flat angles P-C4'-P energy: -79.128 tors. eta vs tors. theta energy: -134.819 Dist. restrs. and SS energy: 12.011 (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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1753.371315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.371315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.658569 (E_RNA) where: Base-Base interactions energy: -1179.135 where: short stacking energy: -479.597 Base-Backbone interact. energy: 5.618 local terms energy: -591.140868 where: bonds (distance) C4'-P energy: -125.830 bonds (distance) P-C4' energy: -112.280 flat angles C4'-P-C4' energy: -133.440 flat angles P-C4'-P energy: -97.838 tors. eta vs tors. theta energy: -121.754 Dist. restrs. and SS energy: 11.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2784.933772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.933772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.194262 (E_RNA) where: Base-Base interactions energy: -1929.944 where: short stacking energy: -788.763 Base-Backbone interact. energy: -5.117 local terms energy: -859.132866 where: bonds (distance) C4'-P energy: -158.862 bonds (distance) P-C4' energy: -156.907 flat angles C4'-P-C4' energy: -180.095 flat angles P-C4'-P energy: -121.859 tors. eta vs tors. theta energy: -241.410 Dist. restrs. and SS energy: 9.260 (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: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2637.876918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.876918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.341991 (E_RNA) where: Base-Base interactions energy: -1817.043 where: short stacking energy: -764.704 Base-Backbone interact. energy: -4.492 local terms energy: -817.807391 where: bonds (distance) C4'-P energy: -143.008 bonds (distance) P-C4' energy: -157.852 flat angles C4'-P-C4' energy: -173.729 flat angles P-C4'-P energy: -124.273 tors. eta vs tors. theta energy: -218.946 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: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2682.589095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.589095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.800237 (E_RNA) where: Base-Base interactions energy: -1849.360 where: short stacking energy: -767.593 Base-Backbone interact. energy: -1.138 local terms energy: -834.302050 where: bonds (distance) C4'-P energy: -154.450 bonds (distance) P-C4' energy: -153.741 flat angles C4'-P-C4' energy: -168.094 flat angles P-C4'-P energy: -117.534 tors. eta vs tors. theta energy: -240.483 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2476.228135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.228135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.276620 (E_RNA) where: Base-Base interactions energy: -1715.322 where: short stacking energy: -747.777 Base-Backbone interact. energy: -3.831 local terms energy: -759.123987 where: bonds (distance) C4'-P energy: -142.374 bonds (distance) P-C4' energy: -141.523 flat angles C4'-P-C4' energy: -164.550 flat angles P-C4'-P energy: -97.750 tors. eta vs tors. theta energy: -212.926 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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2451.732244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.732244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.904686 (E_RNA) where: Base-Base interactions energy: -1766.988 where: short stacking energy: -688.275 Base-Backbone interact. energy: -4.430 local terms energy: -685.487184 where: bonds (distance) C4'-P energy: -136.667 bonds (distance) P-C4' energy: -123.426 flat angles C4'-P-C4' energy: -145.725 flat angles P-C4'-P energy: -91.091 tors. eta vs tors. theta energy: -188.578 Dist. restrs. and SS energy: 5.172 (S_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: 395 Temperature: 1.150000 Total energy: -2288.840524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.840524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.943860 (E_RNA) where: Base-Base interactions energy: -1580.550 where: short stacking energy: -664.244 Base-Backbone interact. energy: -3.530 local terms energy: -709.864497 where: bonds (distance) C4'-P energy: -131.203 bonds (distance) P-C4' energy: -139.302 flat angles C4'-P-C4' energy: -141.636 flat angles P-C4'-P energy: -96.257 tors. eta vs tors. theta energy: -201.467 Dist. restrs. and SS energy: 5.103 (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: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -2096.272315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.272315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.716182 (E_RNA) where: Base-Base interactions energy: -1432.791 where: short stacking energy: -593.787 Base-Backbone interact. energy: 0.565 local terms energy: -669.490058 where: bonds (distance) C4'-P energy: -131.056 bonds (distance) P-C4' energy: -133.567 flat angles C4'-P-C4' energy: -161.374 flat angles P-C4'-P energy: -87.555 tors. eta vs tors. theta energy: -155.938 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1896.035998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.035998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.447636 (E_RNA) where: Base-Base interactions energy: -1322.278 where: short stacking energy: -544.415 Base-Backbone interact. energy: -1.606 local terms energy: -578.563021 where: bonds (distance) C4'-P energy: -100.357 bonds (distance) P-C4' energy: -126.162 flat angles C4'-P-C4' energy: -130.399 flat angles P-C4'-P energy: -81.696 tors. eta vs tors. theta energy: -139.949 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1819.224634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.224634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.906218 (E_RNA) where: Base-Base interactions energy: -1265.175 where: short stacking energy: -543.190 Base-Backbone interact. energy: 1.349 local terms energy: -570.080610 where: bonds (distance) C4'-P energy: -122.424 bonds (distance) P-C4' energy: -125.869 flat angles C4'-P-C4' energy: -120.657 flat angles P-C4'-P energy: -76.382 tors. eta vs tors. theta energy: -124.749 Dist. restrs. and SS energy: 14.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1715.047624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.047624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.656312 (E_RNA) where: Base-Base interactions energy: -1159.489 where: short stacking energy: -472.226 Base-Backbone interact. energy: -0.573 local terms energy: -572.594999 where: bonds (distance) C4'-P energy: -116.258 bonds (distance) P-C4' energy: -126.011 flat angles C4'-P-C4' energy: -121.330 flat angles P-C4'-P energy: -93.521 tors. eta vs tors. theta energy: -115.475 Dist. restrs. and SS energy: 17.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2796.926759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.926759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.695801 (E_RNA) where: Base-Base interactions energy: -1936.529 where: short stacking energy: -816.452 Base-Backbone interact. energy: -3.246 local terms energy: -868.920506 where: bonds (distance) C4'-P energy: -147.145 bonds (distance) P-C4' energy: -156.769 flat angles C4'-P-C4' energy: -190.721 flat angles P-C4'-P energy: -122.240 tors. eta vs tors. theta energy: -252.045 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2632.348714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.348714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.101182 (E_RNA) where: Base-Base interactions energy: -1788.703 where: short stacking energy: -783.223 Base-Backbone interact. energy: -4.701 local terms energy: -840.696388 where: bonds (distance) C4'-P energy: -149.228 bonds (distance) P-C4' energy: -156.634 flat angles C4'-P-C4' energy: -175.259 flat angles P-C4'-P energy: -124.458 tors. eta vs tors. theta energy: -235.117 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: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2594.037011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.037011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.722787 (E_RNA) where: Base-Base interactions energy: -1780.897 where: short stacking energy: -750.642 Base-Backbone interact. energy: -2.472 local terms energy: -813.354045 where: bonds (distance) C4'-P energy: -144.559 bonds (distance) P-C4' energy: -158.714 flat angles C4'-P-C4' energy: -160.544 flat angles P-C4'-P energy: -129.792 tors. eta vs tors. theta energy: -219.745 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2465.008453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.008453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.957236 (E_RNA) where: Base-Base interactions energy: -1691.546 where: short stacking energy: -712.007 Base-Backbone interact. energy: -2.324 local terms energy: -773.086992 where: bonds (distance) C4'-P energy: -149.801 bonds (distance) P-C4' energy: -141.803 flat angles C4'-P-C4' energy: -159.892 flat angles P-C4'-P energy: -114.230 tors. eta vs tors. theta energy: -207.362 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2379.570941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.570941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.017335 (E_RNA) where: Base-Base interactions energy: -1671.194 where: short stacking energy: -669.642 Base-Backbone interact. energy: 1.992 local terms energy: -714.815720 where: bonds (distance) C4'-P energy: -120.371 bonds (distance) P-C4' energy: -141.153 flat angles C4'-P-C4' energy: -147.821 flat angles P-C4'-P energy: -113.763 tors. eta vs tors. theta energy: -191.708 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2255.156750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.156750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.639708 (E_RNA) where: Base-Base interactions energy: -1560.341 where: short stacking energy: -643.477 Base-Backbone interact. energy: -3.517 local terms energy: -696.781717 where: bonds (distance) C4'-P energy: -132.547 bonds (distance) P-C4' energy: -147.753 flat angles C4'-P-C4' energy: -150.728 flat angles P-C4'-P energy: -90.797 tors. eta vs tors. theta energy: -174.957 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -2065.699533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.699533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.943899 (E_RNA) where: Base-Base interactions energy: -1400.352 where: short stacking energy: -590.825 Base-Backbone interact. energy: -1.413 local terms energy: -674.178708 where: bonds (distance) C4'-P energy: -132.337 bonds (distance) P-C4' energy: -123.653 flat angles C4'-P-C4' energy: -150.893 flat angles P-C4'-P energy: -100.819 tors. eta vs tors. theta energy: -166.477 Dist. restrs. and SS energy: 10.244 (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: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1885.350356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.350356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.434088 (E_RNA) where: Base-Base interactions energy: -1286.792 where: short stacking energy: -506.166 Base-Backbone interact. energy: -4.423 local terms energy: -598.218952 where: bonds (distance) C4'-P energy: -136.162 bonds (distance) P-C4' energy: -120.490 flat angles C4'-P-C4' energy: -137.685 flat angles P-C4'-P energy: -85.529 tors. eta vs tors. theta energy: -118.353 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1845.148135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.148135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.929208 (E_RNA) where: Base-Base interactions energy: -1242.094 where: short stacking energy: -508.994 Base-Backbone interact. energy: -1.254 local terms energy: -614.581757 where: bonds (distance) C4'-P energy: -138.220 bonds (distance) P-C4' energy: -136.146 flat angles C4'-P-C4' energy: -128.577 flat angles P-C4'-P energy: -81.267 tors. eta vs tors. theta energy: -130.371 Dist. restrs. and SS energy: 12.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1682.274984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.274984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.474808 (E_RNA) where: Base-Base interactions energy: -1187.176 where: short stacking energy: -483.816 Base-Backbone interact. energy: 2.370 local terms energy: -513.668985 where: bonds (distance) C4'-P energy: -108.450 bonds (distance) P-C4' energy: -102.460 flat angles C4'-P-C4' energy: -118.490 flat angles P-C4'-P energy: -84.918 tors. eta vs tors. theta energy: -99.350 Dist. restrs. and SS energy: 16.200 (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: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2777.865641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.865641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.274775 (E_RNA) where: Base-Base interactions energy: -1918.363 where: short stacking energy: -766.859 Base-Backbone interact. energy: -1.434 local terms energy: -868.478353 where: bonds (distance) C4'-P energy: -162.082 bonds (distance) P-C4' energy: -168.777 flat angles C4'-P-C4' energy: -177.100 flat angles P-C4'-P energy: -116.373 tors. eta vs tors. theta energy: -244.147 Dist. restrs. and SS energy: 10.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2628.425091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.425091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.553456 (E_RNA) where: Base-Base interactions energy: -1801.116 where: short stacking energy: -788.698 Base-Backbone interact. energy: -1.778 local terms energy: -828.660047 where: bonds (distance) C4'-P energy: -160.859 bonds (distance) P-C4' energy: -160.412 flat angles C4'-P-C4' energy: -166.303 flat angles P-C4'-P energy: -112.350 tors. eta vs tors. theta energy: -228.736 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: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2593.025221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.025221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.570135 (E_RNA) where: Base-Base interactions energy: -1789.767 where: short stacking energy: -753.611 Base-Backbone interact. energy: 8.035 local terms energy: -813.838392 where: bonds (distance) C4'-P energy: -142.171 bonds (distance) P-C4' energy: -155.280 flat angles C4'-P-C4' energy: -168.924 flat angles P-C4'-P energy: -112.794 tors. eta vs tors. theta energy: -234.670 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: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2471.784482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.784482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.551993 (E_RNA) where: Base-Base interactions energy: -1705.871 where: short stacking energy: -711.512 Base-Backbone interact. energy: -2.000 local terms energy: -765.681007 where: bonds (distance) C4'-P energy: -127.313 bonds (distance) P-C4' energy: -155.648 flat angles C4'-P-C4' energy: -154.534 flat angles P-C4'-P energy: -118.801 tors. eta vs tors. theta energy: -209.384 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2436.176626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.176626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.215958 (E_RNA) where: Base-Base interactions energy: -1722.786 where: short stacking energy: -676.415 Base-Backbone interact. energy: 0.591 local terms energy: -718.020997 where: bonds (distance) C4'-P energy: -111.318 bonds (distance) P-C4' energy: -139.761 flat angles C4'-P-C4' energy: -155.422 flat angles P-C4'-P energy: -116.656 tors. eta vs tors. theta energy: -194.864 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2274.181188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.181188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.196242 (E_RNA) where: Base-Base interactions energy: -1556.785 where: short stacking energy: -650.593 Base-Backbone interact. energy: -0.906 local terms energy: -720.505458 where: bonds (distance) C4'-P energy: -129.673 bonds (distance) P-C4' energy: -141.888 flat angles C4'-P-C4' energy: -152.915 flat angles P-C4'-P energy: -99.538 tors. eta vs tors. theta energy: -196.491 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -2057.382744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.382744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.390813 (E_RNA) where: Base-Base interactions energy: -1405.423 where: short stacking energy: -570.547 Base-Backbone interact. energy: -1.384 local terms energy: -660.583411 where: bonds (distance) C4'-P energy: -137.008 bonds (distance) P-C4' energy: -136.104 flat angles C4'-P-C4' energy: -149.113 flat angles P-C4'-P energy: -88.271 tors. eta vs tors. theta energy: -150.087 Dist. restrs. and SS energy: 10.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1987.870577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.870577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.804442 (E_RNA) where: Base-Base interactions energy: -1391.680 where: short stacking energy: -572.166 Base-Backbone interact. energy: -2.890 local terms energy: -601.234410 where: bonds (distance) C4'-P energy: -105.357 bonds (distance) P-C4' energy: -133.629 flat angles C4'-P-C4' energy: -137.378 flat angles P-C4'-P energy: -71.027 tors. eta vs tors. theta energy: -153.844 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1821.105674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.105674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.330105 (E_RNA) where: Base-Base interactions energy: -1241.407 where: short stacking energy: -496.113 Base-Backbone interact. energy: 1.088 local terms energy: -590.011012 where: bonds (distance) C4'-P energy: -132.189 bonds (distance) P-C4' energy: -131.479 flat angles C4'-P-C4' energy: -135.639 flat angles P-C4'-P energy: -82.595 tors. eta vs tors. theta energy: -108.109 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1738.275286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.275286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.010430 (E_RNA) where: Base-Base interactions energy: -1195.786 where: short stacking energy: -501.062 Base-Backbone interact. energy: 6.328 local terms energy: -559.552107 where: bonds (distance) C4'-P energy: -104.541 bonds (distance) P-C4' energy: -141.330 flat angles C4'-P-C4' energy: -130.924 flat angles P-C4'-P energy: -63.856 tors. eta vs tors. theta energy: -118.901 Dist. restrs. and SS energy: 10.735 (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: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2778.054348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.054348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.456221 (E_RNA) where: Base-Base interactions energy: -1915.327 where: short stacking energy: -796.847 Base-Backbone interact. energy: -5.692 local terms energy: -866.437308 where: bonds (distance) C4'-P energy: -168.679 bonds (distance) P-C4' energy: -158.079 flat angles C4'-P-C4' energy: -184.631 flat angles P-C4'-P energy: -113.570 tors. eta vs tors. theta energy: -241.479 Dist. restrs. and SS energy: 9.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2616.638338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.638338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.728821 (E_RNA) where: Base-Base interactions energy: -1812.350 where: short stacking energy: -759.949 Base-Backbone interact. energy: -3.295 local terms energy: -802.084020 where: bonds (distance) C4'-P energy: -134.804 bonds (distance) P-C4' energy: -148.923 flat angles C4'-P-C4' energy: -172.820 flat angles P-C4'-P energy: -117.116 tors. eta vs tors. theta energy: -228.422 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: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2634.179876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.179876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.769539 (E_RNA) where: Base-Base interactions energy: -1840.643 where: short stacking energy: -775.310 Base-Backbone interact. energy: -1.514 local terms energy: -794.612098 where: bonds (distance) C4'-P energy: -153.185 bonds (distance) P-C4' energy: -146.700 flat angles C4'-P-C4' energy: -163.933 flat angles P-C4'-P energy: -103.540 tors. eta vs tors. theta energy: -227.254 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: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2478.078043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.078043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.207411 (E_RNA) where: Base-Base interactions energy: -1699.896 where: short stacking energy: -707.408 Base-Backbone interact. energy: 2.921 local terms energy: -784.232624 where: bonds (distance) C4'-P energy: -132.240 bonds (distance) P-C4' energy: -146.399 flat angles C4'-P-C4' energy: -177.687 flat angles P-C4'-P energy: -120.698 tors. eta vs tors. theta energy: -207.209 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: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2392.474627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.474627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.637461 (E_RNA) where: Base-Base interactions energy: -1676.101 where: short stacking energy: -699.352 Base-Backbone interact. energy: 0.556 local terms energy: -719.093047 where: bonds (distance) C4'-P energy: -145.038 bonds (distance) P-C4' energy: -145.456 flat angles C4'-P-C4' energy: -143.792 flat angles P-C4'-P energy: -82.313 tors. eta vs tors. theta energy: -202.494 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: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2297.784561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.784561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.627126 (E_RNA) where: Base-Base interactions energy: -1605.879 where: short stacking energy: -689.752 Base-Backbone interact. energy: -3.079 local terms energy: -697.669396 where: bonds (distance) C4'-P energy: -131.863 bonds (distance) P-C4' energy: -131.294 flat angles C4'-P-C4' energy: -147.914 flat angles P-C4'-P energy: -85.636 tors. eta vs tors. theta energy: -200.962 Dist. restrs. and SS energy: 8.843 (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: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -2061.503259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.503259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.272733 (E_RNA) where: Base-Base interactions energy: -1405.595 where: short stacking energy: -581.315 Base-Backbone interact. energy: -2.691 local terms energy: -658.986811 where: bonds (distance) C4'-P energy: -142.778 bonds (distance) P-C4' energy: -117.878 flat angles C4'-P-C4' energy: -139.291 flat angles P-C4'-P energy: -85.645 tors. eta vs tors. theta energy: -173.395 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1992.464456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.464456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.087164 (E_RNA) where: Base-Base interactions energy: -1405.075 where: short stacking energy: -562.476 Base-Backbone interact. energy: -4.276 local terms energy: -592.736237 where: bonds (distance) C4'-P energy: -121.587 bonds (distance) P-C4' energy: -109.653 flat angles C4'-P-C4' energy: -149.600 flat angles P-C4'-P energy: -85.752 tors. eta vs tors. theta energy: -126.144 Dist. restrs. and SS energy: 9.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1857.244691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.244691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.922890 (E_RNA) where: Base-Base interactions energy: -1282.816 where: short stacking energy: -531.224 Base-Backbone interact. energy: -0.198 local terms energy: -590.908995 where: bonds (distance) C4'-P energy: -133.731 bonds (distance) P-C4' energy: -121.683 flat angles C4'-P-C4' energy: -135.354 flat angles P-C4'-P energy: -66.952 tors. eta vs tors. theta energy: -133.189 Dist. restrs. and SS energy: 16.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1664.749070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.749070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.314361 (E_RNA) where: Base-Base interactions energy: -1127.246 where: short stacking energy: -443.672 Base-Backbone interact. energy: -1.317 local terms energy: -552.750577 where: bonds (distance) C4'-P energy: -125.364 bonds (distance) P-C4' energy: -102.075 flat angles C4'-P-C4' energy: -144.013 flat angles P-C4'-P energy: -88.075 tors. eta vs tors. theta energy: -93.224 Dist. restrs. and SS energy: 16.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2797.614464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.614464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.382920 (E_RNA) where: Base-Base interactions energy: -1962.748 where: short stacking energy: -817.749 Base-Backbone interact. energy: 0.079 local terms energy: -845.713684 where: bonds (distance) C4'-P energy: -149.394 bonds (distance) P-C4' energy: -152.822 flat angles C4'-P-C4' energy: -180.122 flat angles P-C4'-P energy: -116.858 tors. eta vs tors. theta energy: -246.517 Dist. restrs. and SS energy: 10.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2609.112073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.112073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.457415 (E_RNA) where: Base-Base interactions energy: -1785.115 where: short stacking energy: -763.858 Base-Backbone interact. energy: 1.304 local terms energy: -826.646060 where: bonds (distance) C4'-P energy: -152.755 bonds (distance) P-C4' energy: -156.848 flat angles C4'-P-C4' energy: -168.586 flat angles P-C4'-P energy: -124.108 tors. eta vs tors. theta energy: -224.349 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: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2638.318742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.318742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.646026 (E_RNA) where: Base-Base interactions energy: -1825.574 where: short stacking energy: -740.742 Base-Backbone interact. energy: 1.387 local terms energy: -816.458668 where: bonds (distance) C4'-P energy: -142.702 bonds (distance) P-C4' energy: -169.313 flat angles C4'-P-C4' energy: -169.426 flat angles P-C4'-P energy: -104.733 tors. eta vs tors. theta energy: -230.284 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2473.063492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.063492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.594147 (E_RNA) where: Base-Base interactions energy: -1713.940 where: short stacking energy: -710.174 Base-Backbone interact. energy: -0.457 local terms energy: -760.196819 where: bonds (distance) C4'-P energy: -131.436 bonds (distance) P-C4' energy: -143.964 flat angles C4'-P-C4' energy: -172.944 flat angles P-C4'-P energy: -101.808 tors. eta vs tors. theta energy: -210.045 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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2414.562232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.562232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.788242 (E_RNA) where: Base-Base interactions energy: -1722.218 where: short stacking energy: -703.165 Base-Backbone interact. energy: 9.096 local terms energy: -705.666479 where: bonds (distance) C4'-P energy: -130.612 bonds (distance) P-C4' energy: -136.217 flat angles C4'-P-C4' energy: -142.501 flat angles P-C4'-P energy: -102.116 tors. eta vs tors. theta energy: -194.220 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: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2280.969828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.969828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.461593 (E_RNA) where: Base-Base interactions energy: -1581.028 where: short stacking energy: -655.640 Base-Backbone interact. energy: -3.315 local terms energy: -702.118350 where: bonds (distance) C4'-P energy: -143.952 bonds (distance) P-C4' energy: -125.741 flat angles C4'-P-C4' energy: -142.407 flat angles P-C4'-P energy: -102.597 tors. eta vs tors. theta energy: -187.421 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -2089.941717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.941717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.792204 (E_RNA) where: Base-Base interactions energy: -1428.703 where: short stacking energy: -570.504 Base-Backbone interact. energy: 9.297 local terms energy: -676.386121 where: bonds (distance) C4'-P energy: -116.215 bonds (distance) P-C4' energy: -140.657 flat angles C4'-P-C4' energy: -148.195 flat angles P-C4'-P energy: -108.228 tors. eta vs tors. theta energy: -163.091 Dist. restrs. and SS energy: 5.850 (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: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1924.377271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.377271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.906177 (E_RNA) where: Base-Base interactions energy: -1315.557 where: short stacking energy: -526.417 Base-Backbone interact. energy: 4.771 local terms energy: -622.120743 where: bonds (distance) C4'-P energy: -138.463 bonds (distance) P-C4' energy: -124.235 flat angles C4'-P-C4' energy: -143.266 flat angles P-C4'-P energy: -87.872 tors. eta vs tors. theta energy: -128.285 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1855.737963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.737963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.431881 (E_RNA) where: Base-Base interactions energy: -1274.091 where: short stacking energy: -502.355 Base-Backbone interact. energy: -1.417 local terms energy: -597.923999 where: bonds (distance) C4'-P energy: -116.710 bonds (distance) P-C4' energy: -138.333 flat angles C4'-P-C4' energy: -143.580 flat angles P-C4'-P energy: -79.108 tors. eta vs tors. theta energy: -120.193 Dist. restrs. and SS energy: 17.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1683.602192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.602192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.452229 (E_RNA) where: Base-Base interactions energy: -1157.132 where: short stacking energy: -460.056 Base-Backbone interact. energy: 7.596 local terms energy: -548.915443 where: bonds (distance) C4'-P energy: -116.322 bonds (distance) P-C4' energy: -133.551 flat angles C4'-P-C4' energy: -126.169 flat angles P-C4'-P energy: -68.630 tors. eta vs tors. theta energy: -104.243 Dist. restrs. and SS energy: 14.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2729.133321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.133321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.134387 (E_RNA) where: Base-Base interactions energy: -1927.012 where: short stacking energy: -781.352 Base-Backbone interact. energy: -4.494 local terms energy: -805.628095 where: bonds (distance) C4'-P energy: -142.887 bonds (distance) P-C4' energy: -135.632 flat angles C4'-P-C4' energy: -180.867 flat angles P-C4'-P energy: -105.465 tors. eta vs tors. theta energy: -240.776 Dist. restrs. and SS energy: 8.001 (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: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2639.962509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.962509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.758168 (E_RNA) where: Base-Base interactions energy: -1848.413 where: short stacking energy: -802.406 Base-Backbone interact. energy: -1.421 local terms energy: -791.924506 where: bonds (distance) C4'-P energy: -144.830 bonds (distance) P-C4' energy: -160.342 flat angles C4'-P-C4' energy: -163.121 flat angles P-C4'-P energy: -108.024 tors. eta vs tors. theta energy: -215.607 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2593.307119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.307119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.365151 (E_RNA) where: Base-Base interactions energy: -1795.852 where: short stacking energy: -742.373 Base-Backbone interact. energy: -1.450 local terms energy: -798.063439 where: bonds (distance) C4'-P energy: -146.314 bonds (distance) P-C4' energy: -161.874 flat angles C4'-P-C4' energy: -176.422 flat angles P-C4'-P energy: -97.112 tors. eta vs tors. theta energy: -216.341 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: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2542.618072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.618072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.704705 (E_RNA) where: Base-Base interactions energy: -1767.853 where: short stacking energy: -727.472 Base-Backbone interact. energy: -2.292 local terms energy: -776.560304 where: bonds (distance) C4'-P energy: -151.131 bonds (distance) P-C4' energy: -144.284 flat angles C4'-P-C4' energy: -150.148 flat angles P-C4'-P energy: -102.575 tors. eta vs tors. theta energy: -228.422 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2407.386285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.386285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.313679 (E_RNA) where: Base-Base interactions energy: -1701.132 where: short stacking energy: -661.681 Base-Backbone interact. energy: 3.654 local terms energy: -712.835807 where: bonds (distance) C4'-P energy: -143.967 bonds (distance) P-C4' energy: -149.621 flat angles C4'-P-C4' energy: -150.229 flat angles P-C4'-P energy: -91.395 tors. eta vs tors. theta energy: -177.624 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2288.831911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.831911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.232104 (E_RNA) where: Base-Base interactions energy: -1625.871 where: short stacking energy: -679.867 Base-Backbone interact. energy: -2.186 local terms energy: -669.175578 where: bonds (distance) C4'-P energy: -118.192 bonds (distance) P-C4' energy: -125.216 flat angles C4'-P-C4' energy: -148.417 flat angles P-C4'-P energy: -84.146 tors. eta vs tors. theta energy: -193.204 Dist. restrs. and SS energy: 8.400 (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: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2061.320240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.320240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.262656 (E_RNA) where: Base-Base interactions energy: -1395.073 where: short stacking energy: -569.445 Base-Backbone interact. energy: -3.125 local terms energy: -669.064182 where: bonds (distance) C4'-P energy: -146.737 bonds (distance) P-C4' energy: -130.617 flat angles C4'-P-C4' energy: -135.378 flat angles P-C4'-P energy: -100.963 tors. eta vs tors. theta energy: -155.369 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1984.617727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.617727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.843283 (E_RNA) where: Base-Base interactions energy: -1369.916 where: short stacking energy: -540.490 Base-Backbone interact. energy: 3.060 local terms energy: -625.987665 where: bonds (distance) C4'-P energy: -145.197 bonds (distance) P-C4' energy: -134.174 flat angles C4'-P-C4' energy: -128.827 flat angles P-C4'-P energy: -84.297 tors. eta vs tors. theta energy: -133.493 Dist. restrs. and SS energy: 8.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1862.575881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.575881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.104450 (E_RNA) where: Base-Base interactions energy: -1264.723 where: short stacking energy: -510.538 Base-Backbone interact. energy: -3.275 local terms energy: -605.107083 where: bonds (distance) C4'-P energy: -98.321 bonds (distance) P-C4' energy: -144.291 flat angles C4'-P-C4' energy: -141.520 flat angles P-C4'-P energy: -83.714 tors. eta vs tors. theta energy: -137.260 Dist. restrs. and SS energy: 10.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1712.045298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.045298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.548729 (E_RNA) where: Base-Base interactions energy: -1187.770 where: short stacking energy: -497.206 Base-Backbone interact. energy: -0.867 local terms energy: -538.912201 where: bonds (distance) C4'-P energy: -113.202 bonds (distance) P-C4' energy: -129.136 flat angles C4'-P-C4' energy: -119.930 flat angles P-C4'-P energy: -79.522 tors. eta vs tors. theta energy: -97.122 Dist. restrs. and SS energy: 15.503 (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: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2748.173056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.173056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.358295 (E_RNA) where: Base-Base interactions energy: -1915.208 where: short stacking energy: -790.801 Base-Backbone interact. energy: 1.187 local terms energy: -845.337640 where: bonds (distance) C4'-P energy: -154.446 bonds (distance) P-C4' energy: -152.594 flat angles C4'-P-C4' energy: -186.590 flat angles P-C4'-P energy: -109.224 tors. eta vs tors. theta energy: -242.484 Dist. restrs. and SS energy: 11.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2649.066236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.066236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.078834 (E_RNA) where: Base-Base interactions energy: -1857.804 where: short stacking energy: -787.180 Base-Backbone interact. energy: 0.111 local terms energy: -793.385783 where: bonds (distance) C4'-P energy: -135.275 bonds (distance) P-C4' energy: -142.802 flat angles C4'-P-C4' energy: -165.642 flat angles P-C4'-P energy: -119.795 tors. eta vs tors. theta energy: -229.872 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2639.458051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.458051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.862565 (E_RNA) where: Base-Base interactions energy: -1822.011 where: short stacking energy: -784.518 Base-Backbone interact. energy: -0.261 local terms energy: -818.590193 where: bonds (distance) C4'-P energy: -157.639 bonds (distance) P-C4' energy: -150.200 flat angles C4'-P-C4' energy: -179.832 flat angles P-C4'-P energy: -97.784 tors. eta vs tors. theta energy: -233.136 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: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2563.570857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.570857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.545265 (E_RNA) where: Base-Base interactions energy: -1764.057 where: short stacking energy: -741.962 Base-Backbone interact. energy: 1.934 local terms energy: -804.422525 where: bonds (distance) C4'-P energy: -134.755 bonds (distance) P-C4' energy: -164.793 flat angles C4'-P-C4' energy: -171.049 flat angles P-C4'-P energy: -113.229 tors. eta vs tors. theta energy: -220.597 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2395.068249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.068249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.419964 (E_RNA) where: Base-Base interactions energy: -1669.867 where: short stacking energy: -665.130 Base-Backbone interact. energy: -3.928 local terms energy: -724.625372 where: bonds (distance) C4'-P energy: -125.186 bonds (distance) P-C4' energy: -150.439 flat angles C4'-P-C4' energy: -165.331 flat angles P-C4'-P energy: -93.431 tors. eta vs tors. theta energy: -190.239 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: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -2291.326149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.326149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.900945 (E_RNA) where: Base-Base interactions energy: -1570.056 where: short stacking energy: -664.004 Base-Backbone interact. energy: -2.522 local terms energy: -723.322968 where: bonds (distance) C4'-P energy: -145.408 bonds (distance) P-C4' energy: -123.907 flat angles C4'-P-C4' energy: -164.962 flat angles P-C4'-P energy: -79.078 tors. eta vs tors. theta energy: -209.969 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -2065.730513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.730513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.784705 (E_RNA) where: Base-Base interactions energy: -1424.193 where: short stacking energy: -599.446 Base-Backbone interact. energy: 14.726 local terms energy: -661.318239 where: bonds (distance) C4'-P energy: -105.722 bonds (distance) P-C4' energy: -134.598 flat angles C4'-P-C4' energy: -156.805 flat angles P-C4'-P energy: -88.231 tors. eta vs tors. theta energy: -175.962 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1960.461750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.461750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.594360 (E_RNA) where: Base-Base interactions energy: -1320.186 where: short stacking energy: -529.203 Base-Backbone interact. energy: -0.497 local terms energy: -651.910923 where: bonds (distance) C4'-P energy: -141.047 bonds (distance) P-C4' energy: -130.543 flat angles C4'-P-C4' energy: -163.365 flat angles P-C4'-P energy: -77.036 tors. eta vs tors. theta energy: -139.921 Dist. restrs. and SS energy: 12.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1891.531553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.531553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.448978 (E_RNA) where: Base-Base interactions energy: -1294.596 where: short stacking energy: -539.364 Base-Backbone interact. energy: 3.583 local terms energy: -612.436414 where: bonds (distance) C4'-P energy: -105.103 bonds (distance) P-C4' energy: -132.784 flat angles C4'-P-C4' energy: -152.823 flat angles P-C4'-P energy: -81.169 tors. eta vs tors. theta energy: -140.557 Dist. restrs. and SS energy: 11.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1718.604488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.604488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.662851 (E_RNA) where: Base-Base interactions energy: -1166.930 where: short stacking energy: -470.596 Base-Backbone interact. energy: -0.027 local terms energy: -569.705354 where: bonds (distance) C4'-P energy: -127.629 bonds (distance) P-C4' energy: -115.822 flat angles C4'-P-C4' energy: -135.851 flat angles P-C4'-P energy: -79.759 tors. eta vs tors. theta energy: -110.643 Dist. restrs. and SS energy: 18.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2776.360050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.360050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.926937 (E_RNA) where: Base-Base interactions energy: -1975.877 where: short stacking energy: -823.811 Base-Backbone interact. energy: -7.725 local terms energy: -802.324356 where: bonds (distance) C4'-P energy: -121.424 bonds (distance) P-C4' energy: -138.242 flat angles C4'-P-C4' energy: -176.957 flat angles P-C4'-P energy: -125.176 tors. eta vs tors. theta energy: -240.525 Dist. restrs. and SS energy: 9.567 (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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2653.102774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.102774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.705310 (E_RNA) where: Base-Base interactions energy: -1810.098 where: short stacking energy: -765.416 Base-Backbone interact. energy: -2.813 local terms energy: -841.794135 where: bonds (distance) C4'-P energy: -155.332 bonds (distance) P-C4' energy: -166.440 flat angles C4'-P-C4' energy: -173.240 flat angles P-C4'-P energy: -121.371 tors. eta vs tors. theta energy: -225.411 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2651.445956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.445956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.207066 (E_RNA) where: Base-Base interactions energy: -1803.955 where: short stacking energy: -782.571 Base-Backbone interact. energy: -4.515 local terms energy: -846.737065 where: bonds (distance) C4'-P energy: -149.117 bonds (distance) P-C4' energy: -152.596 flat angles C4'-P-C4' energy: -182.757 flat angles P-C4'-P energy: -120.333 tors. eta vs tors. theta energy: -241.934 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2509.047372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.047372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.419802 (E_RNA) where: Base-Base interactions energy: -1740.099 where: short stacking energy: -728.865 Base-Backbone interact. energy: -0.818 local terms energy: -770.502869 where: bonds (distance) C4'-P energy: -150.015 bonds (distance) P-C4' energy: -145.711 flat angles C4'-P-C4' energy: -162.889 flat angles P-C4'-P energy: -98.666 tors. eta vs tors. theta energy: -213.222 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2399.080866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.080866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.705704 (E_RNA) where: Base-Base interactions energy: -1689.523 where: short stacking energy: -718.404 Base-Backbone interact. energy: -1.604 local terms energy: -711.579369 where: bonds (distance) C4'-P energy: -140.344 bonds (distance) P-C4' energy: -136.973 flat angles C4'-P-C4' energy: -147.014 flat angles P-C4'-P energy: -97.453 tors. eta vs tors. theta energy: -189.795 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -2247.854058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.854058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.388386 (E_RNA) where: Base-Base interactions energy: -1530.234 where: short stacking energy: -664.632 Base-Backbone interact. energy: -2.029 local terms energy: -723.125543 where: bonds (distance) C4'-P energy: -130.991 bonds (distance) P-C4' energy: -139.750 flat angles C4'-P-C4' energy: -154.720 flat angles P-C4'-P energy: -98.129 tors. eta vs tors. theta energy: -199.535 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2078.131564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.131564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.831847 (E_RNA) where: Base-Base interactions energy: -1394.047 where: short stacking energy: -560.300 Base-Backbone interact. energy: -3.195 local terms energy: -693.589573 where: bonds (distance) C4'-P energy: -146.986 bonds (distance) P-C4' energy: -146.582 flat angles C4'-P-C4' energy: -142.572 flat angles P-C4'-P energy: -99.877 tors. eta vs tors. theta energy: -157.573 Dist. restrs. and SS energy: 12.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1984.197286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.197286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.684402 (E_RNA) where: Base-Base interactions energy: -1365.624 where: short stacking energy: -552.703 Base-Backbone interact. energy: 2.733 local terms energy: -635.793356 where: bonds (distance) C4'-P energy: -137.999 bonds (distance) P-C4' energy: -116.477 flat angles C4'-P-C4' energy: -149.299 flat angles P-C4'-P energy: -94.370 tors. eta vs tors. theta energy: -137.648 Dist. restrs. and SS energy: 14.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1874.027931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.027931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.518776 (E_RNA) where: Base-Base interactions energy: -1299.063 where: short stacking energy: -507.292 Base-Backbone interact. energy: 1.219 local terms energy: -588.674949 where: bonds (distance) C4'-P energy: -123.468 bonds (distance) P-C4' energy: -124.490 flat angles C4'-P-C4' energy: -134.637 flat angles P-C4'-P energy: -82.337 tors. eta vs tors. theta energy: -123.743 Dist. restrs. and SS energy: 12.491 (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: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1701.469906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.469906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.061231 (E_RNA) where: Base-Base interactions energy: -1173.494 where: short stacking energy: -456.134 Base-Backbone interact. energy: 2.711 local terms energy: -542.278519 where: bonds (distance) C4'-P energy: -112.963 bonds (distance) P-C4' energy: -113.978 flat angles C4'-P-C4' energy: -130.951 flat angles P-C4'-P energy: -86.851 tors. eta vs tors. theta energy: -97.535 Dist. restrs. and SS energy: 11.591 (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: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2762.814156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.814156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.771507 (E_RNA) where: Base-Base interactions energy: -1924.485 where: short stacking energy: -802.157 Base-Backbone interact. energy: -1.746 local terms energy: -843.540738 where: bonds (distance) C4'-P energy: -155.424 bonds (distance) P-C4' energy: -162.701 flat angles C4'-P-C4' energy: -176.837 flat angles P-C4'-P energy: -113.052 tors. eta vs tors. theta energy: -235.527 Dist. restrs. and SS energy: 6.957 (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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2670.184006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.184006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.642727 (E_RNA) where: Base-Base interactions energy: -1834.978 where: short stacking energy: -765.997 Base-Backbone interact. energy: 1.442 local terms energy: -838.106488 where: bonds (distance) C4'-P energy: -158.532 bonds (distance) P-C4' energy: -171.046 flat angles C4'-P-C4' energy: -169.972 flat angles P-C4'-P energy: -113.301 tors. eta vs tors. theta energy: -225.255 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2591.649472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.649472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.146823 (E_RNA) where: Base-Base interactions energy: -1767.489 where: short stacking energy: -735.781 Base-Backbone interact. energy: -4.331 local terms energy: -821.326874 where: bonds (distance) C4'-P energy: -148.913 bonds (distance) P-C4' energy: -169.497 flat angles C4'-P-C4' energy: -172.494 flat angles P-C4'-P energy: -116.724 tors. eta vs tors. theta energy: -213.699 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: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2514.639237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.639237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.743087 (E_RNA) where: Base-Base interactions energy: -1742.448 where: short stacking energy: -753.396 Base-Backbone interact. energy: -1.913 local terms energy: -775.382697 where: bonds (distance) C4'-P energy: -140.846 bonds (distance) P-C4' energy: -140.333 flat angles C4'-P-C4' energy: -172.116 flat angles P-C4'-P energy: -109.286 tors. eta vs tors. theta energy: -212.802 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2360.310340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.310340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.032426 (E_RNA) where: Base-Base interactions energy: -1669.400 where: short stacking energy: -680.997 Base-Backbone interact. energy: -1.230 local terms energy: -699.402048 where: bonds (distance) C4'-P energy: -136.976 bonds (distance) P-C4' energy: -141.198 flat angles C4'-P-C4' energy: -141.378 flat angles P-C4'-P energy: -93.715 tors. eta vs tors. theta energy: -186.135 Dist. restrs. and SS energy: 9.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2218.886502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.886502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.260676 (E_RNA) where: Base-Base interactions energy: -1501.155 where: short stacking energy: -634.928 Base-Backbone interact. energy: -2.252 local terms energy: -726.854222 where: bonds (distance) C4'-P energy: -153.654 bonds (distance) P-C4' energy: -131.179 flat angles C4'-P-C4' energy: -163.474 flat angles P-C4'-P energy: -97.056 tors. eta vs tors. theta energy: -181.491 Dist. restrs. and SS energy: 11.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2107.578025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.578025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.954980 (E_RNA) where: Base-Base interactions energy: -1474.193 where: short stacking energy: -612.339 Base-Backbone interact. energy: 6.519 local terms energy: -650.280655 where: bonds (distance) C4'-P energy: -117.338 bonds (distance) P-C4' energy: -119.819 flat angles C4'-P-C4' energy: -152.438 flat angles P-C4'-P energy: -88.969 tors. eta vs tors. theta energy: -171.716 Dist. restrs. and SS energy: 10.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -2015.377910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.377910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.823990 (E_RNA) where: Base-Base interactions energy: -1361.243 where: short stacking energy: -562.208 Base-Backbone interact. energy: -3.889 local terms energy: -661.692643 where: bonds (distance) C4'-P energy: -135.998 bonds (distance) P-C4' energy: -144.653 flat angles C4'-P-C4' energy: -139.231 flat angles P-C4'-P energy: -100.178 tors. eta vs tors. theta energy: -141.631 Dist. restrs. and SS energy: 11.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1847.240698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.240698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.586622 (E_RNA) where: Base-Base interactions energy: -1274.173 where: short stacking energy: -482.181 Base-Backbone interact. energy: -0.542 local terms energy: -579.871419 where: bonds (distance) C4'-P energy: -130.180 bonds (distance) P-C4' energy: -120.767 flat angles C4'-P-C4' energy: -134.166 flat angles P-C4'-P energy: -74.606 tors. eta vs tors. theta energy: -120.153 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1714.604196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.604196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.979818 (E_RNA) where: Base-Base interactions energy: -1197.074 where: short stacking energy: -526.213 Base-Backbone interact. energy: 3.775 local terms energy: -531.680398 where: bonds (distance) C4'-P energy: -112.558 bonds (distance) P-C4' energy: -112.982 flat angles C4'-P-C4' energy: -121.576 flat angles P-C4'-P energy: -61.276 tors. eta vs tors. theta energy: -123.288 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2771.234237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.234237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.635468 (E_RNA) where: Base-Base interactions energy: -1924.782 where: short stacking energy: -820.478 Base-Backbone interact. energy: -5.984 local terms energy: -848.869220 where: bonds (distance) C4'-P energy: -157.796 bonds (distance) P-C4' energy: -160.285 flat angles C4'-P-C4' energy: -183.639 flat angles P-C4'-P energy: -108.409 tors. eta vs tors. theta energy: -238.740 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2698.607356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.607356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.988243 (E_RNA) where: Base-Base interactions energy: -1875.465 where: short stacking energy: -781.108 Base-Backbone interact. energy: 1.843 local terms energy: -826.366347 where: bonds (distance) C4'-P energy: -163.380 bonds (distance) P-C4' energy: -151.657 flat angles C4'-P-C4' energy: -173.765 flat angles P-C4'-P energy: -107.968 tors. eta vs tors. theta energy: -229.597 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: 404 Temperature: 1.000000 Total energy: -2566.788180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.788180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.683885 (E_RNA) where: Base-Base interactions energy: -1765.305 where: short stacking energy: -715.418 Base-Backbone interact. energy: -2.649 local terms energy: -800.729581 where: bonds (distance) C4'-P energy: -161.955 bonds (distance) P-C4' energy: -161.141 flat angles C4'-P-C4' energy: -158.933 flat angles P-C4'-P energy: -115.800 tors. eta vs tors. theta energy: -202.900 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2529.891883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.891883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.747813 (E_RNA) where: Base-Base interactions energy: -1730.687 where: short stacking energy: -730.463 Base-Backbone interact. energy: 4.640 local terms energy: -806.700672 where: bonds (distance) C4'-P energy: -152.541 bonds (distance) P-C4' energy: -141.108 flat angles C4'-P-C4' energy: -180.637 flat angles P-C4'-P energy: -105.031 tors. eta vs tors. theta energy: -227.383 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2361.027215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.027215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.112133 (E_RNA) where: Base-Base interactions energy: -1630.423 where: short stacking energy: -657.262 Base-Backbone interact. energy: 0.564 local terms energy: -741.253754 where: bonds (distance) C4'-P energy: -162.354 bonds (distance) P-C4' energy: -153.156 flat angles C4'-P-C4' energy: -147.686 flat angles P-C4'-P energy: -103.908 tors. eta vs tors. theta energy: -174.150 Dist. restrs. and SS energy: 10.085 (S_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: 404 Temperature: 1.150000 Total energy: -2277.140683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.140683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.933584 (E_RNA) where: Base-Base interactions energy: -1562.607 where: short stacking energy: -652.077 Base-Backbone interact. energy: -3.460 local terms energy: -714.866746 where: bonds (distance) C4'-P energy: -135.668 bonds (distance) P-C4' energy: -133.620 flat angles C4'-P-C4' energy: -157.447 flat angles P-C4'-P energy: -95.891 tors. eta vs tors. theta energy: -192.240 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2175.834125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.834125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.590992 (E_RNA) where: Base-Base interactions energy: -1483.644 where: short stacking energy: -606.972 Base-Backbone interact. energy: -0.486 local terms energy: -700.460768 where: bonds (distance) C4'-P energy: -127.676 bonds (distance) P-C4' energy: -142.286 flat angles C4'-P-C4' energy: -150.770 flat angles P-C4'-P energy: -98.648 tors. eta vs tors. theta energy: -181.081 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1984.865141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.865141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.795625 (E_RNA) where: Base-Base interactions energy: -1346.693 where: short stacking energy: -536.197 Base-Backbone interact. energy: -3.395 local terms energy: -641.706739 where: bonds (distance) C4'-P energy: -137.081 bonds (distance) P-C4' energy: -123.928 flat angles C4'-P-C4' energy: -137.301 flat angles P-C4'-P energy: -88.303 tors. eta vs tors. theta energy: -155.094 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1817.352259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.352259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.416039 (E_RNA) where: Base-Base interactions energy: -1213.464 where: short stacking energy: -491.688 Base-Backbone interact. energy: -0.287 local terms energy: -614.665426 where: bonds (distance) C4'-P energy: -128.335 bonds (distance) P-C4' energy: -129.983 flat angles C4'-P-C4' energy: -133.214 flat angles P-C4'-P energy: -78.671 tors. eta vs tors. theta energy: -144.463 Dist. restrs. and SS energy: 11.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1686.247130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.247130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.853076 (E_RNA) where: Base-Base interactions energy: -1182.860 where: short stacking energy: -472.762 Base-Backbone interact. energy: -0.987 local terms energy: -511.006323 where: bonds (distance) C4'-P energy: -96.260 bonds (distance) P-C4' energy: -115.368 flat angles C4'-P-C4' energy: -116.828 flat angles P-C4'-P energy: -71.208 tors. eta vs tors. theta energy: -111.343 Dist. restrs. and SS energy: 8.606 (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: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2786.019588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.019588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.636540 (E_RNA) where: Base-Base interactions energy: -1964.431 where: short stacking energy: -799.312 Base-Backbone interact. energy: -3.099 local terms energy: -825.106924 where: bonds (distance) C4'-P energy: -154.165 bonds (distance) P-C4' energy: -142.019 flat angles C4'-P-C4' energy: -185.406 flat angles P-C4'-P energy: -120.421 tors. eta vs tors. theta energy: -223.097 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2695.302200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.302200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.384384 (E_RNA) where: Base-Base interactions energy: -1822.376 where: short stacking energy: -794.443 Base-Backbone interact. energy: 2.150 local terms energy: -877.158535 where: bonds (distance) C4'-P energy: -160.124 bonds (distance) P-C4' energy: -159.978 flat angles C4'-P-C4' energy: -185.764 flat angles P-C4'-P energy: -126.389 tors. eta vs tors. theta energy: -244.903 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2565.829402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.829402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.096191 (E_RNA) where: Base-Base interactions energy: -1772.511 where: short stacking energy: -766.071 Base-Backbone interact. energy: 0.754 local terms energy: -796.339215 where: bonds (distance) C4'-P energy: -154.190 bonds (distance) P-C4' energy: -153.897 flat angles C4'-P-C4' energy: -152.271 flat angles P-C4'-P energy: -116.638 tors. eta vs tors. theta energy: -219.343 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: 405 Temperature: 1.050000 Total energy: -2526.054932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.054932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.186705 (E_RNA) where: Base-Base interactions energy: -1746.427 where: short stacking energy: -747.512 Base-Backbone interact. energy: 0.834 local terms energy: -782.593382 where: bonds (distance) C4'-P energy: -139.912 bonds (distance) P-C4' energy: -137.345 flat angles C4'-P-C4' energy: -166.647 flat angles P-C4'-P energy: -115.054 tors. eta vs tors. theta energy: -223.635 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: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -2418.637377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.637377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.240030 (E_RNA) where: Base-Base interactions energy: -1682.510 where: short stacking energy: -684.865 Base-Backbone interact. energy: -4.081 local terms energy: -744.648854 where: bonds (distance) C4'-P energy: -142.795 bonds (distance) P-C4' energy: -136.128 flat angles C4'-P-C4' energy: -166.391 flat angles P-C4'-P energy: -102.995 tors. eta vs tors. theta energy: -196.340 Dist. restrs. and SS energy: 12.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2312.961595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.961595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.730626 (E_RNA) where: Base-Base interactions energy: -1567.725 where: short stacking energy: -668.888 Base-Backbone interact. energy: 5.645 local terms energy: -753.651062 where: bonds (distance) C4'-P energy: -142.245 bonds (distance) P-C4' energy: -145.148 flat angles C4'-P-C4' energy: -154.910 flat angles P-C4'-P energy: -105.688 tors. eta vs tors. theta energy: -205.660 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: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2087.089171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.089171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.503992 (E_RNA) where: Base-Base interactions energy: -1435.713 where: short stacking energy: -583.437 Base-Backbone interact. energy: 4.166 local terms energy: -664.957018 where: bonds (distance) C4'-P energy: -127.995 bonds (distance) P-C4' energy: -134.623 flat angles C4'-P-C4' energy: -145.889 flat angles P-C4'-P energy: -102.154 tors. eta vs tors. theta energy: -154.296 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -2029.277598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.277598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.192382 (E_RNA) where: Base-Base interactions energy: -1387.908 where: short stacking energy: -549.863 Base-Backbone interact. energy: 9.858 local terms energy: -661.142791 where: bonds (distance) C4'-P energy: -138.631 bonds (distance) P-C4' energy: -141.515 flat angles C4'-P-C4' energy: -130.480 flat angles P-C4'-P energy: -102.106 tors. eta vs tors. theta energy: -148.411 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1873.167471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.167471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.678804 (E_RNA) where: Base-Base interactions energy: -1259.856 where: short stacking energy: -508.876 Base-Backbone interact. energy: 0.149 local terms energy: -619.971608 where: bonds (distance) C4'-P energy: -123.636 bonds (distance) P-C4' energy: -128.834 flat angles C4'-P-C4' energy: -152.612 flat angles P-C4'-P energy: -96.228 tors. eta vs tors. theta energy: -118.662 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1693.162988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.162988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.307329 (E_RNA) where: Base-Base interactions energy: -1162.756 where: short stacking energy: -478.583 Base-Backbone interact. energy: -3.641 local terms energy: -549.910622 where: bonds (distance) C4'-P energy: -113.189 bonds (distance) P-C4' energy: -107.344 flat angles C4'-P-C4' energy: -135.716 flat angles P-C4'-P energy: -75.908 tors. eta vs tors. theta energy: -117.753 Dist. restrs. and SS energy: 23.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2786.654415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.654415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.119053 (E_RNA) where: Base-Base interactions energy: -1939.008 where: short stacking energy: -819.575 Base-Backbone interact. energy: -5.661 local terms energy: -849.450667 where: bonds (distance) C4'-P energy: -145.140 bonds (distance) P-C4' energy: -159.988 flat angles C4'-P-C4' energy: -175.242 flat angles P-C4'-P energy: -128.245 tors. eta vs tors. theta energy: -240.836 Dist. restrs. and SS energy: 7.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2703.123094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.123094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.135109 (E_RNA) where: Base-Base interactions energy: -1886.636 where: short stacking energy: -836.796 Base-Backbone interact. energy: -0.651 local terms energy: -817.848082 where: bonds (distance) C4'-P energy: -154.441 bonds (distance) P-C4' energy: -140.505 flat angles C4'-P-C4' energy: -177.054 flat angles P-C4'-P energy: -112.483 tors. eta vs tors. theta energy: -233.365 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: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2583.908023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.908023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.044653 (E_RNA) where: Base-Base interactions energy: -1765.337 where: short stacking energy: -735.938 Base-Backbone interact. energy: -3.927 local terms energy: -816.780695 where: bonds (distance) C4'-P energy: -155.704 bonds (distance) P-C4' energy: -152.425 flat angles C4'-P-C4' energy: -174.911 flat angles P-C4'-P energy: -105.706 tors. eta vs tors. theta energy: -228.034 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2506.731124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.731124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.413327 (E_RNA) where: Base-Base interactions energy: -1718.338 where: short stacking energy: -743.320 Base-Backbone interact. energy: -3.253 local terms energy: -787.821696 where: bonds (distance) C4'-P energy: -151.543 bonds (distance) P-C4' energy: -140.302 flat angles C4'-P-C4' energy: -155.948 flat angles P-C4'-P energy: -127.071 tors. eta vs tors. theta energy: -212.957 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: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -2400.045325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.045325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.576069 (E_RNA) where: Base-Base interactions energy: -1684.914 where: short stacking energy: -680.279 Base-Backbone interact. energy: -0.514 local terms energy: -727.147513 where: bonds (distance) C4'-P energy: -138.153 bonds (distance) P-C4' energy: -121.950 flat angles C4'-P-C4' energy: -161.504 flat angles P-C4'-P energy: -99.002 tors. eta vs tors. theta energy: -206.539 Dist. restrs. and SS energy: 12.531 (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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -2295.640012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.640012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.816265 (E_RNA) where: Base-Base interactions energy: -1584.049 where: short stacking energy: -681.965 Base-Backbone interact. energy: -2.912 local terms energy: -714.854927 where: bonds (distance) C4'-P energy: -125.658 bonds (distance) P-C4' energy: -117.127 flat angles C4'-P-C4' energy: -155.355 flat angles P-C4'-P energy: -119.549 tors. eta vs tors. theta energy: -197.166 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -2086.801249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.801249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.964025 (E_RNA) where: Base-Base interactions energy: -1423.574 where: short stacking energy: -572.819 Base-Backbone interact. energy: 0.242 local terms energy: -675.632131 where: bonds (distance) C4'-P energy: -108.806 bonds (distance) P-C4' energy: -128.555 flat angles C4'-P-C4' energy: -165.127 flat angles P-C4'-P energy: -108.176 tors. eta vs tors. theta energy: -164.967 Dist. restrs. and SS energy: 12.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -2017.601531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.601531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.978462 (E_RNA) where: Base-Base interactions energy: -1424.191 where: short stacking energy: -572.452 Base-Backbone interact. energy: -5.626 local terms energy: -596.162193 where: bonds (distance) C4'-P energy: -103.951 bonds (distance) P-C4' energy: -107.766 flat angles C4'-P-C4' energy: -152.401 flat angles P-C4'-P energy: -75.989 tors. eta vs tors. theta energy: -156.056 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1747.943238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.943238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.239615 (E_RNA) where: Base-Base interactions energy: -1187.626 where: short stacking energy: -493.767 Base-Backbone interact. energy: 2.652 local terms energy: -578.265436 where: bonds (distance) C4'-P energy: -132.422 bonds (distance) P-C4' energy: -144.129 flat angles C4'-P-C4' energy: -123.297 flat angles P-C4'-P energy: -72.453 tors. eta vs tors. theta energy: -105.964 Dist. restrs. and SS energy: 15.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1813.292041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.292041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.374097 (E_RNA) where: Base-Base interactions energy: -1266.363 where: short stacking energy: -490.747 Base-Backbone interact. energy: 0.825 local terms energy: -552.835849 where: bonds (distance) C4'-P energy: -114.493 bonds (distance) P-C4' energy: -137.083 flat angles C4'-P-C4' energy: -117.679 flat angles P-C4'-P energy: -61.900 tors. eta vs tors. theta energy: -121.681 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2784.970321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.970321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.406573 (E_RNA) where: Base-Base interactions energy: -1956.090 where: short stacking energy: -818.739 Base-Backbone interact. energy: 1.672 local terms energy: -841.987976 where: bonds (distance) C4'-P energy: -154.989 bonds (distance) P-C4' energy: -166.556 flat angles C4'-P-C4' energy: -172.359 flat angles P-C4'-P energy: -109.859 tors. eta vs tors. theta energy: -238.225 Dist. restrs. and SS energy: 11.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2708.264556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.264556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.564647 (E_RNA) where: Base-Base interactions energy: -1856.334 where: short stacking energy: -792.515 Base-Backbone interact. energy: -3.981 local terms energy: -850.250131 where: bonds (distance) C4'-P energy: -153.267 bonds (distance) P-C4' energy: -152.931 flat angles C4'-P-C4' energy: -172.477 flat angles P-C4'-P energy: -124.784 tors. eta vs tors. theta energy: -246.791 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2598.378323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.378323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.115377 (E_RNA) where: Base-Base interactions energy: -1787.857 where: short stacking energy: -771.749 Base-Backbone interact. energy: -3.081 local terms energy: -810.177693 where: bonds (distance) C4'-P energy: -135.141 bonds (distance) P-C4' energy: -152.757 flat angles C4'-P-C4' energy: -177.118 flat angles P-C4'-P energy: -115.594 tors. eta vs tors. theta energy: -229.567 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: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2488.105230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.105230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.575529 (E_RNA) where: Base-Base interactions energy: -1752.959 where: short stacking energy: -728.443 Base-Backbone interact. energy: -4.857 local terms energy: -732.760336 where: bonds (distance) C4'-P energy: -137.020 bonds (distance) P-C4' energy: -137.098 flat angles C4'-P-C4' energy: -161.283 flat angles P-C4'-P energy: -94.889 tors. eta vs tors. theta energy: -202.472 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2385.786739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.786739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.456368 (E_RNA) where: Base-Base interactions energy: -1684.797 where: short stacking energy: -671.154 Base-Backbone interact. energy: -0.519 local terms energy: -713.140179 where: bonds (distance) C4'-P energy: -137.974 bonds (distance) P-C4' energy: -150.727 flat angles C4'-P-C4' energy: -143.951 flat angles P-C4'-P energy: -98.466 tors. eta vs tors. theta energy: -182.023 Dist. restrs. and SS energy: 12.670 (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: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -2415.370232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.370232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.450052 (E_RNA) where: Base-Base interactions energy: -1668.251 where: short stacking energy: -719.366 Base-Backbone interact. energy: -3.907 local terms energy: -749.291901 where: bonds (distance) C4'-P energy: -125.885 bonds (distance) P-C4' energy: -142.263 flat angles C4'-P-C4' energy: -164.988 flat angles P-C4'-P energy: -104.253 tors. eta vs tors. theta energy: -211.903 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -2068.301441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.301441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.653629 (E_RNA) where: Base-Base interactions energy: -1392.221 where: short stacking energy: -581.097 Base-Backbone interact. energy: -2.940 local terms energy: -685.493415 where: bonds (distance) C4'-P energy: -146.431 bonds (distance) P-C4' energy: -134.358 flat angles C4'-P-C4' energy: -162.547 flat angles P-C4'-P energy: -90.400 tors. eta vs tors. theta energy: -151.758 Dist. restrs. and SS energy: 12.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -2034.561502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.561502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.130413 (E_RNA) where: Base-Base interactions energy: -1443.061 where: short stacking energy: -594.785 Base-Backbone interact. energy: -4.403 local terms energy: -600.666530 where: bonds (distance) C4'-P energy: -109.532 bonds (distance) P-C4' energy: -107.379 flat angles C4'-P-C4' energy: -132.052 flat angles P-C4'-P energy: -95.277 tors. eta vs tors. theta energy: -156.427 Dist. restrs. and SS energy: 13.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1753.703691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.703691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.325636 (E_RNA) where: Base-Base interactions energy: -1204.006 where: short stacking energy: -528.439 Base-Backbone interact. energy: 3.083 local terms energy: -575.402444 where: bonds (distance) C4'-P energy: -115.233 bonds (distance) P-C4' energy: -115.997 flat angles C4'-P-C4' energy: -144.947 flat angles P-C4'-P energy: -60.022 tors. eta vs tors. theta energy: -139.203 Dist. restrs. and SS energy: 22.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1772.249660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.249660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.767216 (E_RNA) where: Base-Base interactions energy: -1217.232 where: short stacking energy: -498.980 Base-Backbone interact. energy: -1.020 local terms energy: -567.515482 where: bonds (distance) C4'-P energy: -130.968 bonds (distance) P-C4' energy: -104.921 flat angles C4'-P-C4' energy: -129.392 flat angles P-C4'-P energy: -83.795 tors. eta vs tors. theta energy: -118.440 Dist. restrs. and SS energy: 13.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2756.268204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.268204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.871438 (E_RNA) where: Base-Base interactions energy: -1933.126 where: short stacking energy: -784.783 Base-Backbone interact. energy: -0.135 local terms energy: -831.610505 where: bonds (distance) C4'-P energy: -166.783 bonds (distance) P-C4' energy: -152.490 flat angles C4'-P-C4' energy: -165.930 flat angles P-C4'-P energy: -119.018 tors. eta vs tors. theta energy: -227.389 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2705.208808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.208808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.174400 (E_RNA) where: Base-Base interactions energy: -1858.468 where: short stacking energy: -784.962 Base-Backbone interact. energy: -1.509 local terms energy: -847.198246 where: bonds (distance) C4'-P energy: -157.146 bonds (distance) P-C4' energy: -154.882 flat angles C4'-P-C4' energy: -174.116 flat angles P-C4'-P energy: -114.521 tors. eta vs tors. theta energy: -246.533 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2658.995558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.995558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.353930 (E_RNA) where: Base-Base interactions energy: -1837.800 where: short stacking energy: -762.368 Base-Backbone interact. energy: -0.539 local terms energy: -822.015289 where: bonds (distance) C4'-P energy: -167.910 bonds (distance) P-C4' energy: -146.796 flat angles C4'-P-C4' energy: -171.714 flat angles P-C4'-P energy: -111.184 tors. eta vs tors. theta energy: -224.412 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2512.804491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.804491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.411615 (E_RNA) where: Base-Base interactions energy: -1742.803 where: short stacking energy: -738.455 Base-Backbone interact. energy: 0.004 local terms energy: -772.613070 where: bonds (distance) C4'-P energy: -151.862 bonds (distance) P-C4' energy: -138.142 flat angles C4'-P-C4' energy: -151.510 flat angles P-C4'-P energy: -109.143 tors. eta vs tors. theta energy: -221.955 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2418.078961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.078961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.225661 (E_RNA) where: Base-Base interactions energy: -1674.788 where: short stacking energy: -669.009 Base-Backbone interact. energy: 6.762 local terms energy: -758.199857 where: bonds (distance) C4'-P energy: -152.421 bonds (distance) P-C4' energy: -146.943 flat angles C4'-P-C4' energy: -162.708 flat angles P-C4'-P energy: -108.859 tors. eta vs tors. theta energy: -187.270 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -2292.195596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.195596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.733796 (E_RNA) where: Base-Base interactions energy: -1574.552 where: short stacking energy: -651.926 Base-Backbone interact. energy: 3.077 local terms energy: -725.258929 where: bonds (distance) C4'-P energy: -123.251 bonds (distance) P-C4' energy: -159.658 flat angles C4'-P-C4' energy: -149.206 flat angles P-C4'-P energy: -93.825 tors. eta vs tors. theta energy: -199.319 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -2101.862489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.862489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.572648 (E_RNA) where: Base-Base interactions energy: -1446.024 where: short stacking energy: -598.118 Base-Backbone interact. energy: 0.488 local terms energy: -667.036264 where: bonds (distance) C4'-P energy: -117.561 bonds (distance) P-C4' energy: -149.795 flat angles C4'-P-C4' energy: -142.496 flat angles P-C4'-P energy: -90.652 tors. eta vs tors. theta energy: -166.532 Dist. restrs. and SS energy: 10.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -2010.188843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.188843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.120417 (E_RNA) where: Base-Base interactions energy: -1382.556 where: short stacking energy: -572.865 Base-Backbone interact. energy: 1.914 local terms energy: -638.478065 where: bonds (distance) C4'-P energy: -115.597 bonds (distance) P-C4' energy: -127.084 flat angles C4'-P-C4' energy: -149.904 flat angles P-C4'-P energy: -89.711 tors. eta vs tors. theta energy: -156.182 Dist. restrs. and SS energy: 8.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1784.316298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.316298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.993432 (E_RNA) where: Base-Base interactions energy: -1215.154 where: short stacking energy: -496.554 Base-Backbone interact. energy: -0.065 local terms energy: -582.774627 where: bonds (distance) C4'-P energy: -143.073 bonds (distance) P-C4' energy: -128.858 flat angles C4'-P-C4' energy: -130.782 flat angles P-C4'-P energy: -63.610 tors. eta vs tors. theta energy: -116.452 Dist. restrs. and SS energy: 13.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1847.662571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.662571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.043609 (E_RNA) where: Base-Base interactions energy: -1260.258 where: short stacking energy: -510.866 Base-Backbone interact. energy: -4.171 local terms energy: -588.614563 where: bonds (distance) C4'-P energy: -118.593 bonds (distance) P-C4' energy: -124.462 flat angles C4'-P-C4' energy: -140.780 flat angles P-C4'-P energy: -86.582 tors. eta vs tors. theta energy: -118.198 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2786.659200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.659200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.987652 (E_RNA) where: Base-Base interactions energy: -1926.222 where: short stacking energy: -783.359 Base-Backbone interact. energy: -6.604 local terms energy: -864.161446 where: bonds (distance) C4'-P energy: -148.362 bonds (distance) P-C4' energy: -158.988 flat angles C4'-P-C4' energy: -186.366 flat angles P-C4'-P energy: -138.946 tors. eta vs tors. theta energy: -231.500 Dist. restrs. and SS energy: 10.328 (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: 409 Temperature: 0.950000 Total energy: -2670.236398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.236398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.030831 (E_RNA) where: Base-Base interactions energy: -1849.292 where: short stacking energy: -797.772 Base-Backbone interact. energy: -2.377 local terms energy: -820.362063 where: bonds (distance) C4'-P energy: -134.300 bonds (distance) P-C4' energy: -154.168 flat angles C4'-P-C4' energy: -175.063 flat angles P-C4'-P energy: -112.496 tors. eta vs tors. theta energy: -244.334 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: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2649.240416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.240416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.159846 (E_RNA) where: Base-Base interactions energy: -1832.055 where: short stacking energy: -783.241 Base-Backbone interact. energy: -3.084 local terms energy: -816.020709 where: bonds (distance) C4'-P energy: -125.604 bonds (distance) P-C4' energy: -170.694 flat angles C4'-P-C4' energy: -176.510 flat angles P-C4'-P energy: -111.743 tors. eta vs tors. theta energy: -231.469 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2438.228552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.228552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.855447 (E_RNA) where: Base-Base interactions energy: -1717.388 where: short stacking energy: -686.183 Base-Backbone interact. energy: -0.297 local terms energy: -731.170307 where: bonds (distance) C4'-P energy: -133.710 bonds (distance) P-C4' energy: -153.219 flat angles C4'-P-C4' energy: -148.991 flat angles P-C4'-P energy: -97.857 tors. eta vs tors. theta energy: -197.394 Dist. restrs. and SS energy: 10.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -2399.382971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.382971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.504226 (E_RNA) where: Base-Base interactions energy: -1699.959 where: short stacking energy: -700.687 Base-Backbone interact. energy: -5.386 local terms energy: -696.159750 where: bonds (distance) C4'-P energy: -135.755 bonds (distance) P-C4' energy: -124.158 flat angles C4'-P-C4' energy: -144.556 flat angles P-C4'-P energy: -99.798 tors. eta vs tors. theta energy: -191.893 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -2322.621208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.621208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.548188 (E_RNA) where: Base-Base interactions energy: -1636.156 where: short stacking energy: -677.248 Base-Backbone interact. energy: -1.397 local terms energy: -686.996017 where: bonds (distance) C4'-P energy: -125.973 bonds (distance) P-C4' energy: -125.821 flat angles C4'-P-C4' energy: -148.789 flat angles P-C4'-P energy: -101.417 tors. eta vs tors. theta energy: -184.997 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -2084.134713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.134713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.545236 (E_RNA) where: Base-Base interactions energy: -1465.728 where: short stacking energy: -599.782 Base-Backbone interact. energy: 0.242 local terms energy: -627.059023 where: bonds (distance) C4'-P energy: -108.981 bonds (distance) P-C4' energy: -138.532 flat angles C4'-P-C4' energy: -140.676 flat angles P-C4'-P energy: -68.288 tors. eta vs tors. theta energy: -170.582 Dist. restrs. and SS energy: 8.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -2063.953060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.953060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.664394 (E_RNA) where: Base-Base interactions energy: -1450.720 where: short stacking energy: -585.799 Base-Backbone interact. energy: 3.599 local terms energy: -625.543616 where: bonds (distance) C4'-P energy: -136.539 bonds (distance) P-C4' energy: -113.523 flat angles C4'-P-C4' energy: -128.933 flat angles P-C4'-P energy: -90.257 tors. eta vs tors. theta energy: -156.292 Dist. restrs. and SS energy: 8.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1749.853897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.853897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.751774 (E_RNA) where: Base-Base interactions energy: -1223.845 where: short stacking energy: -491.022 Base-Backbone interact. energy: -2.702 local terms energy: -538.204793 where: bonds (distance) C4'-P energy: -119.646 bonds (distance) P-C4' energy: -128.476 flat angles C4'-P-C4' energy: -125.718 flat angles P-C4'-P energy: -63.078 tors. eta vs tors. theta energy: -101.286 Dist. restrs. and SS energy: 14.898 (S_DIST_RNA) chem. 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: -1813.604494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.604494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.911247 (E_RNA) where: Base-Base interactions energy: -1222.498 where: short stacking energy: -484.890 Base-Backbone interact. energy: 2.717 local terms energy: -601.131165 where: bonds (distance) C4'-P energy: -126.141 bonds (distance) P-C4' energy: -131.853 flat angles C4'-P-C4' energy: -142.234 flat angles P-C4'-P energy: -79.233 tors. eta vs tors. theta energy: -121.671 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: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2750.949289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.949289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.899329 (E_RNA) where: Base-Base interactions energy: -1901.038 where: short stacking energy: -794.558 Base-Backbone interact. energy: -7.826 local terms energy: -852.034537 where: bonds (distance) C4'-P energy: -156.982 bonds (distance) P-C4' energy: -161.847 flat angles C4'-P-C4' energy: -180.999 flat angles P-C4'-P energy: -118.578 tors. eta vs tors. theta energy: -233.628 Dist. restrs. and SS energy: 9.950 (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: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2699.619666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.619666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.409907 (E_RNA) where: Base-Base interactions energy: -1831.651 where: short stacking energy: -787.354 Base-Backbone interact. energy: -3.580 local terms energy: -867.178476 where: bonds (distance) C4'-P energy: -155.864 bonds (distance) P-C4' energy: -163.139 flat angles C4'-P-C4' energy: -184.042 flat angles P-C4'-P energy: -119.689 tors. eta vs tors. theta energy: -244.445 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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2633.503384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.503384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.118889 (E_RNA) where: Base-Base interactions energy: -1831.970 where: short stacking energy: -785.855 Base-Backbone interact. energy: -3.771 local terms energy: -802.377516 where: bonds (distance) C4'-P energy: -137.171 bonds (distance) P-C4' energy: -141.098 flat angles C4'-P-C4' energy: -161.777 flat angles P-C4'-P energy: -118.879 tors. eta vs tors. theta energy: -243.453 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2441.376402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.376402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.080671 (E_RNA) where: Base-Base interactions energy: -1699.603 where: short stacking energy: -690.407 Base-Backbone interact. energy: -1.994 local terms energy: -750.484407 where: bonds (distance) C4'-P energy: -134.803 bonds (distance) P-C4' energy: -145.712 flat angles C4'-P-C4' energy: -164.651 flat angles P-C4'-P energy: -103.801 tors. eta vs tors. theta energy: -201.517 Dist. restrs. and SS energy: 10.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2373.038064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.038064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.641524 (E_RNA) where: Base-Base interactions energy: -1636.603 where: short stacking energy: -680.269 Base-Backbone interact. energy: 1.438 local terms energy: -740.477265 where: bonds (distance) C4'-P energy: -135.525 bonds (distance) P-C4' energy: -128.527 flat angles C4'-P-C4' energy: -166.558 flat angles P-C4'-P energy: -107.878 tors. eta vs tors. theta energy: -201.990 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: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2356.369208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.369208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.039627 (E_RNA) where: Base-Base interactions energy: -1625.100 where: short stacking energy: -671.685 Base-Backbone interact. energy: -3.133 local terms energy: -732.806619 where: bonds (distance) C4'-P energy: -134.065 bonds (distance) P-C4' energy: -135.231 flat angles C4'-P-C4' energy: -165.458 flat angles P-C4'-P energy: -107.675 tors. eta vs tors. theta energy: -190.377 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2091.152492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.152492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.059239 (E_RNA) where: Base-Base interactions energy: -1442.310 where: short stacking energy: -574.990 Base-Backbone interact. energy: 7.370 local terms energy: -668.118530 where: bonds (distance) C4'-P energy: -118.558 bonds (distance) P-C4' energy: -135.491 flat angles C4'-P-C4' energy: -159.066 flat angles P-C4'-P energy: -83.902 tors. eta vs tors. theta energy: -171.100 Dist. restrs. and SS energy: 11.907 (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: 410 Temperature: 1.250000 Total energy: -2033.674755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.674755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.468265 (E_RNA) where: Base-Base interactions energy: -1399.754 where: short stacking energy: -575.128 Base-Backbone interact. energy: -1.110 local terms energy: -638.604508 where: bonds (distance) C4'-P energy: -109.536 bonds (distance) P-C4' energy: -134.905 flat angles C4'-P-C4' energy: -140.545 flat angles P-C4'-P energy: -82.954 tors. eta vs tors. theta energy: -170.664 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1759.237455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.237455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.586661 (E_RNA) where: Base-Base interactions energy: -1207.901 where: short stacking energy: -484.581 Base-Backbone interact. energy: -2.965 local terms energy: -570.720990 where: bonds (distance) C4'-P energy: -114.519 bonds (distance) P-C4' energy: -115.490 flat angles C4'-P-C4' energy: -137.711 flat angles P-C4'-P energy: -86.065 tors. eta vs tors. theta energy: -116.936 Dist. restrs. and SS energy: 22.349 (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: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1843.571066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.571066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.569060 (E_RNA) where: Base-Base interactions energy: -1278.772 where: short stacking energy: -517.737 Base-Backbone interact. energy: -0.268 local terms energy: -570.529149 where: bonds (distance) C4'-P energy: -117.114 bonds (distance) P-C4' energy: -113.068 flat angles C4'-P-C4' energy: -125.375 flat angles P-C4'-P energy: -77.323 tors. eta vs tors. theta energy: -137.648 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2766.049607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.049607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.739672 (E_RNA) where: Base-Base interactions energy: -1920.249 where: short stacking energy: -803.970 Base-Backbone interact. energy: -0.169 local terms energy: -854.321977 where: bonds (distance) C4'-P energy: -160.602 bonds (distance) P-C4' energy: -154.269 flat angles C4'-P-C4' energy: -180.199 flat angles P-C4'-P energy: -124.028 tors. eta vs tors. theta energy: -235.224 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2692.834947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.834947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.364418 (E_RNA) where: Base-Base interactions energy: -1871.994 where: short stacking energy: -807.799 Base-Backbone interact. energy: -3.831 local terms energy: -819.539480 where: bonds (distance) C4'-P energy: -133.170 bonds (distance) P-C4' energy: -156.163 flat angles C4'-P-C4' energy: -166.175 flat angles P-C4'-P energy: -120.840 tors. eta vs tors. theta energy: -243.191 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2634.758629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.758629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.645489 (E_RNA) where: Base-Base interactions energy: -1807.695 where: short stacking energy: -784.009 Base-Backbone interact. energy: -3.833 local terms energy: -827.116918 where: bonds (distance) C4'-P energy: -160.328 bonds (distance) P-C4' energy: -145.514 flat angles C4'-P-C4' energy: -170.253 flat angles P-C4'-P energy: -117.520 tors. eta vs tors. theta energy: -233.504 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2413.810836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.810836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.531092 (E_RNA) where: Base-Base interactions energy: -1687.240 where: short stacking energy: -672.162 Base-Backbone interact. energy: 0.353 local terms energy: -733.643911 where: bonds (distance) C4'-P energy: -141.114 bonds (distance) P-C4' energy: -128.470 flat angles C4'-P-C4' energy: -171.721 flat angles P-C4'-P energy: -106.362 tors. eta vs tors. theta energy: -185.977 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2383.559205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.559205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.633460 (E_RNA) where: Base-Base interactions energy: -1642.413 where: short stacking energy: -698.007 Base-Backbone interact. energy: -6.671 local terms energy: -736.549415 where: bonds (distance) C4'-P energy: -129.794 bonds (distance) P-C4' energy: -129.912 flat angles C4'-P-C4' energy: -169.220 flat angles P-C4'-P energy: -105.459 tors. eta vs tors. theta energy: -202.164 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -2299.483552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.483552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.311770 (E_RNA) where: Base-Base interactions energy: -1613.209 where: short stacking energy: -662.093 Base-Backbone interact. energy: 1.698 local terms energy: -689.801378 where: bonds (distance) C4'-P energy: -113.964 bonds (distance) P-C4' energy: -142.656 flat angles C4'-P-C4' energy: -147.492 flat angles P-C4'-P energy: -90.864 tors. eta vs tors. theta energy: -194.826 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: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2112.257296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.257296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.566639 (E_RNA) where: Base-Base interactions energy: -1439.147 where: short stacking energy: -598.547 Base-Backbone interact. energy: -3.323 local terms energy: -681.096915 where: bonds (distance) C4'-P energy: -131.822 bonds (distance) P-C4' energy: -133.010 flat angles C4'-P-C4' energy: -155.650 flat angles P-C4'-P energy: -95.662 tors. eta vs tors. theta energy: -164.953 Dist. restrs. and SS energy: 11.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -2033.792204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.792204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.861250 (E_RNA) where: Base-Base interactions energy: -1403.707 where: short stacking energy: -571.886 Base-Backbone interact. energy: -1.421 local terms energy: -632.733924 where: bonds (distance) C4'-P energy: -111.882 bonds (distance) P-C4' energy: -133.237 flat angles C4'-P-C4' energy: -138.744 flat angles P-C4'-P energy: -96.200 tors. eta vs tors. theta energy: -152.671 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1782.744861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.744861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.986967 (E_RNA) where: Base-Base interactions energy: -1208.382 where: short stacking energy: -468.688 Base-Backbone interact. energy: -1.251 local terms energy: -580.354378 where: bonds (distance) C4'-P energy: -109.295 bonds (distance) P-C4' energy: -130.773 flat angles C4'-P-C4' energy: -118.135 flat angles P-C4'-P energy: -99.477 tors. eta vs tors. theta energy: -122.674 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1782.961304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.961304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.577283 (E_RNA) where: Base-Base interactions energy: -1210.566 where: short stacking energy: -487.423 Base-Backbone interact. energy: -0.742 local terms energy: -576.270121 where: bonds (distance) C4'-P energy: -124.989 bonds (distance) P-C4' energy: -127.508 flat angles C4'-P-C4' energy: -130.252 flat angles P-C4'-P energy: -79.021 tors. eta vs tors. theta energy: -114.500 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2759.855534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.855534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.777465 (E_RNA) where: Base-Base interactions energy: -1904.666 where: short stacking energy: -797.231 Base-Backbone interact. energy: -5.202 local terms energy: -857.909557 where: bonds (distance) C4'-P energy: -159.727 bonds (distance) P-C4' energy: -150.898 flat angles C4'-P-C4' energy: -185.644 flat angles P-C4'-P energy: -127.089 tors. eta vs tors. theta energy: -234.551 Dist. restrs. and SS energy: 7.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2716.044947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.044947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.365295 (E_RNA) where: Base-Base interactions energy: -1844.361 where: short stacking energy: -787.850 Base-Backbone interact. energy: -3.787 local terms energy: -869.217111 where: bonds (distance) C4'-P energy: -155.868 bonds (distance) P-C4' energy: -168.770 flat angles C4'-P-C4' energy: -177.058 flat angles P-C4'-P energy: -129.243 tors. eta vs tors. theta energy: -238.278 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2643.473307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.473307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.755145 (E_RNA) where: Base-Base interactions energy: -1834.021 where: short stacking energy: -792.075 Base-Backbone interact. energy: -1.916 local terms energy: -810.818505 where: bonds (distance) C4'-P energy: -153.308 bonds (distance) P-C4' energy: -154.439 flat angles C4'-P-C4' energy: -168.228 flat angles P-C4'-P energy: -104.183 tors. eta vs tors. theta energy: -230.660 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2430.053566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.053566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.487365 (E_RNA) where: Base-Base interactions energy: -1708.723 where: short stacking energy: -683.690 Base-Backbone interact. energy: -1.522 local terms energy: -724.242600 where: bonds (distance) C4'-P energy: -141.866 bonds (distance) P-C4' energy: -141.691 flat angles C4'-P-C4' energy: -154.353 flat angles P-C4'-P energy: -105.937 tors. eta vs tors. theta energy: -180.397 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -2349.801668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.801668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.182197 (E_RNA) where: Base-Base interactions energy: -1600.482 where: short stacking energy: -650.151 Base-Backbone interact. energy: -4.272 local terms energy: -746.427434 where: bonds (distance) C4'-P energy: -133.765 bonds (distance) P-C4' energy: -152.691 flat angles C4'-P-C4' energy: -158.427 flat angles P-C4'-P energy: -108.062 tors. eta vs tors. theta energy: -193.482 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2302.222553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.222553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.798300 (E_RNA) where: Base-Base interactions energy: -1618.413 where: short stacking energy: -666.234 Base-Backbone interact. energy: -2.662 local terms energy: -683.723171 where: bonds (distance) C4'-P energy: -129.054 bonds (distance) P-C4' energy: -134.271 flat angles C4'-P-C4' energy: -146.060 flat angles P-C4'-P energy: -85.321 tors. eta vs tors. theta energy: -189.018 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: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -2080.844741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.844741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.576925 (E_RNA) where: Base-Base interactions energy: -1440.149 where: short stacking energy: -553.315 Base-Backbone interact. energy: -1.365 local terms energy: -646.062710 where: bonds (distance) C4'-P energy: -117.510 bonds (distance) P-C4' energy: -136.950 flat angles C4'-P-C4' energy: -150.430 flat angles P-C4'-P energy: -100.109 tors. eta vs tors. theta energy: -141.064 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -2063.039560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.039560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.207249 (E_RNA) where: Base-Base interactions energy: -1437.366 where: short stacking energy: -623.125 Base-Backbone interact. energy: -3.581 local terms energy: -631.260211 where: bonds (distance) C4'-P energy: -118.353 bonds (distance) P-C4' energy: -102.080 flat angles C4'-P-C4' energy: -123.449 flat angles P-C4'-P energy: -103.526 tors. eta vs tors. theta energy: -183.852 Dist. restrs. and SS energy: 9.168 (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: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1867.287832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.287832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.335031 (E_RNA) where: Base-Base interactions energy: -1276.229 where: short stacking energy: -536.151 Base-Backbone interact. energy: -0.880 local terms energy: -597.225307 where: bonds (distance) C4'-P energy: -114.405 bonds (distance) P-C4' energy: -120.818 flat angles C4'-P-C4' energy: -153.847 flat angles P-C4'-P energy: -74.812 tors. eta vs tors. theta energy: -133.343 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1666.349586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.349586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.769201 (E_RNA) where: Base-Base interactions energy: -1119.764 where: short stacking energy: -451.970 Base-Backbone interact. energy: 2.604 local terms energy: -564.609102 where: bonds (distance) C4'-P energy: -121.651 bonds (distance) P-C4' energy: -137.923 flat angles C4'-P-C4' energy: -114.177 flat angles P-C4'-P energy: -73.490 tors. eta vs tors. theta energy: -117.367 Dist. restrs. and SS energy: 15.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2757.419202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.419202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.337008 (E_RNA) where: Base-Base interactions energy: -1910.980 where: short stacking energy: -788.484 Base-Backbone interact. energy: -1.362 local terms energy: -852.994907 where: bonds (distance) C4'-P energy: -149.001 bonds (distance) P-C4' energy: -172.960 flat angles C4'-P-C4' energy: -179.743 flat angles P-C4'-P energy: -119.081 tors. eta vs tors. theta energy: -232.210 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2713.373114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.373114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.401333 (E_RNA) where: Base-Base interactions energy: -1868.810 where: short stacking energy: -770.637 Base-Backbone interact. energy: -3.967 local terms energy: -844.624820 where: bonds (distance) C4'-P energy: -167.156 bonds (distance) P-C4' energy: -148.785 flat angles C4'-P-C4' energy: -177.639 flat angles P-C4'-P energy: -119.411 tors. eta vs tors. theta energy: -231.634 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2635.008680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.008680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.586348 (E_RNA) where: Base-Base interactions energy: -1809.970 where: short stacking energy: -742.951 Base-Backbone interact. energy: -1.054 local terms energy: -826.562195 where: bonds (distance) C4'-P energy: -142.647 bonds (distance) P-C4' energy: -148.091 flat angles C4'-P-C4' energy: -177.034 flat angles P-C4'-P energy: -126.053 tors. eta vs tors. theta energy: -232.738 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2449.564266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.564266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.841862 (E_RNA) where: Base-Base interactions energy: -1708.816 where: short stacking energy: -699.427 Base-Backbone interact. energy: -0.292 local terms energy: -742.733880 where: bonds (distance) C4'-P energy: -140.679 bonds (distance) P-C4' energy: -129.705 flat angles C4'-P-C4' energy: -160.923 flat angles P-C4'-P energy: -107.859 tors. eta vs tors. theta energy: -203.568 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: 413 Temperature: 1.100000 Total energy: -2427.678747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.678747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.078210 (E_RNA) where: Base-Base interactions energy: -1715.552 where: short stacking energy: -682.388 Base-Backbone interact. energy: -0.536 local terms energy: -716.990622 where: bonds (distance) C4'-P energy: -119.246 bonds (distance) P-C4' energy: -157.314 flat angles C4'-P-C4' energy: -152.785 flat angles P-C4'-P energy: -111.806 tors. eta vs tors. theta energy: -175.839 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2215.264886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.264886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.913299 (E_RNA) where: Base-Base interactions energy: -1560.368 where: short stacking energy: -628.263 Base-Backbone interact. energy: -0.545 local terms energy: -657.000431 where: bonds (distance) C4'-P energy: -120.494 bonds (distance) P-C4' energy: -123.574 flat angles C4'-P-C4' energy: -162.038 flat angles P-C4'-P energy: -87.982 tors. eta vs tors. theta energy: -162.913 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -2094.803830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.803830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.238128 (E_RNA) where: Base-Base interactions energy: -1431.351 where: short stacking energy: -581.661 Base-Backbone interact. energy: -2.448 local terms energy: -674.439787 where: bonds (distance) C4'-P energy: -139.163 bonds (distance) P-C4' energy: -128.553 flat angles C4'-P-C4' energy: -161.201 flat angles P-C4'-P energy: -84.026 tors. eta vs tors. theta energy: -161.496 Dist. restrs. and SS energy: 13.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -2029.891621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.891621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.576683 (E_RNA) where: Base-Base interactions energy: -1414.138 where: short stacking energy: -577.137 Base-Backbone interact. energy: 0.074 local terms energy: -628.512634 where: bonds (distance) C4'-P energy: -135.051 bonds (distance) P-C4' energy: -116.297 flat angles C4'-P-C4' energy: -137.137 flat angles P-C4'-P energy: -84.444 tors. eta vs tors. theta energy: -155.584 Dist. restrs. and SS energy: 12.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1801.395992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.395992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.357438 (E_RNA) where: Base-Base interactions energy: -1242.357 where: short stacking energy: -519.746 Base-Backbone interact. energy: 0.128 local terms energy: -573.129131 where: bonds (distance) C4'-P energy: -121.182 bonds (distance) P-C4' energy: -121.012 flat angles C4'-P-C4' energy: -134.252 flat angles P-C4'-P energy: -67.339 tors. eta vs tors. theta energy: -129.344 Dist. restrs. and SS energy: 13.961 (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: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1705.951216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.951216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.356121 (E_RNA) where: Base-Base interactions energy: -1157.753 where: short stacking energy: -479.676 Base-Backbone interact. energy: 3.330 local terms energy: -577.932256 where: bonds (distance) C4'-P energy: -136.474 bonds (distance) P-C4' energy: -125.728 flat angles C4'-P-C4' energy: -120.769 flat angles P-C4'-P energy: -74.006 tors. eta vs tors. theta energy: -120.954 Dist. restrs. and SS energy: 26.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2748.611875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.611875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.964484 (E_RNA) where: Base-Base interactions energy: -1912.645 where: short stacking energy: -804.537 Base-Backbone interact. energy: -3.733 local terms energy: -840.586646 where: bonds (distance) C4'-P energy: -140.924 bonds (distance) P-C4' energy: -156.611 flat angles C4'-P-C4' energy: -176.194 flat angles P-C4'-P energy: -130.384 tors. eta vs tors. theta energy: -236.473 Dist. restrs. and SS energy: 8.353 (S_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: 414 Temperature: 0.950000 Total energy: -2707.260830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.260830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.725377 (E_RNA) where: Base-Base interactions energy: -1850.305 where: short stacking energy: -794.961 Base-Backbone interact. energy: -1.100 local terms energy: -858.320365 where: bonds (distance) C4'-P energy: -157.414 bonds (distance) P-C4' energy: -159.155 flat angles C4'-P-C4' energy: -184.505 flat angles P-C4'-P energy: -118.122 tors. eta vs tors. theta energy: -239.125 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2569.676803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.676803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.337081 (E_RNA) where: Base-Base interactions energy: -1775.887 where: short stacking energy: -749.639 Base-Backbone interact. energy: 2.003 local terms energy: -797.453548 where: bonds (distance) C4'-P energy: -153.327 bonds (distance) P-C4' energy: -147.612 flat angles C4'-P-C4' energy: -164.073 flat angles P-C4'-P energy: -113.610 tors. eta vs tors. theta energy: -218.831 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2438.299087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.299087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.323533 (E_RNA) where: Base-Base interactions energy: -1660.657 where: short stacking energy: -691.781 Base-Backbone interact. energy: -1.004 local terms energy: -782.662572 where: bonds (distance) C4'-P energy: -153.857 bonds (distance) P-C4' energy: -141.986 flat angles C4'-P-C4' energy: -181.609 flat angles P-C4'-P energy: -115.550 tors. eta vs tors. theta energy: -189.660 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2392.482025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.482025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.158682 (E_RNA) where: Base-Base interactions energy: -1690.099 where: short stacking energy: -668.167 Base-Backbone interact. energy: -1.784 local terms energy: -706.276271 where: bonds (distance) C4'-P energy: -128.832 bonds (distance) P-C4' energy: -133.056 flat angles C4'-P-C4' energy: -168.499 flat angles P-C4'-P energy: -92.616 tors. eta vs tors. theta energy: -183.273 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -2211.095707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.095707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.683315 (E_RNA) where: Base-Base interactions energy: -1547.117 where: short stacking energy: -638.792 Base-Backbone interact. energy: 0.675 local terms energy: -669.241807 where: bonds (distance) C4'-P energy: -128.112 bonds (distance) P-C4' energy: -116.803 flat angles C4'-P-C4' energy: -153.675 flat angles P-C4'-P energy: -93.528 tors. eta vs tors. theta energy: -177.124 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -2090.497442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.497442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.256843 (E_RNA) where: Base-Base interactions energy: -1427.841 where: short stacking energy: -601.324 Base-Backbone interact. energy: 2.096 local terms energy: -675.510934 where: bonds (distance) C4'-P energy: -121.685 bonds (distance) P-C4' energy: -133.838 flat angles C4'-P-C4' energy: -149.115 flat angles P-C4'-P energy: -96.617 tors. eta vs tors. theta energy: -174.256 Dist. restrs. and SS energy: 10.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -2001.567293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.567293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.305196 (E_RNA) where: Base-Base interactions energy: -1376.422 where: short stacking energy: -580.962 Base-Backbone interact. energy: -0.883 local terms energy: -631.001020 where: bonds (distance) C4'-P energy: -116.169 bonds (distance) P-C4' energy: -124.427 flat angles C4'-P-C4' energy: -146.373 flat angles P-C4'-P energy: -81.304 tors. eta vs tors. theta energy: -162.728 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1819.107527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.107527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.409703 (E_RNA) where: Base-Base interactions energy: -1229.522 where: short stacking energy: -505.563 Base-Backbone interact. energy: -3.652 local terms energy: -599.236000 where: bonds (distance) C4'-P energy: -128.208 bonds (distance) P-C4' energy: -127.959 flat angles C4'-P-C4' energy: -117.560 flat angles P-C4'-P energy: -85.754 tors. eta vs tors. theta energy: -139.755 Dist. restrs. and SS energy: 13.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1715.901452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.901452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.996526 (E_RNA) where: Base-Base interactions energy: -1176.573 where: short stacking energy: -478.136 Base-Backbone interact. energy: -2.830 local terms energy: -549.593519 where: bonds (distance) C4'-P energy: -111.324 bonds (distance) P-C4' energy: -110.760 flat angles C4'-P-C4' energy: -124.866 flat angles P-C4'-P energy: -84.096 tors. eta vs tors. theta energy: -118.547 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: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2742.704051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.704051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.382720 (E_RNA) where: Base-Base interactions energy: -1899.094 where: short stacking energy: -787.999 Base-Backbone interact. energy: -4.664 local terms energy: -850.624626 where: bonds (distance) C4'-P energy: -156.821 bonds (distance) P-C4' energy: -150.132 flat angles C4'-P-C4' energy: -178.349 flat angles P-C4'-P energy: -131.380 tors. eta vs tors. theta energy: -233.941 Dist. restrs. and SS energy: 11.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2729.209821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.209821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.775040 (E_RNA) where: Base-Base interactions energy: -1874.963 where: short stacking energy: -775.570 Base-Backbone interact. energy: -5.377 local terms energy: -852.434858 where: bonds (distance) C4'-P energy: -166.029 bonds (distance) P-C4' energy: -153.262 flat angles C4'-P-C4' energy: -176.296 flat angles P-C4'-P energy: -110.625 tors. eta vs tors. theta energy: -246.222 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: 415 Temperature: 1.000000 Total energy: -2592.540702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.540702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.549429 (E_RNA) where: Base-Base interactions energy: -1790.040 where: short stacking energy: -769.438 Base-Backbone interact. energy: -3.728 local terms energy: -800.781788 where: bonds (distance) C4'-P energy: -151.783 bonds (distance) P-C4' energy: -140.587 flat angles C4'-P-C4' energy: -175.672 flat angles P-C4'-P energy: -107.020 tors. eta vs tors. theta energy: -225.720 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: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2457.571854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.571854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.472029 (E_RNA) where: Base-Base interactions energy: -1712.477 where: short stacking energy: -663.810 Base-Backbone interact. energy: -2.547 local terms energy: -746.447770 where: bonds (distance) C4'-P energy: -151.828 bonds (distance) P-C4' energy: -136.346 flat angles C4'-P-C4' energy: -172.660 flat angles P-C4'-P energy: -109.735 tors. eta vs tors. theta energy: -175.879 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -2394.279450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.279450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.771597 (E_RNA) where: Base-Base interactions energy: -1667.525 where: short stacking energy: -689.313 Base-Backbone interact. energy: 0.871 local terms energy: -730.117709 where: bonds (distance) C4'-P energy: -147.370 bonds (distance) P-C4' energy: -118.514 flat angles C4'-P-C4' energy: -165.330 flat angles P-C4'-P energy: -107.107 tors. eta vs tors. theta energy: -191.796 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -2202.976994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.976994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.930159 (E_RNA) where: Base-Base interactions energy: -1529.098 where: short stacking energy: -629.837 Base-Backbone interact. energy: 4.423 local terms energy: -684.255011 where: bonds (distance) C4'-P energy: -129.582 bonds (distance) P-C4' energy: -133.854 flat angles C4'-P-C4' energy: -151.123 flat angles P-C4'-P energy: -89.304 tors. eta vs tors. theta energy: -180.392 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2064.939823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.939823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.861675 (E_RNA) where: Base-Base interactions energy: -1429.609 where: short stacking energy: -588.170 Base-Backbone interact. energy: -3.615 local terms energy: -640.638088 where: bonds (distance) C4'-P energy: -129.216 bonds (distance) P-C4' energy: -116.654 flat angles C4'-P-C4' energy: -140.269 flat angles P-C4'-P energy: -94.244 tors. eta vs tors. theta energy: -160.256 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -2062.928915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.928915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.276152 (E_RNA) where: Base-Base interactions energy: -1408.684 where: short stacking energy: -597.675 Base-Backbone interact. energy: -1.474 local terms energy: -665.117421 where: bonds (distance) C4'-P energy: -117.912 bonds (distance) P-C4' energy: -129.745 flat angles C4'-P-C4' energy: -158.294 flat angles P-C4'-P energy: -83.604 tors. eta vs tors. theta energy: -175.563 Dist. restrs. and SS energy: 12.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1818.488264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.488264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.409962 (E_RNA) where: Base-Base interactions energy: -1250.164 where: short stacking energy: -478.889 Base-Backbone interact. energy: -2.696 local terms energy: -577.550346 where: bonds (distance) C4'-P energy: -121.430 bonds (distance) P-C4' energy: -120.792 flat angles C4'-P-C4' energy: -130.567 flat angles P-C4'-P energy: -90.228 tors. eta vs tors. theta energy: -114.534 Dist. restrs. and SS energy: 11.922 (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: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1736.213967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.213967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.302726 (E_RNA) where: Base-Base interactions energy: -1212.267 where: short stacking energy: -473.300 Base-Backbone interact. energy: 8.641 local terms energy: -539.676743 where: bonds (distance) C4'-P energy: -113.417 bonds (distance) P-C4' energy: -123.516 flat angles C4'-P-C4' energy: -101.614 flat angles P-C4'-P energy: -80.333 tors. eta vs tors. theta energy: -120.797 Dist. restrs. and SS energy: 7.089 (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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2767.761976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.761976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.120555 (E_RNA) where: Base-Base interactions energy: -1904.809 where: short stacking energy: -791.809 Base-Backbone interact. energy: -3.505 local terms energy: -869.806631 where: bonds (distance) C4'-P energy: -152.764 bonds (distance) P-C4' energy: -161.077 flat angles C4'-P-C4' energy: -184.984 flat angles P-C4'-P energy: -130.567 tors. eta vs tors. theta energy: -240.414 Dist. restrs. and SS energy: 10.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2707.282254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.282254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.344342 (E_RNA) where: Base-Base interactions energy: -1857.244 where: short stacking energy: -779.103 Base-Backbone interact. energy: 0.017 local terms energy: -853.117618 where: bonds (distance) C4'-P energy: -157.467 bonds (distance) P-C4' energy: -158.766 flat angles C4'-P-C4' energy: -171.791 flat angles P-C4'-P energy: -121.693 tors. eta vs tors. theta energy: -243.399 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2615.815460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.815460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.484676 (E_RNA) where: Base-Base interactions energy: -1832.905 where: short stacking energy: -780.950 Base-Backbone interact. energy: 0.649 local terms energy: -785.228445 where: bonds (distance) C4'-P energy: -136.539 bonds (distance) P-C4' energy: -126.943 flat angles C4'-P-C4' energy: -177.203 flat angles P-C4'-P energy: -117.644 tors. eta vs tors. theta energy: -226.900 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: 416 Temperature: 1.050000 Total energy: -2457.258497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.258497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.054985 (E_RNA) where: Base-Base interactions energy: -1707.590 where: short stacking energy: -702.142 Base-Backbone interact. energy: -4.517 local terms energy: -748.947813 where: bonds (distance) C4'-P energy: -135.714 bonds (distance) P-C4' energy: -149.734 flat angles C4'-P-C4' energy: -173.248 flat angles P-C4'-P energy: -109.173 tors. eta vs tors. theta energy: -181.078 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2357.293318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.293318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.580831 (E_RNA) where: Base-Base interactions energy: -1615.955 where: short stacking energy: -678.882 Base-Backbone interact. energy: 4.094 local terms energy: -747.719132 where: bonds (distance) C4'-P energy: -132.319 bonds (distance) P-C4' energy: -143.419 flat angles C4'-P-C4' energy: -154.335 flat angles P-C4'-P energy: -101.689 tors. eta vs tors. theta energy: -215.957 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -2196.037042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.037042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.139259 (E_RNA) where: Base-Base interactions energy: -1491.242 where: short stacking energy: -598.053 Base-Backbone interact. energy: 1.557 local terms energy: -708.454644 where: bonds (distance) C4'-P energy: -146.534 bonds (distance) P-C4' energy: -135.422 flat angles C4'-P-C4' energy: -164.164 flat angles P-C4'-P energy: -100.463 tors. eta vs tors. theta energy: -161.872 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: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -2085.503970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.503970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.691570 (E_RNA) where: Base-Base interactions energy: -1449.034 where: short stacking energy: -582.335 Base-Backbone interact. energy: -4.261 local terms energy: -639.396124 where: bonds (distance) C4'-P energy: -133.121 bonds (distance) P-C4' energy: -134.543 flat angles C4'-P-C4' energy: -142.622 flat angles P-C4'-P energy: -74.135 tors. eta vs tors. theta energy: -154.975 Dist. restrs. and SS energy: 7.188 (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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1953.243642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.243642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.697890 (E_RNA) where: Base-Base interactions energy: -1324.988 where: short stacking energy: -538.644 Base-Backbone interact. energy: -3.386 local terms energy: -633.324486 where: bonds (distance) C4'-P energy: -129.395 bonds (distance) P-C4' energy: -146.003 flat angles C4'-P-C4' energy: -136.713 flat angles P-C4'-P energy: -70.815 tors. eta vs tors. theta energy: -150.398 Dist. restrs. and SS energy: 8.454 (S_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: 416 Temperature: 1.300000 Total energy: -1812.024329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.024329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.888361 (E_RNA) where: Base-Base interactions energy: -1240.003 where: short stacking energy: -520.557 Base-Backbone interact. energy: 0.811 local terms energy: -580.696093 where: bonds (distance) C4'-P energy: -138.464 bonds (distance) P-C4' energy: -128.629 flat angles C4'-P-C4' energy: -117.952 flat angles P-C4'-P energy: -83.357 tors. eta vs tors. theta energy: -112.294 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1704.853647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.853647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.907768 (E_RNA) where: Base-Base interactions energy: -1173.187 where: short stacking energy: -470.744 Base-Backbone interact. energy: 7.878 local terms energy: -557.598737 where: bonds (distance) C4'-P energy: -99.712 bonds (distance) P-C4' energy: -134.650 flat angles C4'-P-C4' energy: -131.343 flat angles P-C4'-P energy: -76.062 tors. eta vs tors. theta energy: -115.831 Dist. restrs. and SS energy: 18.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2754.486969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.486969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.549155 (E_RNA) where: Base-Base interactions energy: -1919.848 where: short stacking energy: -782.242 Base-Backbone interact. energy: -2.396 local terms energy: -843.305488 where: bonds (distance) C4'-P energy: -169.130 bonds (distance) P-C4' energy: -149.654 flat angles C4'-P-C4' energy: -185.595 flat angles P-C4'-P energy: -113.957 tors. eta vs tors. theta energy: -224.970 Dist. restrs. and SS energy: 11.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2681.457094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.457094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.343140 (E_RNA) where: Base-Base interactions energy: -1837.259 where: short stacking energy: -799.951 Base-Backbone interact. energy: -3.204 local terms energy: -843.879390 where: bonds (distance) C4'-P energy: -138.457 bonds (distance) P-C4' energy: -154.631 flat angles C4'-P-C4' energy: -182.224 flat angles P-C4'-P energy: -120.281 tors. eta vs tors. theta energy: -248.286 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: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2568.003121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.003121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.115912 (E_RNA) where: Base-Base interactions energy: -1761.821 where: short stacking energy: -746.600 Base-Backbone interact. energy: -3.922 local terms energy: -804.372722 where: bonds (distance) C4'-P energy: -159.084 bonds (distance) P-C4' energy: -141.523 flat angles C4'-P-C4' energy: -180.574 flat angles P-C4'-P energy: -93.078 tors. eta vs tors. theta energy: -230.115 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2475.467242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.467242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.213558 (E_RNA) where: Base-Base interactions energy: -1663.899 where: short stacking energy: -696.340 Base-Backbone interact. energy: -1.164 local terms energy: -812.150105 where: bonds (distance) C4'-P energy: -164.266 bonds (distance) P-C4' energy: -154.024 flat angles C4'-P-C4' energy: -174.980 flat angles P-C4'-P energy: -124.779 tors. eta vs tors. theta energy: -194.101 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2396.947287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.947287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.875713 (E_RNA) where: Base-Base interactions energy: -1676.083 where: short stacking energy: -678.180 Base-Backbone interact. energy: 3.238 local terms energy: -727.030452 where: bonds (distance) C4'-P energy: -158.298 bonds (distance) P-C4' energy: -131.312 flat angles C4'-P-C4' energy: -158.272 flat angles P-C4'-P energy: -98.784 tors. eta vs tors. theta energy: -180.365 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: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2248.521816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.521816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.740370 (E_RNA) where: Base-Base interactions energy: -1549.665 where: short stacking energy: -639.387 Base-Backbone interact. energy: -1.188 local terms energy: -700.887730 where: bonds (distance) C4'-P energy: -137.751 bonds (distance) P-C4' energy: -129.206 flat angles C4'-P-C4' energy: -151.495 flat angles P-C4'-P energy: -92.159 tors. eta vs tors. theta energy: -190.277 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -2103.446995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.446995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.729604 (E_RNA) where: Base-Base interactions energy: -1484.509 where: short stacking energy: -609.714 Base-Backbone interact. energy: 0.832 local terms energy: -634.053142 where: bonds (distance) C4'-P energy: -118.823 bonds (distance) P-C4' energy: -126.905 flat angles C4'-P-C4' energy: -145.460 flat angles P-C4'-P energy: -89.455 tors. eta vs tors. theta energy: -153.410 Dist. restrs. and SS energy: 14.283 (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: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -2014.394199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.394199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.239711 (E_RNA) where: Base-Base interactions energy: -1379.821 where: short stacking energy: -567.536 Base-Backbone interact. energy: -4.505 local terms energy: -637.913906 where: bonds (distance) C4'-P energy: -122.870 bonds (distance) P-C4' energy: -151.819 flat angles C4'-P-C4' energy: -140.394 flat angles P-C4'-P energy: -75.085 tors. eta vs tors. theta energy: -147.746 Dist. restrs. and SS energy: 7.846 (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: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1895.017307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.017307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.116268 (E_RNA) where: Base-Base interactions energy: -1283.627 where: short stacking energy: -511.168 Base-Backbone interact. energy: -3.513 local terms energy: -611.976182 where: bonds (distance) C4'-P energy: -133.409 bonds (distance) P-C4' energy: -122.500 flat angles C4'-P-C4' energy: -141.142 flat angles P-C4'-P energy: -85.323 tors. eta vs tors. theta energy: -129.602 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1788.819616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.819616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.966229 (E_RNA) where: Base-Base interactions energy: -1239.342 where: short stacking energy: -477.962 Base-Backbone interact. energy: -0.824 local terms energy: -562.800345 where: bonds (distance) C4'-P energy: -124.680 bonds (distance) P-C4' energy: -109.035 flat angles C4'-P-C4' energy: -121.081 flat angles P-C4'-P energy: -91.343 tors. eta vs tors. theta energy: -116.661 Dist. restrs. and SS energy: 14.147 (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: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2758.854272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.854272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.489526 (E_RNA) where: Base-Base interactions energy: -1967.628 where: short stacking energy: -782.455 Base-Backbone interact. energy: -3.300 local terms energy: -797.561117 where: bonds (distance) C4'-P energy: -153.122 bonds (distance) P-C4' energy: -158.189 flat angles C4'-P-C4' energy: -172.051 flat angles P-C4'-P energy: -99.475 tors. eta vs tors. theta energy: -214.724 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2716.068696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.068696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.090263 (E_RNA) where: Base-Base interactions energy: -1840.410 where: short stacking energy: -782.419 Base-Backbone interact. energy: -3.700 local terms energy: -873.980549 where: bonds (distance) C4'-P energy: -149.448 bonds (distance) P-C4' energy: -172.082 flat angles C4'-P-C4' energy: -177.178 flat angles P-C4'-P energy: -122.424 tors. eta vs tors. theta energy: -252.848 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2558.629468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.629468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.897563 (E_RNA) where: Base-Base interactions energy: -1781.431 where: short stacking energy: -729.908 Base-Backbone interact. energy: -1.341 local terms energy: -778.125091 where: bonds (distance) C4'-P energy: -149.799 bonds (distance) P-C4' energy: -137.124 flat angles C4'-P-C4' energy: -168.129 flat angles P-C4'-P energy: -97.407 tors. eta vs tors. theta energy: -225.666 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: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2479.403900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.403900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.888951 (E_RNA) where: Base-Base interactions energy: -1713.593 where: short stacking energy: -710.210 Base-Backbone interact. energy: -1.770 local terms energy: -767.525871 where: bonds (distance) C4'-P energy: -153.255 bonds (distance) P-C4' energy: -148.191 flat angles C4'-P-C4' energy: -155.411 flat angles P-C4'-P energy: -104.855 tors. eta vs tors. theta energy: -205.815 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2405.888251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.888251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.399101 (E_RNA) where: Base-Base interactions energy: -1711.766 where: short stacking energy: -661.930 Base-Backbone interact. energy: 3.289 local terms energy: -700.921760 where: bonds (distance) C4'-P energy: -130.552 bonds (distance) P-C4' energy: -144.293 flat angles C4'-P-C4' energy: -159.729 flat angles P-C4'-P energy: -98.538 tors. eta vs tors. theta energy: -167.810 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: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2252.245593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.245593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.960617 (E_RNA) where: Base-Base interactions energy: -1574.049 where: short stacking energy: -674.690 Base-Backbone interact. energy: -4.567 local terms energy: -680.344384 where: bonds (distance) C4'-P energy: -133.862 bonds (distance) P-C4' energy: -141.831 flat angles C4'-P-C4' energy: -151.421 flat angles P-C4'-P energy: -71.446 tors. eta vs tors. theta energy: -181.785 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -2097.921144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.921144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.674658 (E_RNA) where: Base-Base interactions energy: -1439.042 where: short stacking energy: -564.940 Base-Backbone interact. energy: -4.900 local terms energy: -669.732687 where: bonds (distance) C4'-P energy: -113.900 bonds (distance) P-C4' energy: -155.312 flat angles C4'-P-C4' energy: -145.575 flat angles P-C4'-P energy: -92.931 tors. eta vs tors. theta energy: -162.016 Dist. restrs. and SS energy: 15.754 (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: 418 Temperature: 1.250000 Total energy: -1982.222433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.222433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.917676 (E_RNA) where: Base-Base interactions energy: -1359.390 where: short stacking energy: -529.716 Base-Backbone interact. energy: 2.283 local terms energy: -629.810124 where: bonds (distance) C4'-P energy: -125.562 bonds (distance) P-C4' energy: -129.116 flat angles C4'-P-C4' energy: -129.688 flat angles P-C4'-P energy: -87.353 tors. eta vs tors. theta energy: -158.091 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: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1913.634273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.634273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.205297 (E_RNA) where: Base-Base interactions energy: -1308.241 where: short stacking energy: -506.322 Base-Backbone interact. energy: 2.936 local terms energy: -619.899873 where: bonds (distance) C4'-P energy: -110.219 bonds (distance) P-C4' energy: -124.144 flat angles C4'-P-C4' energy: -161.226 flat angles P-C4'-P energy: -72.982 tors. eta vs tors. theta energy: -151.329 Dist. restrs. and SS energy: 11.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1867.919823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.919823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.113743 (E_RNA) where: Base-Base interactions energy: -1312.806 where: short stacking energy: -521.264 Base-Backbone interact. energy: 9.708 local terms energy: -574.016187 where: bonds (distance) C4'-P energy: -126.688 bonds (distance) P-C4' energy: -105.657 flat angles C4'-P-C4' energy: -128.980 flat angles P-C4'-P energy: -75.111 tors. eta vs tors. theta energy: -137.580 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2771.542320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.542320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.552597 (E_RNA) where: Base-Base interactions energy: -1922.300 where: short stacking energy: -801.055 Base-Backbone interact. energy: 5.481 local terms energy: -867.734266 where: bonds (distance) C4'-P energy: -146.494 bonds (distance) P-C4' energy: -168.237 flat angles C4'-P-C4' energy: -188.012 flat angles P-C4'-P energy: -122.633 tors. eta vs tors. theta energy: -242.358 Dist. restrs. and SS energy: 13.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2721.354855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.354855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.992534 (E_RNA) where: Base-Base interactions energy: -1864.803 where: short stacking energy: -816.456 Base-Backbone interact. energy: -2.285 local terms energy: -855.905247 where: bonds (distance) C4'-P energy: -149.256 bonds (distance) P-C4' energy: -140.715 flat angles C4'-P-C4' energy: -187.150 flat angles P-C4'-P energy: -123.819 tors. eta vs tors. theta energy: -254.965 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2540.808453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.808453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.016002 (E_RNA) where: Base-Base interactions energy: -1754.567 where: short stacking energy: -747.475 Base-Backbone interact. energy: -0.843 local terms energy: -787.605795 where: bonds (distance) C4'-P energy: -141.425 bonds (distance) P-C4' energy: -154.010 flat angles C4'-P-C4' energy: -170.009 flat angles P-C4'-P energy: -110.331 tors. eta vs tors. theta energy: -211.831 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2434.062335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.062335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.308617 (E_RNA) where: Base-Base interactions energy: -1652.973 where: short stacking energy: -710.076 Base-Backbone interact. energy: -1.301 local terms energy: -782.033987 where: bonds (distance) C4'-P energy: -144.695 bonds (distance) P-C4' energy: -169.009 flat angles C4'-P-C4' energy: -166.689 flat angles P-C4'-P energy: -90.186 tors. eta vs tors. theta energy: -211.454 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: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2371.674508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.674508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.349620 (E_RNA) where: Base-Base interactions energy: -1652.233 where: short stacking energy: -661.662 Base-Backbone interact. energy: 9.034 local terms energy: -736.150842 where: bonds (distance) C4'-P energy: -139.459 bonds (distance) P-C4' energy: -150.774 flat angles C4'-P-C4' energy: -154.351 flat angles P-C4'-P energy: -107.946 tors. eta vs tors. theta energy: -183.622 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -2270.522228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.522228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.730836 (E_RNA) where: Base-Base interactions energy: -1576.380 where: short stacking energy: -658.675 Base-Backbone interact. energy: -5.575 local terms energy: -691.775351 where: bonds (distance) C4'-P energy: -128.722 bonds (distance) P-C4' energy: -133.020 flat angles C4'-P-C4' energy: -160.887 flat angles P-C4'-P energy: -89.276 tors. eta vs tors. theta energy: -179.870 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -2098.024291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.024291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.860594 (E_RNA) where: Base-Base interactions energy: -1479.578 where: short stacking energy: -622.099 Base-Backbone interact. energy: -0.817 local terms energy: -626.465679 where: bonds (distance) C4'-P energy: -112.130 bonds (distance) P-C4' energy: -132.989 flat angles C4'-P-C4' energy: -142.557 flat angles P-C4'-P energy: -75.497 tors. eta vs tors. theta energy: -163.292 Dist. restrs. and SS energy: 8.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -2005.477774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.477774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.510430 (E_RNA) where: Base-Base interactions energy: -1386.426 where: short stacking energy: -571.124 Base-Backbone interact. energy: -0.680 local terms energy: -622.404425 where: bonds (distance) C4'-P energy: -122.951 bonds (distance) P-C4' energy: -124.028 flat angles C4'-P-C4' energy: -123.144 flat angles P-C4'-P energy: -99.047 tors. eta vs tors. theta energy: -153.235 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1926.408070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.408070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.961283 (E_RNA) where: Base-Base interactions energy: -1358.453 where: short stacking energy: -564.905 Base-Backbone interact. energy: -2.065 local terms energy: -573.442657 where: bonds (distance) C4'-P energy: -110.132 bonds (distance) P-C4' energy: -107.245 flat angles C4'-P-C4' energy: -122.687 flat angles P-C4'-P energy: -89.527 tors. eta vs tors. theta energy: -143.852 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1782.116645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.116645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.162423 (E_RNA) where: Base-Base interactions energy: -1191.952 where: short stacking energy: -483.354 Base-Backbone interact. energy: -2.102 local terms energy: -597.109074 where: bonds (distance) C4'-P energy: -124.990 bonds (distance) P-C4' energy: -122.432 flat angles C4'-P-C4' energy: -159.307 flat angles P-C4'-P energy: -72.776 tors. eta vs tors. theta energy: -117.603 Dist. restrs. and SS energy: 9.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2764.760052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.760052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.880492 (E_RNA) where: Base-Base interactions energy: -1905.555 where: short stacking energy: -781.636 Base-Backbone interact. energy: -5.114 local terms energy: -862.211442 where: bonds (distance) C4'-P energy: -165.264 bonds (distance) P-C4' energy: -156.505 flat angles C4'-P-C4' energy: -186.751 flat angles P-C4'-P energy: -121.340 tors. eta vs tors. theta energy: -232.351 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2724.746743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.746743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.030058 (E_RNA) where: Base-Base interactions energy: -1888.525 where: short stacking energy: -812.172 Base-Backbone interact. energy: 0.069 local terms energy: -837.573501 where: bonds (distance) C4'-P energy: -151.369 bonds (distance) P-C4' energy: -148.239 flat angles C4'-P-C4' energy: -183.746 flat angles P-C4'-P energy: -95.451 tors. eta vs tors. theta energy: -258.770 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2583.551919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.551919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.563120 (E_RNA) where: Base-Base interactions energy: -1781.737 where: short stacking energy: -732.588 Base-Backbone interact. energy: -0.684 local terms energy: -803.141297 where: bonds (distance) C4'-P energy: -141.060 bonds (distance) P-C4' energy: -152.534 flat angles C4'-P-C4' energy: -182.708 flat angles P-C4'-P energy: -112.616 tors. eta vs tors. theta energy: -214.223 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2472.769165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.769165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.353181 (E_RNA) where: Base-Base interactions energy: -1702.341 where: short stacking energy: -711.055 Base-Backbone interact. energy: -2.796 local terms energy: -770.217025 where: bonds (distance) C4'-P energy: -138.560 bonds (distance) P-C4' energy: -145.917 flat angles C4'-P-C4' energy: -173.001 flat angles P-C4'-P energy: -104.517 tors. eta vs tors. theta energy: -208.222 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2347.853259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.853259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.324427 (E_RNA) where: Base-Base interactions energy: -1658.750 where: short stacking energy: -650.412 Base-Backbone interact. energy: 2.695 local terms energy: -694.269410 where: bonds (distance) C4'-P energy: -136.572 bonds (distance) P-C4' energy: -129.651 flat angles C4'-P-C4' energy: -155.834 flat angles P-C4'-P energy: -108.894 tors. eta vs tors. theta energy: -163.319 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2243.218554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.218554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.163087 (E_RNA) where: Base-Base interactions energy: -1565.152 where: short stacking energy: -639.499 Base-Backbone interact. energy: 2.563 local terms energy: -685.574124 where: bonds (distance) C4'-P energy: -137.516 bonds (distance) P-C4' energy: -126.350 flat angles C4'-P-C4' energy: -149.033 flat angles P-C4'-P energy: -81.930 tors. eta vs tors. theta energy: -190.745 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -2136.537490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.537490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.372757 (E_RNA) where: Base-Base interactions energy: -1504.775 where: short stacking energy: -620.599 Base-Backbone interact. energy: 6.474 local terms energy: -646.071832 where: bonds (distance) C4'-P energy: -102.778 bonds (distance) P-C4' energy: -137.839 flat angles C4'-P-C4' energy: -144.233 flat angles P-C4'-P energy: -87.284 tors. eta vs tors. theta energy: -173.939 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1930.919896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.919896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.355246 (E_RNA) where: Base-Base interactions energy: -1341.036 where: short stacking energy: -535.359 Base-Backbone interact. energy: -4.959 local terms energy: -589.359959 where: bonds (distance) C4'-P energy: -120.931 bonds (distance) P-C4' energy: -131.330 flat angles C4'-P-C4' energy: -120.724 flat angles P-C4'-P energy: -75.731 tors. eta vs tors. theta energy: -140.644 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1961.051149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.051149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.240239 (E_RNA) where: Base-Base interactions energy: -1366.107 where: short stacking energy: -557.392 Base-Backbone interact. energy: -0.853 local terms energy: -599.280069 where: bonds (distance) C4'-P energy: -121.352 bonds (distance) P-C4' energy: -134.472 flat angles C4'-P-C4' energy: -118.056 flat angles P-C4'-P energy: -72.657 tors. eta vs tors. theta energy: -152.742 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1812.836138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.836138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.183008 (E_RNA) where: Base-Base interactions energy: -1227.149 where: short stacking energy: -501.503 Base-Backbone interact. energy: -3.016 local terms energy: -592.017648 where: bonds (distance) C4'-P energy: -126.881 bonds (distance) P-C4' energy: -106.989 flat angles C4'-P-C4' energy: -130.466 flat angles P-C4'-P energy: -84.652 tors. eta vs tors. theta energy: -143.029 Dist. restrs. and SS energy: 9.347 (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: 421 Temperature: 0.900000 Total energy: -2751.495895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.495895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.894455 (E_RNA) where: Base-Base interactions energy: -1911.512 where: short stacking energy: -784.330 Base-Backbone interact. energy: -5.531 local terms energy: -841.851427 where: bonds (distance) C4'-P energy: -155.494 bonds (distance) P-C4' energy: -152.540 flat angles C4'-P-C4' energy: -189.290 flat angles P-C4'-P energy: -115.417 tors. eta vs tors. theta energy: -229.110 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2715.634615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.634615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.999393 (E_RNA) where: Base-Base interactions energy: -1862.306 where: short stacking energy: -800.366 Base-Backbone interact. energy: -0.809 local terms energy: -854.884263 where: bonds (distance) C4'-P energy: -160.510 bonds (distance) P-C4' energy: -142.563 flat angles C4'-P-C4' energy: -178.224 flat angles P-C4'-P energy: -120.384 tors. eta vs tors. theta energy: -253.203 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2557.672612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.672612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.027474 (E_RNA) where: Base-Base interactions energy: -1755.675 where: short stacking energy: -751.659 Base-Backbone interact. energy: -0.994 local terms energy: -802.358228 where: bonds (distance) C4'-P energy: -147.841 bonds (distance) P-C4' energy: -155.590 flat angles C4'-P-C4' energy: -164.426 flat angles P-C4'-P energy: -101.714 tors. eta vs tors. theta energy: -232.786 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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2452.076837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.076837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.730204 (E_RNA) where: Base-Base interactions energy: -1681.755 where: short stacking energy: -721.318 Base-Backbone interact. energy: 2.739 local terms energy: -775.714018 where: bonds (distance) C4'-P energy: -144.203 bonds (distance) P-C4' energy: -150.176 flat angles C4'-P-C4' energy: -160.867 flat angles P-C4'-P energy: -113.588 tors. eta vs tors. theta energy: -206.879 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2381.751942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.751942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.970496 (E_RNA) where: Base-Base interactions energy: -1679.191 where: short stacking energy: -694.668 Base-Backbone interact. energy: -2.595 local terms energy: -703.185077 where: bonds (distance) C4'-P energy: -140.098 bonds (distance) P-C4' energy: -126.955 flat angles C4'-P-C4' energy: -148.789 flat angles P-C4'-P energy: -105.274 tors. eta vs tors. theta energy: -182.069 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2203.888585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.888585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.806656 (E_RNA) where: Base-Base interactions energy: -1527.516 where: short stacking energy: -636.468 Base-Backbone interact. energy: -5.565 local terms energy: -674.725458 where: bonds (distance) C4'-P energy: -121.639 bonds (distance) P-C4' energy: -116.818 flat angles C4'-P-C4' energy: -166.671 flat angles P-C4'-P energy: -97.924 tors. eta vs tors. theta energy: -171.673 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2123.184402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.184402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.116302 (E_RNA) where: Base-Base interactions energy: -1478.728 where: short stacking energy: -610.230 Base-Backbone interact. energy: 7.358 local terms energy: -661.746211 where: bonds (distance) C4'-P energy: -120.269 bonds (distance) P-C4' energy: -141.313 flat angles C4'-P-C4' energy: -143.432 flat angles P-C4'-P energy: -87.776 tors. eta vs tors. theta energy: -168.956 Dist. restrs. and SS energy: 9.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1981.227614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.227614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.305016 (E_RNA) where: Base-Base interactions energy: -1361.458 where: short stacking energy: -548.760 Base-Backbone interact. energy: 2.920 local terms energy: -629.766969 where: bonds (distance) C4'-P energy: -128.817 bonds (distance) P-C4' energy: -132.295 flat angles C4'-P-C4' energy: -122.426 flat angles P-C4'-P energy: -92.133 tors. eta vs tors. theta energy: -154.097 Dist. restrs. and SS energy: 7.077 (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: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1869.958110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.958110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.181311 (E_RNA) where: Base-Base interactions energy: -1247.600 where: short stacking energy: -509.107 Base-Backbone interact. energy: -1.848 local terms energy: -630.733548 where: bonds (distance) C4'-P energy: -130.876 bonds (distance) P-C4' energy: -148.902 flat angles C4'-P-C4' energy: -153.941 flat angles P-C4'-P energy: -66.120 tors. eta vs tors. theta energy: -130.895 Dist. restrs. and SS energy: 10.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1793.592202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.592202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.172531 (E_RNA) where: Base-Base interactions energy: -1221.474 where: short stacking energy: -521.141 Base-Backbone interact. energy: -1.606 local terms energy: -580.092140 where: bonds (distance) C4'-P energy: -105.945 bonds (distance) P-C4' energy: -118.289 flat angles C4'-P-C4' energy: -121.280 flat angles P-C4'-P energy: -101.622 tors. eta vs tors. theta energy: -132.955 Dist. restrs. and SS energy: 9.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2727.543429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.543429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.276773 (E_RNA) where: Base-Base interactions energy: -1903.190 where: short stacking energy: -747.446 Base-Backbone interact. energy: -3.830 local terms energy: -829.256950 where: bonds (distance) C4'-P energy: -141.180 bonds (distance) P-C4' energy: -162.217 flat angles C4'-P-C4' energy: -178.121 flat angles P-C4'-P energy: -117.854 tors. eta vs tors. theta energy: -229.885 Dist. restrs. and SS energy: 8.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2705.800637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.800637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.684649 (E_RNA) where: Base-Base interactions energy: -1849.977 where: short stacking energy: -830.497 Base-Backbone interact. energy: -2.946 local terms energy: -854.761159 where: bonds (distance) C4'-P energy: -161.784 bonds (distance) P-C4' energy: -140.190 flat angles C4'-P-C4' energy: -184.481 flat angles P-C4'-P energy: -113.347 tors. eta vs tors. theta energy: -254.960 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: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2607.085182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.085182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.185097 (E_RNA) where: Base-Base interactions energy: -1792.925 where: short stacking energy: -767.853 Base-Backbone interact. energy: -3.696 local terms energy: -812.564544 where: bonds (distance) C4'-P energy: -133.455 bonds (distance) P-C4' energy: -158.143 flat angles C4'-P-C4' energy: -176.076 flat angles P-C4'-P energy: -113.676 tors. eta vs tors. theta energy: -231.214 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2470.399757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.399757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.259344 (E_RNA) where: Base-Base interactions energy: -1697.562 where: short stacking energy: -702.032 Base-Backbone interact. energy: 2.513 local terms energy: -778.210161 where: bonds (distance) C4'-P energy: -149.167 bonds (distance) P-C4' energy: -139.169 flat angles C4'-P-C4' energy: -167.411 flat angles P-C4'-P energy: -114.655 tors. eta vs tors. theta energy: -207.809 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2379.360910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.360910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.484939 (E_RNA) where: Base-Base interactions energy: -1663.583 where: short stacking energy: -641.251 Base-Backbone interact. energy: 2.612 local terms energy: -721.514268 where: bonds (distance) C4'-P energy: -130.677 bonds (distance) P-C4' energy: -149.257 flat angles C4'-P-C4' energy: -150.390 flat angles P-C4'-P energy: -117.328 tors. eta vs tors. theta energy: -173.862 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -2220.614226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.614226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.593924 (E_RNA) where: Base-Base interactions energy: -1528.779 where: short stacking energy: -651.554 Base-Backbone interact. energy: 2.785 local terms energy: -701.600007 where: bonds (distance) C4'-P energy: -125.550 bonds (distance) P-C4' energy: -132.230 flat angles C4'-P-C4' energy: -151.219 flat angles P-C4'-P energy: -105.762 tors. eta vs tors. theta energy: -186.838 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -2146.345217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.345217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.888849 (E_RNA) where: Base-Base interactions energy: -1492.101 where: short stacking energy: -604.551 Base-Backbone interact. energy: 3.188 local terms energy: -668.975633 where: bonds (distance) C4'-P energy: -140.165 bonds (distance) P-C4' energy: -127.067 flat angles C4'-P-C4' energy: -145.937 flat angles P-C4'-P energy: -92.591 tors. eta vs tors. theta energy: -163.217 Dist. restrs. and SS energy: 11.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1974.106464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.106464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.406378 (E_RNA) where: Base-Base interactions energy: -1356.030 where: short stacking energy: -553.168 Base-Backbone interact. energy: -0.671 local terms energy: -625.705468 where: bonds (distance) C4'-P energy: -138.964 bonds (distance) P-C4' energy: -117.817 flat angles C4'-P-C4' energy: -134.124 flat angles P-C4'-P energy: -88.190 tors. eta vs tors. theta energy: -146.611 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1861.450856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.450856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.179221 (E_RNA) where: Base-Base interactions energy: -1253.764 where: short stacking energy: -510.427 Base-Backbone interact. energy: 6.872 local terms energy: -621.287108 where: bonds (distance) C4'-P energy: -133.979 bonds (distance) P-C4' energy: -141.119 flat angles C4'-P-C4' energy: -130.403 flat angles P-C4'-P energy: -58.564 tors. eta vs tors. theta energy: -157.222 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: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1802.711865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.711865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.456859 (E_RNA) where: Base-Base interactions energy: -1206.114 where: short stacking energy: -482.748 Base-Backbone interact. energy: 2.609 local terms energy: -610.951853 where: bonds (distance) C4'-P energy: -133.831 bonds (distance) P-C4' energy: -136.958 flat angles C4'-P-C4' energy: -111.942 flat angles P-C4'-P energy: -87.159 tors. eta vs tors. theta energy: -141.063 Dist. restrs. and SS energy: 11.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2760.778614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.778614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.453011 (E_RNA) where: Base-Base interactions energy: -1910.146 where: short stacking energy: -761.187 Base-Backbone interact. energy: -6.203 local terms energy: -854.104395 where: bonds (distance) C4'-P energy: -156.143 bonds (distance) P-C4' energy: -152.516 flat angles C4'-P-C4' energy: -188.456 flat angles P-C4'-P energy: -121.661 tors. eta vs tors. theta energy: -235.329 Dist. restrs. and SS energy: 9.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2689.011410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.011410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.799399 (E_RNA) where: Base-Base interactions energy: -1856.418 where: short stacking energy: -793.165 Base-Backbone interact. energy: -1.258 local terms energy: -834.123445 where: bonds (distance) C4'-P energy: -142.688 bonds (distance) P-C4' energy: -147.885 flat angles C4'-P-C4' energy: -186.309 flat angles P-C4'-P energy: -110.774 tors. eta vs tors. theta energy: -246.467 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2606.534311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.534311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.437037 (E_RNA) where: Base-Base interactions energy: -1777.228 where: short stacking energy: -753.433 Base-Backbone interact. energy: 1.735 local terms energy: -832.943719 where: bonds (distance) C4'-P energy: -160.021 bonds (distance) P-C4' energy: -148.515 flat angles C4'-P-C4' energy: -180.676 flat angles P-C4'-P energy: -118.818 tors. eta vs tors. theta energy: -224.914 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: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2485.630442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.630442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.384010 (E_RNA) where: Base-Base interactions energy: -1715.863 where: short stacking energy: -696.470 Base-Backbone interact. energy: -3.128 local terms energy: -771.392455 where: bonds (distance) C4'-P energy: -155.186 bonds (distance) P-C4' energy: -141.416 flat angles C4'-P-C4' energy: -170.961 flat angles P-C4'-P energy: -101.027 tors. eta vs tors. theta energy: -202.803 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: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2361.725870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.725870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.993544 (E_RNA) where: Base-Base interactions energy: -1627.850 where: short stacking energy: -656.353 Base-Backbone interact. energy: -2.073 local terms energy: -734.071086 where: bonds (distance) C4'-P energy: -141.876 bonds (distance) P-C4' energy: -139.533 flat angles C4'-P-C4' energy: -168.928 flat angles P-C4'-P energy: -104.920 tors. eta vs tors. theta energy: -178.814 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -2235.948335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.948335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.338487 (E_RNA) where: Base-Base interactions energy: -1521.748 where: short stacking energy: -622.785 Base-Backbone interact. energy: -3.132 local terms energy: -714.458526 where: bonds (distance) C4'-P energy: -120.542 bonds (distance) P-C4' energy: -146.546 flat angles C4'-P-C4' energy: -152.014 flat angles P-C4'-P energy: -109.816 tors. eta vs tors. theta energy: -185.540 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: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -2150.504291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.504291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.739113 (E_RNA) where: Base-Base interactions energy: -1474.283 where: short stacking energy: -617.213 Base-Backbone interact. energy: -2.592 local terms energy: -687.864355 where: bonds (distance) C4'-P energy: -123.369 bonds (distance) P-C4' energy: -153.829 flat angles C4'-P-C4' energy: -154.655 flat angles P-C4'-P energy: -94.631 tors. eta vs tors. theta energy: -161.381 Dist. restrs. and SS energy: 14.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1998.900896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.900896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.430970 (E_RNA) where: Base-Base interactions energy: -1346.965 where: short stacking energy: -530.328 Base-Backbone interact. energy: 10.004 local terms energy: -669.469752 where: bonds (distance) C4'-P energy: -144.784 bonds (distance) P-C4' energy: -134.893 flat angles C4'-P-C4' energy: -150.497 flat angles P-C4'-P energy: -100.994 tors. eta vs tors. theta energy: -138.301 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: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1889.155897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.155897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.706580 (E_RNA) where: Base-Base interactions energy: -1320.386 where: short stacking energy: -541.189 Base-Backbone interact. energy: 4.956 local terms energy: -579.275761 where: bonds (distance) C4'-P energy: -120.681 bonds (distance) P-C4' energy: -120.555 flat angles C4'-P-C4' energy: -122.344 flat angles P-C4'-P energy: -91.273 tors. eta vs tors. theta energy: -124.422 Dist. restrs. and SS energy: 5.551 (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: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1812.465682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.465682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.452912 (E_RNA) where: Base-Base interactions energy: -1233.347 where: short stacking energy: -510.470 Base-Backbone interact. energy: 6.806 local terms energy: -600.911237 where: bonds (distance) C4'-P energy: -116.924 bonds (distance) P-C4' energy: -124.264 flat angles C4'-P-C4' energy: -145.486 flat angles P-C4'-P energy: -89.338 tors. eta vs tors. theta energy: -124.899 Dist. restrs. and SS energy: 14.987 (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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2752.991077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.991077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.693271 (E_RNA) where: Base-Base interactions energy: -1909.868 where: short stacking energy: -791.821 Base-Backbone interact. energy: -9.892 local terms energy: -842.933512 where: bonds (distance) C4'-P energy: -144.536 bonds (distance) P-C4' energy: -152.243 flat angles C4'-P-C4' energy: -188.997 flat angles P-C4'-P energy: -119.219 tors. eta vs tors. theta energy: -237.939 Dist. restrs. and SS energy: 9.702 (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: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2723.110254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.110254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.903886 (E_RNA) where: Base-Base interactions energy: -1893.147 where: short stacking energy: -801.957 Base-Backbone interact. energy: 3.200 local terms energy: -833.956553 where: bonds (distance) C4'-P energy: -151.423 bonds (distance) P-C4' energy: -148.875 flat angles C4'-P-C4' energy: -167.007 flat angles P-C4'-P energy: -113.103 tors. eta vs tors. theta energy: -253.549 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2618.657010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.657010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.722326 (E_RNA) where: Base-Base interactions energy: -1823.625 where: short stacking energy: -777.236 Base-Backbone interact. energy: -3.704 local terms energy: -793.393288 where: bonds (distance) C4'-P energy: -145.346 bonds (distance) P-C4' energy: -136.809 flat angles C4'-P-C4' energy: -172.172 flat angles P-C4'-P energy: -108.660 tors. eta vs tors. theta energy: -230.406 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2478.179586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.179586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.440760 (E_RNA) where: Base-Base interactions energy: -1709.536 where: short stacking energy: -729.594 Base-Backbone interact. energy: 2.465 local terms energy: -772.370581 where: bonds (distance) C4'-P energy: -143.949 bonds (distance) P-C4' energy: -157.072 flat angles C4'-P-C4' energy: -167.263 flat angles P-C4'-P energy: -96.784 tors. eta vs tors. theta energy: -207.302 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2362.331709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.331709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.100876 (E_RNA) where: Base-Base interactions energy: -1662.269 where: short stacking energy: -632.578 Base-Backbone interact. energy: -0.965 local terms energy: -705.867576 where: bonds (distance) C4'-P energy: -145.885 bonds (distance) P-C4' energy: -150.246 flat angles C4'-P-C4' energy: -157.246 flat angles P-C4'-P energy: -82.082 tors. eta vs tors. theta energy: -170.408 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2236.053939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.053939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.456766 (E_RNA) where: Base-Base interactions energy: -1551.861 where: short stacking energy: -633.101 Base-Backbone interact. energy: 0.541 local terms energy: -688.137500 where: bonds (distance) C4'-P energy: -140.333 bonds (distance) P-C4' energy: -106.822 flat angles C4'-P-C4' energy: -161.533 flat angles P-C4'-P energy: -98.419 tors. eta vs tors. theta energy: -181.030 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -2108.708602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.708602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.896305 (E_RNA) where: Base-Base interactions energy: -1447.057 where: short stacking energy: -581.074 Base-Backbone interact. energy: -1.354 local terms energy: -668.485357 where: bonds (distance) C4'-P energy: -120.941 bonds (distance) P-C4' energy: -144.117 flat angles C4'-P-C4' energy: -142.455 flat angles P-C4'-P energy: -102.177 tors. eta vs tors. theta energy: -158.795 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -2016.793619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.793619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.167972 (E_RNA) where: Base-Base interactions energy: -1397.947 where: short stacking energy: -582.109 Base-Backbone interact. energy: -4.432 local terms energy: -625.788408 where: bonds (distance) C4'-P energy: -110.956 bonds (distance) P-C4' energy: -137.378 flat angles C4'-P-C4' energy: -143.303 flat angles P-C4'-P energy: -75.520 tors. eta vs tors. theta energy: -158.632 Dist. restrs. and SS energy: 11.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1848.474477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.474477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.884982 (E_RNA) where: Base-Base interactions energy: -1274.984 where: short stacking energy: -514.096 Base-Backbone interact. energy: -5.242 local terms energy: -582.658944 where: bonds (distance) C4'-P energy: -130.097 bonds (distance) P-C4' energy: -133.343 flat angles C4'-P-C4' energy: -129.558 flat angles P-C4'-P energy: -69.941 tors. eta vs tors. theta energy: -119.719 Dist. restrs. and SS energy: 14.411 (S_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: -1747.865567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.865567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.592835 (E_RNA) where: Base-Base interactions energy: -1219.910 where: short stacking energy: -488.131 Base-Backbone interact. energy: 1.677 local terms energy: -543.360066 where: bonds (distance) C4'-P energy: -105.251 bonds (distance) P-C4' energy: -114.240 flat angles C4'-P-C4' energy: -118.457 flat angles P-C4'-P energy: -86.735 tors. eta vs tors. theta energy: -118.677 Dist. restrs. and SS energy: 13.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2712.440769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.440769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.602207 (E_RNA) where: Base-Base interactions energy: -1898.202 where: short stacking energy: -762.613 Base-Backbone interact. energy: -5.003 local terms energy: -817.397286 where: bonds (distance) C4'-P energy: -147.783 bonds (distance) P-C4' energy: -162.109 flat angles C4'-P-C4' energy: -178.547 flat angles P-C4'-P energy: -103.622 tors. eta vs tors. theta energy: -225.336 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2694.546105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.546105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.573443 (E_RNA) where: Base-Base interactions energy: -1837.287 where: short stacking energy: -821.716 Base-Backbone interact. energy: 1.260 local terms energy: -863.545952 where: bonds (distance) C4'-P energy: -147.645 bonds (distance) P-C4' energy: -161.397 flat angles C4'-P-C4' energy: -177.068 flat angles P-C4'-P energy: -118.363 tors. eta vs tors. theta energy: -259.072 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2594.829939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.829939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.581851 (E_RNA) where: Base-Base interactions energy: -1785.673 where: short stacking energy: -743.968 Base-Backbone interact. energy: -0.962 local terms energy: -809.946905 where: bonds (distance) C4'-P energy: -119.238 bonds (distance) P-C4' energy: -158.285 flat angles C4'-P-C4' energy: -181.456 flat angles P-C4'-P energy: -124.391 tors. eta vs tors. theta energy: -226.577 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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2472.180213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.180213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.409563 (E_RNA) where: Base-Base interactions energy: -1688.953 where: short stacking energy: -691.650 Base-Backbone interact. energy: -1.990 local terms energy: -784.465810 where: bonds (distance) C4'-P energy: -147.595 bonds (distance) P-C4' energy: -155.589 flat angles C4'-P-C4' energy: -162.086 flat angles P-C4'-P energy: -113.639 tors. eta vs tors. theta energy: -205.557 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2380.870210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.870210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.376819 (E_RNA) where: Base-Base interactions energy: -1684.745 where: short stacking energy: -656.011 Base-Backbone interact. energy: -1.298 local terms energy: -696.333016 where: bonds (distance) C4'-P energy: -96.345 bonds (distance) P-C4' energy: -133.471 flat angles C4'-P-C4' energy: -156.409 flat angles P-C4'-P energy: -114.531 tors. eta vs tors. theta energy: -195.577 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2273.573653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.573653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.083973 (E_RNA) where: Base-Base interactions energy: -1551.866 where: short stacking energy: -636.732 Base-Backbone interact. energy: -1.816 local terms energy: -723.402118 where: bonds (distance) C4'-P energy: -129.419 bonds (distance) P-C4' energy: -144.883 flat angles C4'-P-C4' energy: -145.804 flat angles P-C4'-P energy: -106.055 tors. eta vs tors. theta energy: -197.242 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2150.827642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.827642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.429301 (E_RNA) where: Base-Base interactions energy: -1475.370 where: short stacking energy: -612.945 Base-Backbone interact. energy: -0.955 local terms energy: -683.104361 where: bonds (distance) C4'-P energy: -132.974 bonds (distance) P-C4' energy: -138.691 flat angles C4'-P-C4' energy: -150.799 flat angles P-C4'-P energy: -92.004 tors. eta vs tors. theta energy: -168.637 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1966.191913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.191913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.862709 (E_RNA) where: Base-Base interactions energy: -1352.499 where: short stacking energy: -541.814 Base-Backbone interact. energy: -2.198 local terms energy: -621.165635 where: bonds (distance) C4'-P energy: -110.745 bonds (distance) P-C4' energy: -119.356 flat angles C4'-P-C4' energy: -160.381 flat angles P-C4'-P energy: -80.971 tors. eta vs tors. theta energy: -149.712 Dist. restrs. and SS energy: 9.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1841.666343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.666343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.601125 (E_RNA) where: Base-Base interactions energy: -1265.989 where: short stacking energy: -531.509 Base-Backbone interact. energy: 1.747 local terms energy: -589.359106 where: bonds (distance) C4'-P energy: -119.245 bonds (distance) P-C4' energy: -129.990 flat angles C4'-P-C4' energy: -135.600 flat angles P-C4'-P energy: -77.803 tors. eta vs tors. theta energy: -126.721 Dist. restrs. and SS energy: 11.935 (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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1715.196353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.196353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.306059 (E_RNA) where: Base-Base interactions energy: -1152.528 where: short stacking energy: -478.088 Base-Backbone interact. energy: -3.838 local terms energy: -573.940116 where: bonds (distance) C4'-P energy: -106.760 bonds (distance) P-C4' energy: -113.648 flat angles C4'-P-C4' energy: -132.988 flat angles P-C4'-P energy: -97.470 tors. eta vs tors. theta energy: -123.074 Dist. restrs. and SS energy: 15.110 (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: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2738.241831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.241831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.009673 (E_RNA) where: Base-Base interactions energy: -1926.536 where: short stacking energy: -797.112 Base-Backbone interact. energy: -7.560 local terms energy: -813.913120 where: bonds (distance) C4'-P energy: -140.299 bonds (distance) P-C4' energy: -158.925 flat angles C4'-P-C4' energy: -168.291 flat angles P-C4'-P energy: -115.089 tors. eta vs tors. theta energy: -231.309 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2697.852988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.852988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.545137 (E_RNA) where: Base-Base interactions energy: -1848.314 where: short stacking energy: -784.798 Base-Backbone interact. energy: 0.379 local terms energy: -852.609819 where: bonds (distance) C4'-P energy: -161.503 bonds (distance) P-C4' energy: -142.293 flat angles C4'-P-C4' energy: -179.163 flat angles P-C4'-P energy: -124.649 tors. eta vs tors. theta energy: -245.002 Dist. restrs. and SS energy: 2.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2643.459318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.459318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.956036 (E_RNA) where: Base-Base interactions energy: -1809.980 where: short stacking energy: -774.257 Base-Backbone interact. energy: -4.136 local terms energy: -830.839747 where: bonds (distance) C4'-P energy: -147.892 bonds (distance) P-C4' energy: -153.859 flat angles C4'-P-C4' energy: -169.493 flat angles P-C4'-P energy: -121.814 tors. eta vs tors. theta energy: -237.782 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: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2497.621748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.621748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.909136 (E_RNA) where: Base-Base interactions energy: -1714.857 where: short stacking energy: -718.007 Base-Backbone interact. energy: -2.909 local terms energy: -783.143383 where: bonds (distance) C4'-P energy: -144.603 bonds (distance) P-C4' energy: -153.664 flat angles C4'-P-C4' energy: -163.821 flat angles P-C4'-P energy: -106.065 tors. eta vs tors. theta energy: -214.990 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -2379.952123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.952123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.754836 (E_RNA) where: Base-Base interactions energy: -1646.177 where: short stacking energy: -652.918 Base-Backbone interact. energy: -0.102 local terms energy: -737.475684 where: bonds (distance) C4'-P energy: -147.912 bonds (distance) P-C4' energy: -154.772 flat angles C4'-P-C4' energy: -155.852 flat angles P-C4'-P energy: -101.768 tors. eta vs tors. theta energy: -177.171 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2303.320404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.320404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.316111 (E_RNA) where: Base-Base interactions energy: -1583.585 where: short stacking energy: -713.529 Base-Backbone interact. energy: 1.461 local terms energy: -726.192138 where: bonds (distance) C4'-P energy: -125.509 bonds (distance) P-C4' energy: -132.240 flat angles C4'-P-C4' energy: -163.738 flat angles P-C4'-P energy: -87.874 tors. eta vs tors. theta energy: -216.832 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -2154.784182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.784182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.182810 (E_RNA) where: Base-Base interactions energy: -1497.094 where: short stacking energy: -626.287 Base-Backbone interact. energy: -0.841 local terms energy: -663.247859 where: bonds (distance) C4'-P energy: -128.710 bonds (distance) P-C4' energy: -126.814 flat angles C4'-P-C4' energy: -144.104 flat angles P-C4'-P energy: -97.902 tors. eta vs tors. theta energy: -165.718 Dist. restrs. and SS energy: 6.399 (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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1923.191603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.191603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.291529 (E_RNA) where: Base-Base interactions energy: -1355.550 where: short stacking energy: -541.353 Base-Backbone interact. energy: -1.185 local terms energy: -572.556837 where: bonds (distance) C4'-P energy: -112.905 bonds (distance) P-C4' energy: -114.474 flat angles C4'-P-C4' energy: -129.788 flat angles P-C4'-P energy: -87.281 tors. eta vs tors. theta energy: -128.109 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1897.895823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.895823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.184179 (E_RNA) where: Base-Base interactions energy: -1310.056 where: short stacking energy: -539.600 Base-Backbone interact. energy: 7.846 local terms energy: -605.974191 where: bonds (distance) C4'-P energy: -130.060 bonds (distance) P-C4' energy: -138.364 flat angles C4'-P-C4' energy: -126.483 flat angles P-C4'-P energy: -79.003 tors. eta vs tors. theta energy: -132.064 Dist. restrs. and SS energy: 10.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1731.457079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.457079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.036650 (E_RNA) where: Base-Base interactions energy: -1166.104 where: short stacking energy: -476.119 Base-Backbone interact. energy: -2.085 local terms energy: -571.847143 where: bonds (distance) C4'-P energy: -107.452 bonds (distance) P-C4' energy: -129.566 flat angles C4'-P-C4' energy: -138.600 flat angles P-C4'-P energy: -73.773 tors. eta vs tors. theta energy: -122.457 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2764.073672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.073672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.445556 (E_RNA) where: Base-Base interactions energy: -1927.977 where: short stacking energy: -795.503 Base-Backbone interact. energy: -2.831 local terms energy: -840.637660 where: bonds (distance) C4'-P energy: -166.703 bonds (distance) P-C4' energy: -151.264 flat angles C4'-P-C4' energy: -176.374 flat angles P-C4'-P energy: -122.620 tors. eta vs tors. theta energy: -223.676 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2735.393799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.393799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.077062 (E_RNA) where: Base-Base interactions energy: -1871.709 where: short stacking energy: -811.875 Base-Backbone interact. energy: 0.396 local terms energy: -866.763959 where: bonds (distance) C4'-P energy: -145.837 bonds (distance) P-C4' energy: -164.140 flat angles C4'-P-C4' energy: -180.660 flat angles P-C4'-P energy: -126.550 tors. eta vs tors. theta energy: -249.577 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: 427 Temperature: 1.000000 Total energy: -2599.469054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.469054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.778809 (E_RNA) where: Base-Base interactions energy: -1795.554 where: short stacking energy: -772.381 Base-Backbone interact. energy: -0.886 local terms energy: -805.339550 where: bonds (distance) C4'-P energy: -161.995 bonds (distance) P-C4' energy: -134.806 flat angles C4'-P-C4' energy: -171.804 flat angles P-C4'-P energy: -107.472 tors. eta vs tors. theta energy: -229.261 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2512.465130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.465130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.776133 (E_RNA) where: Base-Base interactions energy: -1720.718 where: short stacking energy: -716.995 Base-Backbone interact. energy: -0.057 local terms energy: -795.001233 where: bonds (distance) C4'-P energy: -135.101 bonds (distance) P-C4' energy: -148.250 flat angles C4'-P-C4' energy: -184.255 flat angles P-C4'-P energy: -107.253 tors. eta vs tors. theta energy: -220.142 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: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2357.275535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.275535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.792274 (E_RNA) where: Base-Base interactions energy: -1672.071 where: short stacking energy: -667.946 Base-Backbone interact. energy: -0.218 local terms energy: -688.503149 where: bonds (distance) C4'-P energy: -122.397 bonds (distance) P-C4' energy: -142.918 flat angles C4'-P-C4' energy: -148.902 flat angles P-C4'-P energy: -90.920 tors. eta vs tors. theta energy: -183.365 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: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2195.856454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.856454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.245945 (E_RNA) where: Base-Base interactions energy: -1501.433 where: short stacking energy: -630.253 Base-Backbone interact. energy: 0.299 local terms energy: -701.112347 where: bonds (distance) C4'-P energy: -136.076 bonds (distance) P-C4' energy: -137.682 flat angles C4'-P-C4' energy: -163.361 flat angles P-C4'-P energy: -83.658 tors. eta vs tors. theta energy: -180.335 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: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -2197.487709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.487709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.987260 (E_RNA) where: Base-Base interactions energy: -1515.929 where: short stacking energy: -629.254 Base-Backbone interact. energy: -0.866 local terms energy: -685.192304 where: bonds (distance) C4'-P energy: -139.803 bonds (distance) P-C4' energy: -138.584 flat angles C4'-P-C4' energy: -150.083 flat angles P-C4'-P energy: -76.774 tors. eta vs tors. theta energy: -179.947 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1948.789080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.789080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.332458 (E_RNA) where: Base-Base interactions energy: -1300.213 where: short stacking energy: -554.028 Base-Backbone interact. energy: 0.729 local terms energy: -656.848990 where: bonds (distance) C4'-P energy: -148.785 bonds (distance) P-C4' energy: -148.963 flat angles C4'-P-C4' energy: -136.964 flat angles P-C4'-P energy: -80.505 tors. eta vs tors. theta energy: -141.631 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1850.177533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.177533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.057581 (E_RNA) where: Base-Base interactions energy: -1271.971 where: short stacking energy: -513.292 Base-Backbone interact. energy: 3.223 local terms energy: -593.309354 where: bonds (distance) C4'-P energy: -132.218 bonds (distance) P-C4' energy: -113.664 flat angles C4'-P-C4' energy: -131.011 flat angles P-C4'-P energy: -72.857 tors. eta vs tors. theta energy: -143.560 Dist. restrs. and SS energy: 11.880 (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: 427 Temperature: 1.350000 Total energy: -1774.000177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.000177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.611836 (E_RNA) where: Base-Base interactions energy: -1272.595 where: short stacking energy: -523.658 Base-Backbone interact. energy: 1.676 local terms energy: -516.692430 where: bonds (distance) C4'-P energy: -103.546 bonds (distance) P-C4' energy: -103.982 flat angles C4'-P-C4' energy: -104.190 flat angles P-C4'-P energy: -67.042 tors. eta vs tors. theta energy: -137.932 Dist. restrs. and SS energy: 13.612 (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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2797.546872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.546872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.873301 (E_RNA) where: Base-Base interactions energy: -1930.877 where: short stacking energy: -853.603 Base-Backbone interact. energy: 2.843 local terms energy: -872.839997 where: bonds (distance) C4'-P energy: -159.287 bonds (distance) P-C4' energy: -147.886 flat angles C4'-P-C4' energy: -178.181 flat angles P-C4'-P energy: -128.144 tors. eta vs tors. theta energy: -259.342 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: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2714.840236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.840236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.856945 (E_RNA) where: Base-Base interactions energy: -1869.177 where: short stacking energy: -753.682 Base-Backbone interact. energy: -9.391 local terms energy: -846.289304 where: bonds (distance) C4'-P energy: -154.730 bonds (distance) P-C4' energy: -168.080 flat angles C4'-P-C4' energy: -179.311 flat angles P-C4'-P energy: -118.149 tors. eta vs tors. theta energy: -226.019 Dist. restrs. and SS energy: 10.017 (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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2597.831975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.831975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.139307 (E_RNA) where: Base-Base interactions energy: -1806.921 where: short stacking energy: -766.499 Base-Backbone interact. energy: -4.297 local terms energy: -787.921775 where: bonds (distance) C4'-P energy: -155.163 bonds (distance) P-C4' energy: -144.171 flat angles C4'-P-C4' energy: -151.034 flat angles P-C4'-P energy: -109.387 tors. eta vs tors. theta energy: -228.167 Dist. restrs. and SS energy: 1.307 (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: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2544.659858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.659858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.597747 (E_RNA) where: Base-Base interactions energy: -1735.596 where: short stacking energy: -730.979 Base-Backbone interact. energy: 1.423 local terms energy: -812.425258 where: bonds (distance) C4'-P energy: -131.546 bonds (distance) P-C4' energy: -155.036 flat angles C4'-P-C4' energy: -167.106 flat angles P-C4'-P energy: -124.755 tors. eta vs tors. theta energy: -233.982 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: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2412.072146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.072146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.146134 (E_RNA) where: Base-Base interactions energy: -1671.421 where: short stacking energy: -669.371 Base-Backbone interact. energy: -2.348 local terms energy: -748.377016 where: bonds (distance) C4'-P energy: -145.527 bonds (distance) P-C4' energy: -149.439 flat angles C4'-P-C4' energy: -152.920 flat angles P-C4'-P energy: -116.749 tors. eta vs tors. theta energy: -183.742 Dist. restrs. and SS energy: 10.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2216.677352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.677352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.924493 (E_RNA) where: Base-Base interactions energy: -1532.945 where: short stacking energy: -640.093 Base-Backbone interact. energy: 0.273 local terms energy: -693.252642 where: bonds (distance) C4'-P energy: -120.760 bonds (distance) P-C4' energy: -122.542 flat angles C4'-P-C4' energy: -158.640 flat angles P-C4'-P energy: -95.880 tors. eta vs tors. theta energy: -195.430 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2182.593059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.593059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.209964 (E_RNA) where: Base-Base interactions energy: -1483.494 where: short stacking energy: -636.535 Base-Backbone interact. energy: -2.471 local terms energy: -702.244691 where: bonds (distance) C4'-P energy: -132.316 bonds (distance) P-C4' energy: -135.357 flat angles C4'-P-C4' energy: -155.619 flat angles P-C4'-P energy: -90.147 tors. eta vs tors. theta energy: -188.805 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1963.043686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.043686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.983470 (E_RNA) where: Base-Base interactions energy: -1312.070 where: short stacking energy: -546.952 Base-Backbone interact. energy: 3.897 local terms energy: -665.809677 where: bonds (distance) C4'-P energy: -118.126 bonds (distance) P-C4' energy: -160.739 flat angles C4'-P-C4' energy: -140.979 flat angles P-C4'-P energy: -101.961 tors. eta vs tors. theta energy: -144.005 Dist. restrs. and SS energy: 10.940 (S_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: 428 Temperature: 1.300000 Total energy: -1903.842028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.842028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.235584 (E_RNA) where: Base-Base interactions energy: -1290.212 where: short stacking energy: -533.161 Base-Backbone interact. energy: -4.214 local terms energy: -618.809759 where: bonds (distance) C4'-P energy: -124.219 bonds (distance) P-C4' energy: -115.858 flat angles C4'-P-C4' energy: -153.810 flat angles P-C4'-P energy: -88.963 tors. eta vs tors. theta energy: -135.959 Dist. restrs. and SS energy: 9.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1743.168257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.168257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.542207 (E_RNA) where: Base-Base interactions energy: -1168.692 where: short stacking energy: -464.278 Base-Backbone interact. energy: 5.980 local terms energy: -594.829737 where: bonds (distance) C4'-P energy: -149.204 bonds (distance) P-C4' energy: -137.834 flat angles C4'-P-C4' energy: -111.813 flat angles P-C4'-P energy: -81.629 tors. eta vs tors. theta energy: -114.350 Dist. restrs. and SS energy: 14.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2784.901496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.901496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.860298 (E_RNA) where: Base-Base interactions energy: -1917.743 where: short stacking energy: -826.345 Base-Backbone interact. energy: 2.605 local terms energy: -871.722698 where: bonds (distance) C4'-P energy: -166.332 bonds (distance) P-C4' energy: -156.922 flat angles C4'-P-C4' energy: -178.368 flat angles P-C4'-P energy: -112.170 tors. eta vs tors. theta energy: -257.932 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2726.740309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.740309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.832196 (E_RNA) where: Base-Base interactions energy: -1909.777 where: short stacking energy: -769.477 Base-Backbone interact. energy: -5.021 local terms energy: -822.033816 where: bonds (distance) C4'-P energy: -149.144 bonds (distance) P-C4' energy: -152.650 flat angles C4'-P-C4' energy: -173.070 flat angles P-C4'-P energy: -123.180 tors. eta vs tors. theta energy: -223.991 Dist. restrs. and SS energy: 10.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2578.165297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.165297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.888921 (E_RNA) where: Base-Base interactions energy: -1792.247 where: short stacking energy: -782.361 Base-Backbone interact. energy: 1.691 local terms energy: -789.332983 where: bonds (distance) C4'-P energy: -143.199 bonds (distance) P-C4' energy: -135.147 flat angles C4'-P-C4' energy: -174.870 flat angles P-C4'-P energy: -111.286 tors. eta vs tors. theta energy: -224.831 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2523.572365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.572365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.414348 (E_RNA) where: Base-Base interactions energy: -1748.653 where: short stacking energy: -739.505 Base-Backbone interact. energy: -3.870 local terms energy: -773.892088 where: bonds (distance) C4'-P energy: -141.293 bonds (distance) P-C4' energy: -141.292 flat angles C4'-P-C4' energy: -156.258 flat angles P-C4'-P energy: -110.555 tors. eta vs tors. theta energy: -224.493 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: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2427.423086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.423086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.704915 (E_RNA) where: Base-Base interactions energy: -1727.785 where: short stacking energy: -694.075 Base-Backbone interact. energy: 2.775 local terms energy: -705.695179 where: bonds (distance) C4'-P energy: -122.035 bonds (distance) P-C4' energy: -123.887 flat angles C4'-P-C4' energy: -165.612 flat angles P-C4'-P energy: -98.625 tors. eta vs tors. theta energy: -195.536 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -2145.259548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.259548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.427626 (E_RNA) where: Base-Base interactions energy: -1486.257 where: short stacking energy: -606.558 Base-Backbone interact. energy: 4.769 local terms energy: -667.938670 where: bonds (distance) C4'-P energy: -127.927 bonds (distance) P-C4' energy: -120.538 flat angles C4'-P-C4' energy: -157.920 flat angles P-C4'-P energy: -98.237 tors. eta vs tors. theta energy: -163.318 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: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -2152.605224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.605224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.311256 (E_RNA) where: Base-Base interactions energy: -1487.601 where: short stacking energy: -594.639 Base-Backbone interact. energy: -2.690 local terms energy: -673.020400 where: bonds (distance) C4'-P energy: -117.254 bonds (distance) P-C4' energy: -115.739 flat angles C4'-P-C4' energy: -153.677 flat angles P-C4'-P energy: -101.329 tors. eta vs tors. theta energy: -185.022 Dist. restrs. and SS energy: 10.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1905.069123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.069123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.374670 (E_RNA) where: Base-Base interactions energy: -1287.294 where: short stacking energy: -538.520 Base-Backbone interact. energy: 2.926 local terms energy: -628.006434 where: bonds (distance) C4'-P energy: -138.685 bonds (distance) P-C4' energy: -146.719 flat angles C4'-P-C4' energy: -139.234 flat angles P-C4'-P energy: -72.263 tors. eta vs tors. theta energy: -131.105 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1853.815746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.815746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.056266 (E_RNA) where: Base-Base interactions energy: -1285.304 where: short stacking energy: -521.125 Base-Backbone interact. energy: -0.303 local terms energy: -577.449630 where: bonds (distance) C4'-P energy: -110.218 bonds (distance) P-C4' energy: -125.406 flat angles C4'-P-C4' energy: -128.804 flat angles P-C4'-P energy: -82.945 tors. eta vs tors. theta energy: -130.076 Dist. restrs. and SS energy: 9.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1710.826104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.826104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.688054 (E_RNA) where: Base-Base interactions energy: -1172.156 where: short stacking energy: -490.875 Base-Backbone interact. energy: -0.572 local terms energy: -554.959551 where: bonds (distance) C4'-P energy: -115.765 bonds (distance) P-C4' energy: -124.497 flat angles C4'-P-C4' energy: -129.494 flat angles P-C4'-P energy: -54.089 tors. eta vs tors. theta energy: -131.115 Dist. restrs. and SS energy: 16.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2774.491818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.491818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.759317 (E_RNA) where: Base-Base interactions energy: -1947.315 where: short stacking energy: -787.308 Base-Backbone interact. energy: -0.088 local terms energy: -838.356801 where: bonds (distance) C4'-P energy: -158.815 bonds (distance) P-C4' energy: -161.571 flat angles C4'-P-C4' energy: -167.684 flat angles P-C4'-P energy: -112.695 tors. eta vs tors. theta energy: -237.592 Dist. restrs. and SS energy: 11.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2697.185461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.185461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.185856 (E_RNA) where: Base-Base interactions energy: -1882.353 where: short stacking energy: -783.868 Base-Backbone interact. energy: 2.892 local terms energy: -819.725299 where: bonds (distance) C4'-P energy: -131.489 bonds (distance) P-C4' energy: -147.874 flat angles C4'-P-C4' energy: -186.797 flat angles P-C4'-P energy: -114.009 tors. eta vs tors. theta energy: -239.557 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2619.395276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.395276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.862777 (E_RNA) where: Base-Base interactions energy: -1782.905 where: short stacking energy: -752.902 Base-Backbone interact. energy: -6.175 local terms energy: -831.782583 where: bonds (distance) C4'-P energy: -151.459 bonds (distance) P-C4' energy: -156.173 flat angles C4'-P-C4' energy: -176.103 flat angles P-C4'-P energy: -114.987 tors. eta vs tors. theta energy: -233.060 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: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2467.515007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.515007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.757153 (E_RNA) where: Base-Base interactions energy: -1719.348 where: short stacking energy: -727.963 Base-Backbone interact. energy: 1.428 local terms energy: -751.837251 where: bonds (distance) C4'-P energy: -138.927 bonds (distance) P-C4' energy: -130.310 flat angles C4'-P-C4' energy: -157.570 flat angles P-C4'-P energy: -110.994 tors. eta vs tors. theta energy: -214.035 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: 430 Temperature: 1.100000 Total energy: -2413.973383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.973383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.757106 (E_RNA) where: Base-Base interactions energy: -1712.534 where: short stacking energy: -691.826 Base-Backbone interact. energy: -1.282 local terms energy: -705.941555 where: bonds (distance) C4'-P energy: -123.476 bonds (distance) P-C4' energy: -134.148 flat angles C4'-P-C4' energy: -148.510 flat angles P-C4'-P energy: -101.216 tors. eta vs tors. theta energy: -198.592 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -2150.940234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.940234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.780194 (E_RNA) where: Base-Base interactions energy: -1460.284 where: short stacking energy: -607.907 Base-Backbone interact. energy: -0.543 local terms energy: -700.953559 where: bonds (distance) C4'-P energy: -134.136 bonds (distance) P-C4' energy: -143.524 flat angles C4'-P-C4' energy: -162.935 flat angles P-C4'-P energy: -90.768 tors. eta vs tors. theta energy: -169.590 Dist. restrs. and SS energy: 10.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2152.156798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.156798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.429970 (E_RNA) where: Base-Base interactions energy: -1507.789 where: short stacking energy: -621.623 Base-Backbone interact. energy: 1.944 local terms energy: -653.585561 where: bonds (distance) C4'-P energy: -121.221 bonds (distance) P-C4' energy: -120.054 flat angles C4'-P-C4' energy: -150.855 flat angles P-C4'-P energy: -79.490 tors. eta vs tors. theta energy: -181.965 Dist. restrs. and SS energy: 7.273 (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: 430 Temperature: 1.250000 Total energy: -1955.268731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.268731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.683571 (E_RNA) where: Base-Base interactions energy: -1337.682 where: short stacking energy: -570.862 Base-Backbone interact. energy: -1.852 local terms energy: -619.150209 where: bonds (distance) C4'-P energy: -131.294 bonds (distance) P-C4' energy: -122.390 flat angles C4'-P-C4' energy: -138.153 flat angles P-C4'-P energy: -60.790 tors. eta vs tors. theta energy: -166.523 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1907.648878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.648878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.251475 (E_RNA) where: Base-Base interactions energy: -1305.539 where: short stacking energy: -552.433 Base-Backbone interact. energy: -2.415 local terms energy: -610.296989 where: bonds (distance) C4'-P energy: -109.299 bonds (distance) P-C4' energy: -125.634 flat angles C4'-P-C4' energy: -138.543 flat angles P-C4'-P energy: -88.229 tors. eta vs tors. theta energy: -148.591 Dist. restrs. and SS energy: 10.603 (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: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1725.808224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.808224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.573841 (E_RNA) where: Base-Base interactions energy: -1209.482 where: short stacking energy: -480.914 Base-Backbone interact. energy: -0.238 local terms energy: -534.853997 where: bonds (distance) C4'-P energy: -105.930 bonds (distance) P-C4' energy: -128.266 flat angles C4'-P-C4' energy: -117.563 flat angles P-C4'-P energy: -69.569 tors. eta vs tors. theta energy: -113.526 Dist. restrs. and SS energy: 18.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2755.552918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.552918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.087894 (E_RNA) where: Base-Base interactions energy: -1896.530 where: short stacking energy: -776.405 Base-Backbone interact. energy: -0.718 local terms energy: -861.840491 where: bonds (distance) C4'-P energy: -160.794 bonds (distance) P-C4' energy: -154.993 flat angles C4'-P-C4' energy: -186.005 flat angles P-C4'-P energy: -119.720 tors. eta vs tors. theta energy: -240.330 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2746.109788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.109788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.945436 (E_RNA) where: Base-Base interactions energy: -1884.570 where: short stacking energy: -828.103 Base-Backbone interact. energy: -2.174 local terms energy: -861.201367 where: bonds (distance) C4'-P energy: -155.126 bonds (distance) P-C4' energy: -160.664 flat angles C4'-P-C4' energy: -181.939 flat angles P-C4'-P energy: -113.845 tors. eta vs tors. theta energy: -249.628 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2619.296311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.296311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.816857 (E_RNA) where: Base-Base interactions energy: -1817.415 where: short stacking energy: -789.552 Base-Backbone interact. energy: -1.566 local terms energy: -802.835772 where: bonds (distance) C4'-P energy: -140.748 bonds (distance) P-C4' energy: -144.757 flat angles C4'-P-C4' energy: -160.924 flat angles P-C4'-P energy: -121.537 tors. eta vs tors. theta energy: -234.870 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: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2506.095087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.095087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.335146 (E_RNA) where: Base-Base interactions energy: -1710.020 where: short stacking energy: -724.948 Base-Backbone interact. energy: -0.964 local terms energy: -797.351442 where: bonds (distance) C4'-P energy: -142.795 bonds (distance) P-C4' energy: -149.212 flat angles C4'-P-C4' energy: -172.332 flat angles P-C4'-P energy: -113.417 tors. eta vs tors. theta energy: -219.596 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: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2451.006464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.006464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.782309 (E_RNA) where: Base-Base interactions energy: -1704.971 where: short stacking energy: -671.459 Base-Backbone interact. energy: 5.304 local terms energy: -755.114875 where: bonds (distance) C4'-P energy: -130.077 bonds (distance) P-C4' energy: -159.446 flat angles C4'-P-C4' energy: -168.494 flat angles P-C4'-P energy: -111.057 tors. eta vs tors. theta energy: -186.040 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2245.312775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.312775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.167022 (E_RNA) where: Base-Base interactions energy: -1541.762 where: short stacking energy: -666.130 Base-Backbone interact. energy: 0.995 local terms energy: -713.399779 where: bonds (distance) C4'-P energy: -127.904 bonds (distance) P-C4' energy: -135.015 flat angles C4'-P-C4' energy: -154.469 flat angles P-C4'-P energy: -104.363 tors. eta vs tors. theta energy: -191.649 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -2096.955027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.955027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.715983 (E_RNA) where: Base-Base interactions energy: -1422.688 where: short stacking energy: -603.301 Base-Backbone interact. energy: -0.850 local terms energy: -685.178664 where: bonds (distance) C4'-P energy: -127.259 bonds (distance) P-C4' energy: -135.717 flat angles C4'-P-C4' energy: -130.983 flat angles P-C4'-P energy: -112.916 tors. eta vs tors. theta energy: -178.304 Dist. restrs. and SS energy: 11.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1975.001386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.001386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.616627 (E_RNA) where: Base-Base interactions energy: -1353.917 where: short stacking energy: -559.704 Base-Backbone interact. energy: -0.278 local terms energy: -630.420852 where: bonds (distance) C4'-P energy: -125.895 bonds (distance) P-C4' energy: -135.596 flat angles C4'-P-C4' energy: -133.751 flat angles P-C4'-P energy: -77.643 tors. eta vs tors. theta energy: -157.536 Dist. restrs. and SS energy: 9.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1872.600795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.600795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.287167 (E_RNA) where: Base-Base interactions energy: -1290.892 where: short stacking energy: -511.394 Base-Backbone interact. energy: -2.836 local terms energy: -592.559869 where: bonds (distance) C4'-P energy: -98.087 bonds (distance) P-C4' energy: -136.918 flat angles C4'-P-C4' energy: -143.342 flat angles P-C4'-P energy: -89.412 tors. eta vs tors. theta energy: -124.802 Dist. restrs. and SS energy: 13.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1759.929305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.929305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.020340 (E_RNA) where: Base-Base interactions energy: -1222.299 where: short stacking energy: -489.466 Base-Backbone interact. energy: 2.714 local terms energy: -553.435600 where: bonds (distance) C4'-P energy: -100.924 bonds (distance) P-C4' energy: -119.749 flat angles C4'-P-C4' energy: -132.362 flat angles P-C4'-P energy: -77.342 tors. eta vs tors. theta energy: -123.059 Dist. restrs. and SS energy: 13.091 (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: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2773.845814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.845814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.903582 (E_RNA) where: Base-Base interactions energy: -1937.900 where: short stacking energy: -804.266 Base-Backbone interact. energy: -5.176 local terms energy: -838.827894 where: bonds (distance) C4'-P energy: -147.526 bonds (distance) P-C4' energy: -150.690 flat angles C4'-P-C4' energy: -181.820 flat angles P-C4'-P energy: -114.933 tors. eta vs tors. theta energy: -243.858 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2746.251456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.251456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.693134 (E_RNA) where: Base-Base interactions energy: -1860.905 where: short stacking energy: -785.780 Base-Backbone interact. energy: -1.873 local terms energy: -886.915391 where: bonds (distance) C4'-P energy: -162.858 bonds (distance) P-C4' energy: -171.181 flat angles C4'-P-C4' energy: -180.896 flat angles P-C4'-P energy: -127.741 tors. eta vs tors. theta energy: -244.239 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2630.223645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.223645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.903281 (E_RNA) where: Base-Base interactions energy: -1815.396 where: short stacking energy: -764.327 Base-Backbone interact. energy: 0.303 local terms energy: -817.809610 where: bonds (distance) C4'-P energy: -143.637 bonds (distance) P-C4' energy: -134.306 flat angles C4'-P-C4' energy: -180.476 flat angles P-C4'-P energy: -115.211 tors. eta vs tors. theta energy: -244.181 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: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2522.440190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.440190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.302546 (E_RNA) where: Base-Base interactions energy: -1740.054 where: short stacking energy: -752.936 Base-Backbone interact. energy: -4.935 local terms energy: -780.313663 where: bonds (distance) C4'-P energy: -121.222 bonds (distance) P-C4' energy: -152.147 flat angles C4'-P-C4' energy: -171.481 flat angles P-C4'-P energy: -103.566 tors. eta vs tors. theta energy: -231.897 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -2471.426575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.426575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.902841 (E_RNA) where: Base-Base interactions energy: -1731.757 where: short stacking energy: -695.278 Base-Backbone interact. energy: -4.995 local terms energy: -739.150589 where: bonds (distance) C4'-P energy: -143.379 bonds (distance) P-C4' energy: -130.189 flat angles C4'-P-C4' energy: -148.075 flat angles P-C4'-P energy: -114.299 tors. eta vs tors. theta energy: -203.208 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2232.272532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.272532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.622710 (E_RNA) where: Base-Base interactions energy: -1548.817 where: short stacking energy: -661.056 Base-Backbone interact. energy: 2.394 local terms energy: -694.200151 where: bonds (distance) C4'-P energy: -149.843 bonds (distance) P-C4' energy: -120.837 flat angles C4'-P-C4' energy: -154.251 flat angles P-C4'-P energy: -85.333 tors. eta vs tors. theta energy: -183.937 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -2126.103013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.103013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.744135 (E_RNA) where: Base-Base interactions energy: -1442.419 where: short stacking energy: -593.475 Base-Backbone interact. energy: -1.827 local terms energy: -690.498537 where: bonds (distance) C4'-P energy: -130.752 bonds (distance) P-C4' energy: -143.146 flat angles C4'-P-C4' energy: -154.095 flat angles P-C4'-P energy: -97.423 tors. eta vs tors. theta energy: -165.082 Dist. restrs. and SS energy: 8.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1977.401382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.401382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.554196 (E_RNA) where: Base-Base interactions energy: -1361.725 where: short stacking energy: -556.209 Base-Backbone interact. energy: -0.880 local terms energy: -620.948802 where: bonds (distance) C4'-P energy: -123.334 bonds (distance) P-C4' energy: -129.791 flat angles C4'-P-C4' energy: -150.922 flat angles P-C4'-P energy: -66.771 tors. eta vs tors. theta energy: -150.130 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1862.732423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.732423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.861809 (E_RNA) where: Base-Base interactions energy: -1275.744 where: short stacking energy: -491.837 Base-Backbone interact. energy: 1.228 local terms energy: -596.345835 where: bonds (distance) C4'-P energy: -135.448 bonds (distance) P-C4' energy: -124.975 flat angles C4'-P-C4' energy: -134.343 flat angles P-C4'-P energy: -68.327 tors. eta vs tors. theta energy: -133.253 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1779.921824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.921824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.399674 (E_RNA) where: Base-Base interactions energy: -1197.383 where: short stacking energy: -485.729 Base-Backbone interact. energy: -6.294 local terms energy: -589.722866 where: bonds (distance) C4'-P energy: -116.962 bonds (distance) P-C4' energy: -115.802 flat angles C4'-P-C4' energy: -127.440 flat angles P-C4'-P energy: -97.994 tors. eta vs tors. theta energy: -131.525 Dist. restrs. and SS energy: 13.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2758.213156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.213156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.918360 (E_RNA) where: Base-Base interactions energy: -1919.902 where: short stacking energy: -805.038 Base-Backbone interact. energy: 1.365 local terms energy: -851.381064 where: bonds (distance) C4'-P energy: -156.627 bonds (distance) P-C4' energy: -165.366 flat angles C4'-P-C4' energy: -173.389 flat angles P-C4'-P energy: -113.381 tors. eta vs tors. theta energy: -242.618 Dist. restrs. and SS energy: 11.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2715.849187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.849187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.357076 (E_RNA) where: Base-Base interactions energy: -1875.845 where: short stacking energy: -806.822 Base-Backbone interact. energy: -2.258 local terms energy: -839.254464 where: bonds (distance) C4'-P energy: -140.694 bonds (distance) P-C4' energy: -154.583 flat angles C4'-P-C4' energy: -171.572 flat angles P-C4'-P energy: -119.453 tors. eta vs tors. theta energy: -252.952 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2611.946552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.946552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.927911 (E_RNA) where: Base-Base interactions energy: -1797.986 where: short stacking energy: -765.052 Base-Backbone interact. energy: 0.513 local terms energy: -816.455473 where: bonds (distance) C4'-P energy: -142.914 bonds (distance) P-C4' energy: -152.724 flat angles C4'-P-C4' energy: -174.698 flat angles P-C4'-P energy: -118.935 tors. eta vs tors. theta energy: -227.184 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2503.814140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.814140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.202120 (E_RNA) where: Base-Base interactions energy: -1719.896 where: short stacking energy: -725.575 Base-Backbone interact. energy: -1.255 local terms energy: -786.051191 where: bonds (distance) C4'-P energy: -147.002 bonds (distance) P-C4' energy: -151.563 flat angles C4'-P-C4' energy: -163.706 flat angles P-C4'-P energy: -104.951 tors. eta vs tors. theta energy: -218.829 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2413.510875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.510875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.055279 (E_RNA) where: Base-Base interactions energy: -1729.465 where: short stacking energy: -684.459 Base-Backbone interact. energy: 4.077 local terms energy: -690.667508 where: bonds (distance) C4'-P energy: -117.206 bonds (distance) P-C4' energy: -150.746 flat angles C4'-P-C4' energy: -150.567 flat angles P-C4'-P energy: -75.952 tors. eta vs tors. theta energy: -196.196 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2182.563439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.563439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.643631 (E_RNA) where: Base-Base interactions energy: -1518.108 where: short stacking energy: -629.235 Base-Backbone interact. energy: 0.268 local terms energy: -671.803440 where: bonds (distance) C4'-P energy: -139.986 bonds (distance) P-C4' energy: -123.926 flat angles C4'-P-C4' energy: -136.210 flat angles P-C4'-P energy: -100.372 tors. eta vs tors. theta energy: -171.309 Dist. restrs. and SS energy: 7.080 (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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -2157.029125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.029125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.863152 (E_RNA) where: Base-Base interactions energy: -1475.671 where: short stacking energy: -596.460 Base-Backbone interact. energy: -2.498 local terms energy: -690.694115 where: bonds (distance) C4'-P energy: -123.211 bonds (distance) P-C4' energy: -125.647 flat angles C4'-P-C4' energy: -152.029 flat angles P-C4'-P energy: -109.958 tors. eta vs tors. theta energy: -179.850 Dist. restrs. and SS energy: 11.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1974.936890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.936890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.397964 (E_RNA) where: Base-Base interactions energy: -1362.207 where: short stacking energy: -590.692 Base-Backbone interact. energy: 1.318 local terms energy: -624.509534 where: bonds (distance) C4'-P energy: -127.152 bonds (distance) P-C4' energy: -138.719 flat angles C4'-P-C4' energy: -121.397 flat angles P-C4'-P energy: -76.992 tors. eta vs tors. theta energy: -160.250 Dist. restrs. and SS energy: 10.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1820.140847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.140847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.099441 (E_RNA) where: Base-Base interactions energy: -1247.543 where: short stacking energy: -523.710 Base-Backbone interact. energy: -0.168 local terms energy: -581.389088 where: bonds (distance) C4'-P energy: -120.401 bonds (distance) P-C4' energy: -119.050 flat angles C4'-P-C4' energy: -142.168 flat angles P-C4'-P energy: -67.247 tors. eta vs tors. theta energy: -132.523 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1735.697409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.697409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.655342 (E_RNA) where: Base-Base interactions energy: -1212.766 where: short stacking energy: -499.686 Base-Backbone interact. energy: 4.582 local terms energy: -547.470706 where: bonds (distance) C4'-P energy: -130.380 bonds (distance) P-C4' energy: -118.269 flat angles C4'-P-C4' energy: -119.266 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -137.810 Dist. restrs. and SS energy: 19.958 (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: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2744.971284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.971284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.912460 (E_RNA) where: Base-Base interactions energy: -1921.374 where: short stacking energy: -807.322 Base-Backbone interact. energy: 1.935 local terms energy: -834.473135 where: bonds (distance) C4'-P energy: -154.071 bonds (distance) P-C4' energy: -157.388 flat angles C4'-P-C4' energy: -178.769 flat angles P-C4'-P energy: -103.077 tors. eta vs tors. theta energy: -241.168 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2680.833711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.833711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.658545 (E_RNA) where: Base-Base interactions energy: -1853.774 where: short stacking energy: -794.962 Base-Backbone interact. energy: -0.364 local terms energy: -828.520413 where: bonds (distance) C4'-P energy: -154.196 bonds (distance) P-C4' energy: -149.138 flat angles C4'-P-C4' energy: -175.441 flat angles P-C4'-P energy: -110.806 tors. eta vs tors. theta energy: -238.939 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: 434 Temperature: 1.000000 Total energy: -2612.691771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.691771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.287088 (E_RNA) where: Base-Base interactions energy: -1805.838 where: short stacking energy: -784.419 Base-Backbone interact. energy: -2.968 local terms energy: -806.481355 where: bonds (distance) C4'-P energy: -136.050 bonds (distance) P-C4' energy: -152.898 flat angles C4'-P-C4' energy: -178.124 flat angles P-C4'-P energy: -98.643 tors. eta vs tors. theta energy: -240.768 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2499.946092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.946092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.685912 (E_RNA) where: Base-Base interactions energy: -1715.805 where: short stacking energy: -715.281 Base-Backbone interact. energy: 0.875 local terms energy: -787.755782 where: bonds (distance) C4'-P energy: -150.155 bonds (distance) P-C4' energy: -150.802 flat angles C4'-P-C4' energy: -156.164 flat angles P-C4'-P energy: -98.523 tors. eta vs tors. theta energy: -232.111 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: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2453.945198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.945198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.075709 (E_RNA) where: Base-Base interactions energy: -1703.351 where: short stacking energy: -683.702 Base-Backbone interact. energy: 0.542 local terms energy: -754.266425 where: bonds (distance) C4'-P energy: -133.181 bonds (distance) P-C4' energy: -152.149 flat angles C4'-P-C4' energy: -172.895 flat angles P-C4'-P energy: -103.563 tors. eta vs tors. theta energy: -192.478 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2171.475111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.475111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.692158 (E_RNA) where: Base-Base interactions energy: -1514.084 where: short stacking energy: -620.949 Base-Backbone interact. energy: -1.905 local terms energy: -660.703349 where: bonds (distance) C4'-P energy: -111.799 bonds (distance) P-C4' energy: -126.299 flat angles C4'-P-C4' energy: -149.251 flat angles P-C4'-P energy: -88.343 tors. eta vs tors. theta energy: -185.011 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2111.972041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.972041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.462546 (E_RNA) where: Base-Base interactions energy: -1451.585 where: short stacking energy: -598.648 Base-Backbone interact. energy: -0.691 local terms energy: -671.186740 where: bonds (distance) C4'-P energy: -134.085 bonds (distance) P-C4' energy: -118.128 flat angles C4'-P-C4' energy: -146.796 flat angles P-C4'-P energy: -97.472 tors. eta vs tors. theta energy: -174.706 Dist. restrs. and SS energy: 11.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1989.304295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.304295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.533956 (E_RNA) where: Base-Base interactions energy: -1365.435 where: short stacking energy: -554.259 Base-Backbone interact. energy: -2.419 local terms energy: -623.680177 where: bonds (distance) C4'-P energy: -104.600 bonds (distance) P-C4' energy: -141.818 flat angles C4'-P-C4' energy: -144.423 flat angles P-C4'-P energy: -97.942 tors. eta vs tors. theta energy: -134.896 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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1857.695933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.695933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.642166 (E_RNA) where: Base-Base interactions energy: -1262.010 where: short stacking energy: -508.405 Base-Backbone interact. energy: -4.656 local terms energy: -601.975938 where: bonds (distance) C4'-P energy: -122.470 bonds (distance) P-C4' energy: -130.278 flat angles C4'-P-C4' energy: -128.029 flat angles P-C4'-P energy: -82.033 tors. eta vs tors. theta energy: -139.166 Dist. restrs. and SS energy: 10.946 (S_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: 434 Temperature: 1.350000 Total energy: -1724.553570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.553570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.675502 (E_RNA) where: Base-Base interactions energy: -1179.761 where: short stacking energy: -461.789 Base-Backbone interact. energy: 5.330 local terms energy: -565.244544 where: bonds (distance) C4'-P energy: -125.184 bonds (distance) P-C4' energy: -129.404 flat angles C4'-P-C4' energy: -116.443 flat angles P-C4'-P energy: -90.926 tors. eta vs tors. theta energy: -103.288 Dist. restrs. and SS energy: 15.122 (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: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2746.134413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.134413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.991861 (E_RNA) where: Base-Base interactions energy: -1902.766 where: short stacking energy: -809.933 Base-Backbone interact. energy: 2.462 local terms energy: -855.688013 where: bonds (distance) C4'-P energy: -165.287 bonds (distance) P-C4' energy: -165.317 flat angles C4'-P-C4' energy: -170.317 flat angles P-C4'-P energy: -107.364 tors. eta vs tors. theta energy: -247.403 Dist. restrs. and SS energy: 9.857 (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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2686.094388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.094388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.523474 (E_RNA) where: Base-Base interactions energy: -1850.051 where: short stacking energy: -784.462 Base-Backbone interact. energy: 1.151 local terms energy: -839.623749 where: bonds (distance) C4'-P energy: -159.393 bonds (distance) P-C4' energy: -148.913 flat angles C4'-P-C4' energy: -175.924 flat angles P-C4'-P energy: -111.986 tors. eta vs tors. theta energy: -243.408 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: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2583.305256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.305256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.630431 (E_RNA) where: Base-Base interactions energy: -1767.645 where: short stacking energy: -735.191 Base-Backbone interact. energy: -0.929 local terms energy: -817.057138 where: bonds (distance) C4'-P energy: -152.156 bonds (distance) P-C4' energy: -158.613 flat angles C4'-P-C4' energy: -176.942 flat angles P-C4'-P energy: -109.593 tors. eta vs tors. theta energy: -219.754 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: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2548.394915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.394915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.083843 (E_RNA) where: Base-Base interactions energy: -1764.249 where: short stacking energy: -768.432 Base-Backbone interact. energy: 2.057 local terms energy: -788.891522 where: bonds (distance) C4'-P energy: -154.994 bonds (distance) P-C4' energy: -137.125 flat angles C4'-P-C4' energy: -163.062 flat angles P-C4'-P energy: -110.216 tors. eta vs tors. theta energy: -223.494 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: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2463.725193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.725193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.233004 (E_RNA) where: Base-Base interactions energy: -1734.727 where: short stacking energy: -719.556 Base-Backbone interact. energy: -1.640 local terms energy: -730.865572 where: bonds (distance) C4'-P energy: -137.025 bonds (distance) P-C4' energy: -124.748 flat angles C4'-P-C4' energy: -167.920 flat angles P-C4'-P energy: -106.270 tors. eta vs tors. theta energy: -194.903 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -2234.925602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.925602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.178549 (E_RNA) where: Base-Base interactions energy: -1534.866 where: short stacking energy: -643.967 Base-Backbone interact. energy: 0.191 local terms energy: -711.503352 where: bonds (distance) C4'-P energy: -142.186 bonds (distance) P-C4' energy: -145.320 flat angles C4'-P-C4' energy: -139.411 flat angles P-C4'-P energy: -91.339 tors. eta vs tors. theta energy: -193.247 Dist. restrs. and SS energy: 11.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -2132.349507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.349507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.786683 (E_RNA) where: Base-Base interactions energy: -1463.168 where: short stacking energy: -597.583 Base-Backbone interact. energy: -0.054 local terms energy: -675.565143 where: bonds (distance) C4'-P energy: -116.242 bonds (distance) P-C4' energy: -134.811 flat angles C4'-P-C4' energy: -145.610 flat angles P-C4'-P energy: -108.115 tors. eta vs tors. theta energy: -170.787 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1941.140895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.140895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.587330 (E_RNA) where: Base-Base interactions energy: -1297.867 where: short stacking energy: -511.973 Base-Backbone interact. energy: -0.012 local terms energy: -647.708858 where: bonds (distance) C4'-P energy: -131.643 bonds (distance) P-C4' energy: -136.127 flat angles C4'-P-C4' energy: -144.459 flat angles P-C4'-P energy: -94.973 tors. eta vs tors. theta energy: -140.506 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1857.888477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.888477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.458964 (E_RNA) where: Base-Base interactions energy: -1256.089 where: short stacking energy: -546.931 Base-Backbone interact. energy: -1.465 local terms energy: -610.904711 where: bonds (distance) C4'-P energy: -111.728 bonds (distance) P-C4' energy: -135.736 flat angles C4'-P-C4' energy: -137.897 flat angles P-C4'-P energy: -76.197 tors. eta vs tors. theta energy: -149.346 Dist. restrs. and SS energy: 10.570 (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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1714.812341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.812341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.115421 (E_RNA) where: Base-Base interactions energy: -1170.138 where: short stacking energy: -474.041 Base-Backbone interact. energy: 2.363 local terms energy: -565.340295 where: bonds (distance) C4'-P energy: -82.599 bonds (distance) P-C4' energy: -130.984 flat angles C4'-P-C4' energy: -151.027 flat angles P-C4'-P energy: -80.303 tors. eta vs tors. theta energy: -120.427 Dist. restrs. and SS energy: 18.303 (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: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2757.066104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.066104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.234371 (E_RNA) where: Base-Base interactions energy: -1918.627 where: short stacking energy: -808.366 Base-Backbone interact. energy: -4.493 local terms energy: -845.114837 where: bonds (distance) C4'-P energy: -156.152 bonds (distance) P-C4' energy: -153.295 flat angles C4'-P-C4' energy: -176.744 flat angles P-C4'-P energy: -116.925 tors. eta vs tors. theta energy: -241.999 Dist. restrs. and SS energy: 11.168 (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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2733.604019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.604019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.135453 (E_RNA) where: Base-Base interactions energy: -1899.982 where: short stacking energy: -823.049 Base-Backbone interact. energy: -1.628 local terms energy: -834.526142 where: bonds (distance) C4'-P energy: -149.763 bonds (distance) P-C4' energy: -141.236 flat angles C4'-P-C4' energy: -172.535 flat angles P-C4'-P energy: -132.180 tors. eta vs tors. theta energy: -238.811 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2599.866938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.866938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.335683 (E_RNA) where: Base-Base interactions energy: -1822.364 where: short stacking energy: -764.785 Base-Backbone interact. energy: -1.318 local terms energy: -778.653926 where: bonds (distance) C4'-P energy: -138.052 bonds (distance) P-C4' energy: -148.987 flat angles C4'-P-C4' energy: -160.174 flat angles P-C4'-P energy: -116.620 tors. eta vs tors. theta energy: -214.821 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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2487.682908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.682908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.963961 (E_RNA) where: Base-Base interactions energy: -1713.462 where: short stacking energy: -713.897 Base-Backbone interact. energy: -3.441 local terms energy: -773.061223 where: bonds (distance) C4'-P energy: -136.708 bonds (distance) P-C4' energy: -139.260 flat angles C4'-P-C4' energy: -165.006 flat angles P-C4'-P energy: -109.476 tors. eta vs tors. theta energy: -222.611 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2476.325013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.325013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.364177 (E_RNA) where: Base-Base interactions energy: -1724.630 where: short stacking energy: -687.236 Base-Backbone interact. energy: -5.318 local terms energy: -749.415717 where: bonds (distance) C4'-P energy: -144.586 bonds (distance) P-C4' energy: -132.649 flat angles C4'-P-C4' energy: -164.493 flat angles P-C4'-P energy: -99.985 tors. eta vs tors. theta energy: -207.703 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: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -2225.441449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.441449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.109176 (E_RNA) where: Base-Base interactions energy: -1535.631 where: short stacking energy: -623.819 Base-Backbone interact. energy: -3.714 local terms energy: -690.764267 where: bonds (distance) C4'-P energy: -130.190 bonds (distance) P-C4' energy: -126.397 flat angles C4'-P-C4' energy: -156.775 flat angles P-C4'-P energy: -93.389 tors. eta vs tors. theta energy: -184.012 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2085.100543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.100543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.776261 (E_RNA) where: Base-Base interactions energy: -1424.112 where: short stacking energy: -601.689 Base-Backbone interact. energy: -1.472 local terms energy: -666.192859 where: bonds (distance) C4'-P energy: -121.173 bonds (distance) P-C4' energy: -139.971 flat angles C4'-P-C4' energy: -148.122 flat angles P-C4'-P energy: -90.938 tors. eta vs tors. theta energy: -165.989 Dist. restrs. and SS energy: 6.676 (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: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1914.214799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.214799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.336892 (E_RNA) where: Base-Base interactions energy: -1329.308 where: short stacking energy: -541.149 Base-Backbone interact. energy: -4.310 local terms energy: -590.719544 where: bonds (distance) C4'-P energy: -131.880 bonds (distance) P-C4' energy: -131.348 flat angles C4'-P-C4' energy: -132.706 flat angles P-C4'-P energy: -58.775 tors. eta vs tors. theta energy: -136.010 Dist. restrs. and SS energy: 10.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1846.371157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.371157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.447886 (E_RNA) where: Base-Base interactions energy: -1262.326 where: short stacking energy: -526.962 Base-Backbone interact. energy: 2.681 local terms energy: -600.802799 where: bonds (distance) C4'-P energy: -120.066 bonds (distance) P-C4' energy: -116.044 flat angles C4'-P-C4' energy: -144.492 flat angles P-C4'-P energy: -85.185 tors. eta vs tors. theta energy: -135.016 Dist. restrs. and SS energy: 14.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1716.877130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.877130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.871472 (E_RNA) where: Base-Base interactions energy: -1162.656 where: short stacking energy: -473.977 Base-Backbone interact. energy: 0.764 local terms energy: -575.979308 where: bonds (distance) C4'-P energy: -117.625 bonds (distance) P-C4' energy: -131.870 flat angles C4'-P-C4' energy: -129.512 flat angles P-C4'-P energy: -66.455 tors. eta vs tors. theta energy: -130.518 Dist. restrs. and SS energy: 20.994 (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: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2766.150163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.150163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.583742 (E_RNA) where: Base-Base interactions energy: -1910.679 where: short stacking energy: -791.203 Base-Backbone interact. energy: -0.478 local terms energy: -862.426271 where: bonds (distance) C4'-P energy: -151.037 bonds (distance) P-C4' energy: -161.052 flat angles C4'-P-C4' energy: -175.591 flat angles P-C4'-P energy: -131.243 tors. eta vs tors. theta energy: -243.504 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2709.515767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.515767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.127700 (E_RNA) where: Base-Base interactions energy: -1855.338 where: short stacking energy: -826.923 Base-Backbone interact. energy: 5.593 local terms energy: -862.382297 where: bonds (distance) C4'-P energy: -157.771 bonds (distance) P-C4' energy: -165.472 flat angles C4'-P-C4' energy: -171.224 flat angles P-C4'-P energy: -119.727 tors. eta vs tors. theta energy: -248.188 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: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2622.008374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.008374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.973662 (E_RNA) where: Base-Base interactions energy: -1783.853 where: short stacking energy: -730.171 Base-Backbone interact. energy: -3.256 local terms energy: -836.864597 where: bonds (distance) C4'-P energy: -147.839 bonds (distance) P-C4' energy: -149.490 flat angles C4'-P-C4' energy: -182.834 flat angles P-C4'-P energy: -117.548 tors. eta vs tors. theta energy: -239.154 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2501.152982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.152982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.796651 (E_RNA) where: Base-Base interactions energy: -1704.553 where: short stacking energy: -707.239 Base-Backbone interact. energy: 0.436 local terms energy: -800.680050 where: bonds (distance) C4'-P energy: -143.787 bonds (distance) P-C4' energy: -153.925 flat angles C4'-P-C4' energy: -175.273 flat angles P-C4'-P energy: -110.845 tors. eta vs tors. theta energy: -216.851 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -2453.749393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.749393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.483975 (E_RNA) where: Base-Base interactions energy: -1723.775 where: short stacking energy: -708.062 Base-Backbone interact. energy: -2.920 local terms energy: -729.789304 where: bonds (distance) C4'-P energy: -131.523 bonds (distance) P-C4' energy: -128.056 flat angles C4'-P-C4' energy: -166.278 flat angles P-C4'-P energy: -108.409 tors. eta vs tors. theta energy: -195.523 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: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -2217.561644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.561644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.313716 (E_RNA) where: Base-Base interactions energy: -1535.584 where: short stacking energy: -636.282 Base-Backbone interact. energy: -3.369 local terms energy: -686.360347 where: bonds (distance) C4'-P energy: -118.108 bonds (distance) P-C4' energy: -137.532 flat angles C4'-P-C4' energy: -145.612 flat angles P-C4'-P energy: -98.088 tors. eta vs tors. theta energy: -187.020 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -2094.819494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.819494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.908432 (E_RNA) where: Base-Base interactions energy: -1450.973 where: short stacking energy: -609.684 Base-Backbone interact. energy: 3.053 local terms energy: -652.988387 where: bonds (distance) C4'-P energy: -125.268 bonds (distance) P-C4' energy: -115.730 flat angles C4'-P-C4' energy: -142.950 flat angles P-C4'-P energy: -95.686 tors. eta vs tors. theta energy: -173.354 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1918.013463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.013463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.001569 (E_RNA) where: Base-Base interactions energy: -1301.944 where: short stacking energy: -561.603 Base-Backbone interact. energy: 2.616 local terms energy: -631.674020 where: bonds (distance) C4'-P energy: -120.592 bonds (distance) P-C4' energy: -134.547 flat angles C4'-P-C4' energy: -147.689 flat angles P-C4'-P energy: -91.314 tors. eta vs tors. theta energy: -137.532 Dist. restrs. and SS energy: 12.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1855.735842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.735842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.858145 (E_RNA) where: Base-Base interactions energy: -1253.579 where: short stacking energy: -522.672 Base-Backbone interact. energy: 6.248 local terms energy: -627.527819 where: bonds (distance) C4'-P energy: -122.337 bonds (distance) P-C4' energy: -121.899 flat angles C4'-P-C4' energy: -141.921 flat angles P-C4'-P energy: -96.979 tors. eta vs tors. theta energy: -144.392 Dist. restrs. and SS energy: 19.122 (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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1681.815426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.815426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.464289 (E_RNA) where: Base-Base interactions energy: -1157.954 where: short stacking energy: -453.629 Base-Backbone interact. energy: -3.150 local terms energy: -540.360377 where: bonds (distance) C4'-P energy: -108.774 bonds (distance) P-C4' energy: -132.442 flat angles C4'-P-C4' energy: -112.383 flat angles P-C4'-P energy: -77.532 tors. eta vs tors. theta energy: -109.230 Dist. restrs. and SS energy: 19.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2769.734765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.734765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.551647 (E_RNA) where: Base-Base interactions energy: -1908.870 where: short stacking energy: -829.242 Base-Backbone interact. energy: -1.062 local terms energy: -861.619377 where: bonds (distance) C4'-P energy: -155.698 bonds (distance) P-C4' energy: -151.605 flat angles C4'-P-C4' energy: -193.885 flat angles P-C4'-P energy: -113.172 tors. eta vs tors. theta energy: -247.260 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: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2671.815709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.815709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.044293 (E_RNA) where: Base-Base interactions energy: -1856.936 where: short stacking energy: -785.880 Base-Backbone interact. energy: -5.794 local terms energy: -817.314296 where: bonds (distance) C4'-P energy: -135.328 bonds (distance) P-C4' energy: -156.647 flat angles C4'-P-C4' energy: -174.374 flat angles P-C4'-P energy: -113.386 tors. eta vs tors. theta energy: -237.580 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2636.506481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.506481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.552015 (E_RNA) where: Base-Base interactions energy: -1839.269 where: short stacking energy: -741.457 Base-Backbone interact. energy: -0.987 local terms energy: -798.296316 where: bonds (distance) C4'-P energy: -137.914 bonds (distance) P-C4' energy: -158.120 flat angles C4'-P-C4' energy: -162.252 flat angles P-C4'-P energy: -120.328 tors. eta vs tors. theta energy: -219.682 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: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2514.562473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.562473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.326578 (E_RNA) where: Base-Base interactions energy: -1736.080 where: short stacking energy: -736.898 Base-Backbone interact. energy: -2.815 local terms energy: -778.431550 where: bonds (distance) C4'-P energy: -149.278 bonds (distance) P-C4' energy: -128.880 flat angles C4'-P-C4' energy: -176.613 flat angles P-C4'-P energy: -112.159 tors. eta vs tors. theta energy: -211.502 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: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2414.859977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.859977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.542272 (E_RNA) where: Base-Base interactions energy: -1674.732 where: short stacking energy: -681.285 Base-Backbone interact. energy: 1.708 local terms energy: -745.517883 where: bonds (distance) C4'-P energy: -151.480 bonds (distance) P-C4' energy: -133.160 flat angles C4'-P-C4' energy: -156.866 flat angles P-C4'-P energy: -99.835 tors. eta vs tors. theta energy: -204.177 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: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2254.773928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.773928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.519587 (E_RNA) where: Base-Base interactions energy: -1559.412 where: short stacking energy: -629.138 Base-Backbone interact. energy: -0.471 local terms energy: -699.637136 where: bonds (distance) C4'-P energy: -134.701 bonds (distance) P-C4' energy: -124.648 flat angles C4'-P-C4' energy: -137.764 flat angles P-C4'-P energy: -113.806 tors. eta vs tors. theta energy: -188.718 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -2125.840521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.840521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.699867 (E_RNA) where: Base-Base interactions energy: -1463.907 where: short stacking energy: -621.080 Base-Backbone interact. energy: -3.192 local terms energy: -665.600173 where: bonds (distance) C4'-P energy: -116.934 bonds (distance) P-C4' energy: -141.220 flat angles C4'-P-C4' energy: -153.176 flat angles P-C4'-P energy: -82.000 tors. eta vs tors. theta energy: -172.270 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1950.804253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.804253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.422239 (E_RNA) where: Base-Base interactions energy: -1320.847 where: short stacking energy: -559.906 Base-Backbone interact. energy: 2.916 local terms energy: -644.490992 where: bonds (distance) C4'-P energy: -109.822 bonds (distance) P-C4' energy: -139.156 flat angles C4'-P-C4' energy: -161.494 flat angles P-C4'-P energy: -89.654 tors. eta vs tors. theta energy: -144.365 Dist. restrs. and SS energy: 11.618 (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: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1854.840941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.840941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.304709 (E_RNA) where: Base-Base interactions energy: -1261.506 where: short stacking energy: -517.850 Base-Backbone interact. energy: -0.012 local terms energy: -602.786076 where: bonds (distance) C4'-P energy: -124.791 bonds (distance) P-C4' energy: -127.406 flat angles C4'-P-C4' energy: -148.445 flat angles P-C4'-P energy: -78.655 tors. eta vs tors. theta energy: -123.489 Dist. restrs. and SS energy: 9.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1702.505911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.505911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.055434 (E_RNA) where: Base-Base interactions energy: -1170.432 where: short stacking energy: -466.374 Base-Backbone interact. energy: -1.311 local terms energy: -536.311996 where: bonds (distance) C4'-P energy: -114.422 bonds (distance) P-C4' energy: -130.576 flat angles C4'-P-C4' energy: -120.836 flat angles P-C4'-P energy: -64.600 tors. eta vs tors. theta energy: -105.878 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2755.946675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.946675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.870515 (E_RNA) where: Base-Base interactions energy: -1873.122 where: short stacking energy: -840.702 Base-Backbone interact. energy: 4.429 local terms energy: -890.176962 where: bonds (distance) C4'-P energy: -170.170 bonds (distance) P-C4' energy: -158.854 flat angles C4'-P-C4' energy: -188.675 flat angles P-C4'-P energy: -127.776 tors. eta vs tors. theta energy: -244.703 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: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2652.569605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.569605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.313390 (E_RNA) where: Base-Base interactions energy: -1829.742 where: short stacking energy: -738.313 Base-Backbone interact. energy: -3.920 local terms energy: -825.651845 where: bonds (distance) C4'-P energy: -152.309 bonds (distance) P-C4' energy: -161.822 flat angles C4'-P-C4' energy: -171.301 flat angles P-C4'-P energy: -122.081 tors. eta vs tors. theta energy: -218.139 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2590.861666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.861666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.557164 (E_RNA) where: Base-Base interactions energy: -1782.472 where: short stacking energy: -753.858 Base-Backbone interact. energy: -4.334 local terms energy: -808.751006 where: bonds (distance) C4'-P energy: -146.057 bonds (distance) P-C4' energy: -155.411 flat angles C4'-P-C4' energy: -170.449 flat angles P-C4'-P energy: -107.567 tors. eta vs tors. theta energy: -229.267 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2536.002018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.002018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.377166 (E_RNA) where: Base-Base interactions energy: -1719.385 where: short stacking energy: -742.812 Base-Backbone interact. energy: -3.919 local terms energy: -817.073680 where: bonds (distance) C4'-P energy: -146.671 bonds (distance) P-C4' energy: -152.643 flat angles C4'-P-C4' energy: -177.397 flat angles P-C4'-P energy: -106.270 tors. eta vs tors. theta energy: -234.092 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2377.912645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.912645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.669274 (E_RNA) where: Base-Base interactions energy: -1678.983 where: short stacking energy: -668.065 Base-Backbone interact. energy: -5.278 local terms energy: -699.408491 where: bonds (distance) C4'-P energy: -121.621 bonds (distance) P-C4' energy: -142.344 flat angles C4'-P-C4' energy: -146.122 flat angles P-C4'-P energy: -94.359 tors. eta vs tors. theta energy: -194.962 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -2252.228302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.228302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.739556 (E_RNA) where: Base-Base interactions energy: -1529.924 where: short stacking energy: -635.664 Base-Backbone interact. energy: 5.208 local terms energy: -731.024318 where: bonds (distance) C4'-P energy: -128.816 bonds (distance) P-C4' energy: -148.019 flat angles C4'-P-C4' energy: -153.604 flat angles P-C4'-P energy: -109.529 tors. eta vs tors. theta energy: -191.055 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: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -2109.038634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.038634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.356608 (E_RNA) where: Base-Base interactions energy: -1421.500 where: short stacking energy: -592.080 Base-Backbone interact. energy: -4.852 local terms energy: -687.004334 where: bonds (distance) C4'-P energy: -141.900 bonds (distance) P-C4' energy: -141.476 flat angles C4'-P-C4' energy: -140.312 flat angles P-C4'-P energy: -107.911 tors. eta vs tors. theta energy: -155.405 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: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1922.563259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.563259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.242611 (E_RNA) where: Base-Base interactions energy: -1301.306 where: short stacking energy: -524.400 Base-Backbone interact. energy: 1.355 local terms energy: -627.291732 where: bonds (distance) C4'-P energy: -106.536 bonds (distance) P-C4' energy: -140.389 flat angles C4'-P-C4' energy: -136.832 flat angles P-C4'-P energy: -94.019 tors. eta vs tors. theta energy: -149.515 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1841.853040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.853040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.053098 (E_RNA) where: Base-Base interactions energy: -1273.274 where: short stacking energy: -529.615 Base-Backbone interact. energy: -1.947 local terms energy: -578.831937 where: bonds (distance) C4'-P energy: -110.336 bonds (distance) P-C4' energy: -111.316 flat angles C4'-P-C4' energy: -138.862 flat angles P-C4'-P energy: -81.488 tors. eta vs tors. theta energy: -136.830 Dist. restrs. and SS energy: 12.200 (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: 439 Temperature: 1.350000 Total energy: -1700.454333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.454333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.342044 (E_RNA) where: Base-Base interactions energy: -1144.071 where: short stacking energy: -471.944 Base-Backbone interact. energy: 4.579 local terms energy: -568.849270 where: bonds (distance) C4'-P energy: -134.601 bonds (distance) P-C4' energy: -113.182 flat angles C4'-P-C4' energy: -126.543 flat angles P-C4'-P energy: -91.519 tors. eta vs tors. theta energy: -103.004 Dist. restrs. and SS energy: 7.888 (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: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2789.560923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.560923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.868746 (E_RNA) where: Base-Base interactions energy: -1899.168 where: short stacking energy: -845.356 Base-Backbone interact. energy: -1.015 local terms energy: -891.686016 where: bonds (distance) C4'-P energy: -167.683 bonds (distance) P-C4' energy: -171.457 flat angles C4'-P-C4' energy: -181.255 flat angles P-C4'-P energy: -119.337 tors. eta vs tors. theta energy: -251.954 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2682.281239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.281239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.861056 (E_RNA) where: Base-Base interactions energy: -1844.140 where: short stacking energy: -770.295 Base-Backbone interact. energy: -5.791 local terms energy: -840.929919 where: bonds (distance) C4'-P energy: -158.072 bonds (distance) P-C4' energy: -152.219 flat angles C4'-P-C4' energy: -182.994 flat angles P-C4'-P energy: -113.525 tors. eta vs tors. theta energy: -234.121 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2601.531903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.531903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.127599 (E_RNA) where: Base-Base interactions energy: -1798.233 where: short stacking energy: -731.005 Base-Backbone interact. energy: -4.452 local terms energy: -801.443210 where: bonds (distance) C4'-P energy: -148.511 bonds (distance) P-C4' energy: -154.021 flat angles C4'-P-C4' energy: -165.644 flat angles P-C4'-P energy: -120.991 tors. eta vs tors. theta energy: -212.276 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: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2535.482571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.482571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.470447 (E_RNA) where: Base-Base interactions energy: -1734.169 where: short stacking energy: -740.894 Base-Backbone interact. energy: -5.846 local terms energy: -799.456071 where: bonds (distance) C4'-P energy: -139.319 bonds (distance) P-C4' energy: -145.931 flat angles C4'-P-C4' energy: -166.861 flat angles P-C4'-P energy: -114.318 tors. eta vs tors. theta energy: -233.027 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2359.169819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.169819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.677398 (E_RNA) where: Base-Base interactions energy: -1643.708 where: short stacking energy: -658.718 Base-Backbone interact. energy: -1.420 local terms energy: -720.549470 where: bonds (distance) C4'-P energy: -132.480 bonds (distance) P-C4' energy: -125.837 flat angles C4'-P-C4' energy: -161.127 flat angles P-C4'-P energy: -100.534 tors. eta vs tors. theta energy: -200.572 Dist. restrs. and SS energy: 6.508 (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: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -2272.587333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.587333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.349820 (E_RNA) where: Base-Base interactions energy: -1542.205 where: short stacking energy: -642.261 Base-Backbone interact. energy: -1.597 local terms energy: -734.547890 where: bonds (distance) C4'-P energy: -142.234 bonds (distance) P-C4' energy: -149.234 flat angles C4'-P-C4' energy: -150.335 flat angles P-C4'-P energy: -102.166 tors. eta vs tors. theta energy: -190.579 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -2107.725248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.725248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.245416 (E_RNA) where: Base-Base interactions energy: -1429.386 where: short stacking energy: -604.715 Base-Backbone interact. energy: -0.817 local terms energy: -685.042997 where: bonds (distance) C4'-P energy: -141.802 bonds (distance) P-C4' energy: -151.038 flat angles C4'-P-C4' energy: -139.763 flat angles P-C4'-P energy: -90.878 tors. eta vs tors. theta energy: -161.563 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1948.755438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.755438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.516049 (E_RNA) where: Base-Base interactions energy: -1371.558 where: short stacking energy: -562.361 Base-Backbone interact. energy: -4.300 local terms energy: -584.657769 where: bonds (distance) C4'-P energy: -123.561 bonds (distance) P-C4' energy: -111.125 flat angles C4'-P-C4' energy: -129.907 flat angles P-C4'-P energy: -76.728 tors. eta vs tors. theta energy: -143.337 Dist. restrs. and SS energy: 11.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1854.841088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.841088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.751411 (E_RNA) where: Base-Base interactions energy: -1251.725 where: short stacking energy: -502.990 Base-Backbone interact. energy: -4.078 local terms energy: -612.947770 where: bonds (distance) C4'-P energy: -136.416 bonds (distance) P-C4' energy: -121.208 flat angles C4'-P-C4' energy: -125.711 flat angles P-C4'-P energy: -84.862 tors. eta vs tors. theta energy: -144.751 Dist. restrs. and SS energy: 13.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1709.286444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.286444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.058031 (E_RNA) where: Base-Base interactions energy: -1159.364 where: short stacking energy: -491.057 Base-Backbone interact. energy: -5.312 local terms energy: -567.381396 where: bonds (distance) C4'-P energy: -124.753 bonds (distance) P-C4' energy: -91.054 flat angles C4'-P-C4' energy: -156.058 flat angles P-C4'-P energy: -78.159 tors. eta vs tors. theta energy: -117.357 Dist. restrs. and SS energy: 22.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2784.480592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.480592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.900649 (E_RNA) where: Base-Base interactions energy: -1940.919 where: short stacking energy: -844.351 Base-Backbone interact. energy: -1.957 local terms energy: -844.023856 where: bonds (distance) C4'-P energy: -141.225 bonds (distance) P-C4' energy: -153.443 flat angles C4'-P-C4' energy: -183.852 flat angles P-C4'-P energy: -118.042 tors. eta vs tors. theta energy: -247.461 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2657.471263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.471263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.454739 (E_RNA) where: Base-Base interactions energy: -1836.204 where: short stacking energy: -752.880 Base-Backbone interact. energy: -4.961 local terms energy: -819.289737 where: bonds (distance) C4'-P energy: -156.541 bonds (distance) P-C4' energy: -140.352 flat angles C4'-P-C4' energy: -180.291 flat angles P-C4'-P energy: -115.994 tors. eta vs tors. theta energy: -226.111 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2555.744160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.744160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.151519 (E_RNA) where: Base-Base interactions energy: -1799.529 where: short stacking energy: -730.291 Base-Backbone interact. energy: -1.923 local terms energy: -761.700115 where: bonds (distance) C4'-P energy: -155.843 bonds (distance) P-C4' energy: -126.322 flat angles C4'-P-C4' energy: -158.158 flat angles P-C4'-P energy: -114.669 tors. eta vs tors. theta energy: -206.708 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2498.579858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.579858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.176392 (E_RNA) where: Base-Base interactions energy: -1715.224 where: short stacking energy: -691.369 Base-Backbone interact. energy: -1.050 local terms energy: -784.902402 where: bonds (distance) C4'-P energy: -163.290 bonds (distance) P-C4' energy: -151.213 flat angles C4'-P-C4' energy: -162.025 flat angles P-C4'-P energy: -98.558 tors. eta vs tors. theta energy: -209.815 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: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2402.450995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.450995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.212866 (E_RNA) where: Base-Base interactions energy: -1643.469 where: short stacking energy: -652.160 Base-Backbone interact. energy: -0.517 local terms energy: -761.227123 where: bonds (distance) C4'-P energy: -147.623 bonds (distance) P-C4' energy: -155.591 flat angles C4'-P-C4' energy: -155.516 flat angles P-C4'-P energy: -112.249 tors. eta vs tors. theta energy: -190.249 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: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -2268.037298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.037298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.452166 (E_RNA) where: Base-Base interactions energy: -1554.439 where: short stacking energy: -657.729 Base-Backbone interact. energy: -0.707 local terms energy: -716.306393 where: bonds (distance) C4'-P energy: -131.411 bonds (distance) P-C4' energy: -130.742 flat angles C4'-P-C4' energy: -166.679 flat angles P-C4'-P energy: -99.605 tors. eta vs tors. theta energy: -187.869 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -2123.780712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.780712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.289259 (E_RNA) where: Base-Base interactions energy: -1461.835 where: short stacking energy: -599.532 Base-Backbone interact. energy: -2.324 local terms energy: -666.130843 where: bonds (distance) C4'-P energy: -129.592 bonds (distance) P-C4' energy: -129.225 flat angles C4'-P-C4' energy: -141.006 flat angles P-C4'-P energy: -103.416 tors. eta vs tors. theta energy: -162.890 Dist. restrs. and SS energy: 6.509 (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: 441 Temperature: 1.250000 Total energy: -1979.778212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.778212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.640760 (E_RNA) where: Base-Base interactions energy: -1357.120 where: short stacking energy: -549.092 Base-Backbone interact. energy: 2.587 local terms energy: -633.108147 where: bonds (distance) C4'-P energy: -104.846 bonds (distance) P-C4' energy: -142.843 flat angles C4'-P-C4' energy: -148.718 flat angles P-C4'-P energy: -88.646 tors. eta vs tors. theta energy: -148.056 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1860.720330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.720330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.454267 (E_RNA) where: Base-Base interactions energy: -1278.393 where: short stacking energy: -527.196 Base-Backbone interact. energy: 1.229 local terms energy: -596.290002 where: bonds (distance) C4'-P energy: -125.831 bonds (distance) P-C4' energy: -108.399 flat angles C4'-P-C4' energy: -147.119 flat angles P-C4'-P energy: -79.467 tors. eta vs tors. theta energy: -135.473 Dist. restrs. and SS energy: 12.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1681.367386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.367386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.772274 (E_RNA) where: Base-Base interactions energy: -1105.685 where: short stacking energy: -463.646 Base-Backbone interact. energy: 1.090 local terms energy: -597.177168 where: bonds (distance) C4'-P energy: -134.257 bonds (distance) P-C4' energy: -127.102 flat angles C4'-P-C4' energy: -143.418 flat angles P-C4'-P energy: -71.818 tors. eta vs tors. theta energy: -120.582 Dist. restrs. and SS energy: 20.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2794.441064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.441064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.752767 (E_RNA) where: Base-Base interactions energy: -1892.041 where: short stacking energy: -802.763 Base-Backbone interact. energy: -5.490 local terms energy: -899.222313 where: bonds (distance) C4'-P energy: -164.263 bonds (distance) P-C4' energy: -171.425 flat angles C4'-P-C4' energy: -180.962 flat angles P-C4'-P energy: -134.954 tors. eta vs tors. theta energy: -247.618 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: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2651.406935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.406935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.348076 (E_RNA) where: Base-Base interactions energy: -1853.275 where: short stacking energy: -780.122 Base-Backbone interact. energy: 1.120 local terms energy: -802.193080 where: bonds (distance) C4'-P energy: -137.614 bonds (distance) P-C4' energy: -142.082 flat angles C4'-P-C4' energy: -170.894 flat angles P-C4'-P energy: -119.541 tors. eta vs tors. theta energy: -232.062 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: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2575.788148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.788148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.106162 (E_RNA) where: Base-Base interactions energy: -1771.506 where: short stacking energy: -738.256 Base-Backbone interact. energy: -2.822 local terms energy: -813.777823 where: bonds (distance) C4'-P energy: -156.332 bonds (distance) P-C4' energy: -154.630 flat angles C4'-P-C4' energy: -176.609 flat angles P-C4'-P energy: -103.786 tors. eta vs tors. theta energy: -222.421 Dist. restrs. and SS energy: 12.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2549.546921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.546921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.277309 (E_RNA) where: Base-Base interactions energy: -1751.364 where: short stacking energy: -746.765 Base-Backbone interact. energy: -2.037 local terms energy: -797.876394 where: bonds (distance) C4'-P energy: -157.529 bonds (distance) P-C4' energy: -142.501 flat angles C4'-P-C4' energy: -166.545 flat angles P-C4'-P energy: -108.075 tors. eta vs tors. theta energy: -223.226 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2393.040777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.040777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.614860 (E_RNA) where: Base-Base interactions energy: -1682.042 where: short stacking energy: -663.154 Base-Backbone interact. energy: -0.000 local terms energy: -716.572750 where: bonds (distance) C4'-P energy: -140.541 bonds (distance) P-C4' energy: -137.766 flat angles C4'-P-C4' energy: -149.329 flat angles P-C4'-P energy: -91.391 tors. eta vs tors. theta energy: -197.546 Dist. restrs. and SS energy: 5.574 (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: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -2292.005150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.005150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.278690 (E_RNA) where: Base-Base interactions energy: -1581.673 where: short stacking energy: -671.214 Base-Backbone interact. energy: -0.389 local terms energy: -713.216610 where: bonds (distance) C4'-P energy: -129.954 bonds (distance) P-C4' energy: -135.548 flat angles C4'-P-C4' energy: -138.809 flat angles P-C4'-P energy: -109.136 tors. eta vs tors. theta energy: -199.770 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -2116.883086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.883086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.396421 (E_RNA) where: Base-Base interactions energy: -1459.254 where: short stacking energy: -587.912 Base-Backbone interact. energy: -3.638 local terms energy: -656.503903 where: bonds (distance) C4'-P energy: -136.712 bonds (distance) P-C4' energy: -136.197 flat angles C4'-P-C4' energy: -139.367 flat angles P-C4'-P energy: -98.239 tors. eta vs tors. theta energy: -145.989 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1963.576431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.576431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.823629 (E_RNA) where: Base-Base interactions energy: -1330.781 where: short stacking energy: -536.067 Base-Backbone interact. energy: 0.790 local terms energy: -638.833161 where: bonds (distance) C4'-P energy: -128.674 bonds (distance) P-C4' energy: -127.379 flat angles C4'-P-C4' energy: -144.624 flat angles P-C4'-P energy: -96.827 tors. eta vs tors. theta energy: -141.329 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1812.934998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.934998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.725689 (E_RNA) where: Base-Base interactions energy: -1217.534 where: short stacking energy: -496.440 Base-Backbone interact. energy: 0.432 local terms energy: -611.623916 where: bonds (distance) C4'-P energy: -119.417 bonds (distance) P-C4' energy: -123.560 flat angles C4'-P-C4' energy: -152.565 flat angles P-C4'-P energy: -96.954 tors. eta vs tors. theta energy: -119.127 Dist. restrs. and SS energy: 15.791 (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: 442 Temperature: 1.350000 Total energy: -1731.903213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.903213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.406940 (E_RNA) where: Base-Base interactions energy: -1165.874 where: short stacking energy: -470.365 Base-Backbone interact. energy: -0.701 local terms energy: -573.831251 where: bonds (distance) C4'-P energy: -119.617 bonds (distance) P-C4' energy: -133.627 flat angles C4'-P-C4' energy: -119.855 flat angles P-C4'-P energy: -80.329 tors. eta vs tors. theta energy: -120.404 Dist. restrs. and SS energy: 8.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2766.092628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.092628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.169613 (E_RNA) where: Base-Base interactions energy: -1915.919 where: short stacking energy: -822.128 Base-Backbone interact. energy: -0.987 local terms energy: -852.263387 where: bonds (distance) C4'-P energy: -144.647 bonds (distance) P-C4' energy: -153.855 flat angles C4'-P-C4' energy: -184.442 flat angles P-C4'-P energy: -123.411 tors. eta vs tors. theta energy: -245.909 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2670.683565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.683565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.781404 (E_RNA) where: Base-Base interactions energy: -1832.484 where: short stacking energy: -747.774 Base-Backbone interact. energy: -2.441 local terms energy: -837.856028 where: bonds (distance) C4'-P energy: -148.034 bonds (distance) P-C4' energy: -160.966 flat angles C4'-P-C4' energy: -177.035 flat angles P-C4'-P energy: -130.829 tors. eta vs tors. theta energy: -220.993 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2572.461179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.461179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.042570 (E_RNA) where: Base-Base interactions energy: -1774.911 where: short stacking energy: -752.100 Base-Backbone interact. energy: -3.095 local terms energy: -807.036458 where: bonds (distance) C4'-P energy: -141.483 bonds (distance) P-C4' energy: -147.589 flat angles C4'-P-C4' energy: -181.602 flat angles P-C4'-P energy: -115.860 tors. eta vs tors. theta energy: -220.503 Dist. restrs. and SS energy: 12.581 (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: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2536.060118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.060118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.832014 (E_RNA) where: Base-Base interactions energy: -1751.407 where: short stacking energy: -736.758 Base-Backbone interact. energy: 0.676 local terms energy: -787.100375 where: bonds (distance) C4'-P energy: -142.130 bonds (distance) P-C4' energy: -140.215 flat angles C4'-P-C4' energy: -164.540 flat angles P-C4'-P energy: -115.607 tors. eta vs tors. theta energy: -224.609 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -2403.482862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.482862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.667632 (E_RNA) where: Base-Base interactions energy: -1687.003 where: short stacking energy: -684.369 Base-Backbone interact. energy: -2.332 local terms energy: -717.332265 where: bonds (distance) C4'-P energy: -142.811 bonds (distance) P-C4' energy: -104.995 flat angles C4'-P-C4' energy: -163.905 flat angles P-C4'-P energy: -107.408 tors. eta vs tors. theta energy: -198.214 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -2202.590209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.590209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.169698 (E_RNA) where: Base-Base interactions energy: -1488.868 where: short stacking energy: -625.144 Base-Backbone interact. energy: 0.430 local terms energy: -719.731001 where: bonds (distance) C4'-P energy: -126.068 bonds (distance) P-C4' energy: -138.983 flat angles C4'-P-C4' energy: -166.130 flat angles P-C4'-P energy: -101.907 tors. eta vs tors. theta energy: -186.643 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -2154.256536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.256536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.035828 (E_RNA) where: Base-Base interactions energy: -1468.513 where: short stacking energy: -610.628 Base-Backbone interact. energy: -4.461 local terms energy: -688.061573 where: bonds (distance) C4'-P energy: -117.150 bonds (distance) P-C4' energy: -148.894 flat angles C4'-P-C4' energy: -164.360 flat angles P-C4'-P energy: -88.549 tors. eta vs tors. theta energy: -169.109 Dist. restrs. and SS energy: 6.779 (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: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1935.965656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.965656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.403953 (E_RNA) where: Base-Base interactions energy: -1318.833 where: short stacking energy: -537.800 Base-Backbone interact. energy: 4.829 local terms energy: -629.399999 where: bonds (distance) C4'-P energy: -117.510 bonds (distance) P-C4' energy: -145.372 flat angles C4'-P-C4' energy: -134.134 flat angles P-C4'-P energy: -80.797 tors. eta vs tors. theta energy: -151.587 Dist. restrs. and SS energy: 7.438 (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: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1796.203500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.203500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.043030 (E_RNA) where: Base-Base interactions energy: -1219.827 where: short stacking energy: -506.476 Base-Backbone interact. energy: -2.207 local terms energy: -594.008769 where: bonds (distance) C4'-P energy: -122.154 bonds (distance) P-C4' energy: -138.935 flat angles C4'-P-C4' energy: -142.871 flat angles P-C4'-P energy: -62.840 tors. eta vs tors. theta energy: -127.210 Dist. restrs. and SS energy: 19.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1773.149536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.149536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.124512 (E_RNA) where: Base-Base interactions energy: -1201.245 where: short stacking energy: -496.838 Base-Backbone interact. energy: 1.095 local terms energy: -586.974139 where: bonds (distance) C4'-P energy: -116.496 bonds (distance) P-C4' energy: -134.566 flat angles C4'-P-C4' energy: -122.887 flat angles P-C4'-P energy: -69.325 tors. eta vs tors. theta energy: -143.700 Dist. restrs. and SS energy: 13.975 (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: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2771.452082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.452082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.850923 (E_RNA) where: Base-Base interactions energy: -1885.804 where: short stacking energy: -805.874 Base-Backbone interact. energy: -3.391 local terms energy: -884.655780 where: bonds (distance) C4'-P energy: -168.261 bonds (distance) P-C4' energy: -163.879 flat angles C4'-P-C4' energy: -177.438 flat angles P-C4'-P energy: -129.686 tors. eta vs tors. theta energy: -245.392 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2684.284156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.284156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.546905 (E_RNA) where: Base-Base interactions energy: -1830.596 where: short stacking energy: -759.116 Base-Backbone interact. energy: -5.181 local terms energy: -850.769967 where: bonds (distance) C4'-P energy: -139.975 bonds (distance) P-C4' energy: -161.367 flat angles C4'-P-C4' energy: -182.958 flat angles P-C4'-P energy: -126.935 tors. eta vs tors. theta energy: -239.535 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: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2627.702713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.702713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.944939 (E_RNA) where: Base-Base interactions energy: -1812.680 where: short stacking energy: -764.925 Base-Backbone interact. energy: 2.954 local terms energy: -820.218739 where: bonds (distance) C4'-P energy: -151.357 bonds (distance) P-C4' energy: -147.969 flat angles C4'-P-C4' energy: -172.337 flat angles P-C4'-P energy: -114.083 tors. eta vs tors. theta energy: -234.472 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: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2516.241721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.241721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.496349 (E_RNA) where: Base-Base interactions energy: -1745.313 where: short stacking energy: -714.040 Base-Backbone interact. energy: -4.215 local terms energy: -775.968562 where: bonds (distance) C4'-P energy: -157.840 bonds (distance) P-C4' energy: -146.509 flat angles C4'-P-C4' energy: -159.076 flat angles P-C4'-P energy: -94.779 tors. eta vs tors. theta energy: -217.764 Dist. restrs. and SS energy: 9.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2433.467221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.467221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.806782 (E_RNA) where: Base-Base interactions energy: -1707.571 where: short stacking energy: -693.545 Base-Backbone interact. energy: -2.768 local terms energy: -731.467585 where: bonds (distance) C4'-P energy: -132.442 bonds (distance) P-C4' energy: -140.847 flat angles C4'-P-C4' energy: -150.302 flat angles P-C4'-P energy: -114.158 tors. eta vs tors. theta energy: -193.718 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -2214.594015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.594015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.645556 (E_RNA) where: Base-Base interactions energy: -1522.584 where: short stacking energy: -619.768 Base-Backbone interact. energy: 6.561 local terms energy: -701.622702 where: bonds (distance) C4'-P energy: -127.980 bonds (distance) P-C4' energy: -124.347 flat angles C4'-P-C4' energy: -162.628 flat angles P-C4'-P energy: -106.403 tors. eta vs tors. theta energy: -180.264 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -2195.634660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.634660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.901008 (E_RNA) where: Base-Base interactions energy: -1497.348 where: short stacking energy: -619.930 Base-Backbone interact. energy: -1.630 local terms energy: -705.922657 where: bonds (distance) C4'-P energy: -134.549 bonds (distance) P-C4' energy: -150.118 flat angles C4'-P-C4' energy: -145.144 flat angles P-C4'-P energy: -90.863 tors. eta vs tors. theta energy: -185.249 Dist. restrs. and SS energy: 9.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1980.589150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.589150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.434217 (E_RNA) where: Base-Base interactions energy: -1379.305 where: short stacking energy: -561.671 Base-Backbone interact. energy: 3.376 local terms energy: -610.505112 where: bonds (distance) C4'-P energy: -143.112 bonds (distance) P-C4' energy: -106.342 flat angles C4'-P-C4' energy: -124.878 flat angles P-C4'-P energy: -97.135 tors. eta vs tors. theta energy: -139.038 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1775.677295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.677295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.146397 (E_RNA) where: Base-Base interactions energy: -1220.785 where: short stacking energy: -503.167 Base-Backbone interact. energy: 0.278 local terms energy: -570.639908 where: bonds (distance) C4'-P energy: -127.873 bonds (distance) P-C4' energy: -110.824 flat angles C4'-P-C4' energy: -133.074 flat angles P-C4'-P energy: -82.702 tors. eta vs tors. theta energy: -116.167 Dist. restrs. and SS energy: 15.469 (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: 444 Temperature: 1.350000 Total energy: -1729.248874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.248874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.898611 (E_RNA) where: Base-Base interactions energy: -1160.673 where: short stacking energy: -500.159 Base-Backbone interact. energy: -2.470 local terms energy: -582.755600 where: bonds (distance) C4'-P energy: -98.854 bonds (distance) P-C4' energy: -131.602 flat angles C4'-P-C4' energy: -119.637 flat angles P-C4'-P energy: -79.007 tors. eta vs tors. theta energy: -153.655 Dist. restrs. and SS energy: 16.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2816.527337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.527337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.595399 (E_RNA) where: Base-Base interactions energy: -1913.698 where: short stacking energy: -843.933 Base-Backbone interact. energy: -4.587 local terms energy: -900.309907 where: bonds (distance) C4'-P energy: -151.733 bonds (distance) P-C4' energy: -176.751 flat angles C4'-P-C4' energy: -181.155 flat angles P-C4'-P energy: -134.574 tors. eta vs tors. theta energy: -256.097 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: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2658.915659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.915659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.207317 (E_RNA) where: Base-Base interactions energy: -1868.232 where: short stacking energy: -763.170 Base-Backbone interact. energy: -0.892 local terms energy: -791.082856 where: bonds (distance) C4'-P energy: -133.035 bonds (distance) P-C4' energy: -146.528 flat angles C4'-P-C4' energy: -177.567 flat angles P-C4'-P energy: -102.976 tors. eta vs tors. theta energy: -230.976 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: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2590.441854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.441854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.976662 (E_RNA) where: Base-Base interactions energy: -1787.212 where: short stacking energy: -755.750 Base-Backbone interact. energy: -5.658 local terms energy: -801.106352 where: bonds (distance) C4'-P energy: -127.486 bonds (distance) P-C4' energy: -157.041 flat angles C4'-P-C4' energy: -164.857 flat angles P-C4'-P energy: -123.780 tors. eta vs tors. theta energy: -227.942 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: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2487.923021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.923021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.356090 (E_RNA) where: Base-Base interactions energy: -1740.263 where: short stacking energy: -713.602 Base-Backbone interact. energy: -5.244 local terms energy: -752.849073 where: bonds (distance) C4'-P energy: -121.058 bonds (distance) P-C4' energy: -145.873 flat angles C4'-P-C4' energy: -161.787 flat angles P-C4'-P energy: -108.904 tors. eta vs tors. theta energy: -215.227 Dist. restrs. and SS energy: 10.433 (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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2426.339847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.339847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.160538 (E_RNA) where: Base-Base interactions energy: -1669.869 where: short stacking energy: -685.836 Base-Backbone interact. energy: 5.680 local terms energy: -769.971261 where: bonds (distance) C4'-P energy: -127.779 bonds (distance) P-C4' energy: -142.765 flat angles C4'-P-C4' energy: -189.426 flat angles P-C4'-P energy: -111.353 tors. eta vs tors. theta energy: -198.649 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -2209.664108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.664108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.441473 (E_RNA) where: Base-Base interactions energy: -1537.199 where: short stacking energy: -640.811 Base-Backbone interact. energy: -1.107 local terms energy: -675.135741 where: bonds (distance) C4'-P energy: -128.126 bonds (distance) P-C4' energy: -124.284 flat angles C4'-P-C4' energy: -157.179 flat angles P-C4'-P energy: -81.402 tors. eta vs tors. theta energy: -184.144 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -2168.816212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.816212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.483486 (E_RNA) where: Base-Base interactions energy: -1499.964 where: short stacking energy: -612.995 Base-Backbone interact. energy: 2.987 local terms energy: -680.505821 where: bonds (distance) C4'-P energy: -120.763 bonds (distance) P-C4' energy: -142.186 flat angles C4'-P-C4' energy: -151.712 flat angles P-C4'-P energy: -107.977 tors. eta vs tors. theta energy: -157.868 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1993.320673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.320673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.454786 (E_RNA) where: Base-Base interactions energy: -1393.160 where: short stacking energy: -568.982 Base-Backbone interact. energy: -0.236 local terms energy: -609.058834 where: bonds (distance) C4'-P energy: -115.923 bonds (distance) P-C4' energy: -123.696 flat angles C4'-P-C4' energy: -129.991 flat angles P-C4'-P energy: -91.742 tors. eta vs tors. theta energy: -147.707 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1791.303467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.303467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.752954 (E_RNA) where: Base-Base interactions energy: -1215.545 where: short stacking energy: -508.143 Base-Backbone interact. energy: -0.644 local terms energy: -598.563920 where: bonds (distance) C4'-P energy: -112.216 bonds (distance) P-C4' energy: -133.755 flat angles C4'-P-C4' energy: -133.607 flat angles P-C4'-P energy: -71.716 tors. eta vs tors. theta energy: -147.269 Dist. restrs. and SS energy: 23.449 (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: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1740.841530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.841530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.111556 (E_RNA) where: Base-Base interactions energy: -1198.270 where: short stacking energy: -487.753 Base-Backbone interact. energy: -1.162 local terms energy: -566.679381 where: bonds (distance) C4'-P energy: -125.745 bonds (distance) P-C4' energy: -124.314 flat angles C4'-P-C4' energy: -126.770 flat angles P-C4'-P energy: -60.876 tors. eta vs tors. theta energy: -128.973 Dist. restrs. and SS energy: 25.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2824.101318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.101318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.567002 (E_RNA) where: Base-Base interactions energy: -1915.376 where: short stacking energy: -825.962 Base-Backbone interact. energy: 1.267 local terms energy: -912.458054 where: bonds (distance) C4'-P energy: -172.130 bonds (distance) P-C4' energy: -164.721 flat angles C4'-P-C4' energy: -184.333 flat angles P-C4'-P energy: -131.974 tors. eta vs tors. theta energy: -259.300 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: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2699.074603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.074603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.892400 (E_RNA) where: Base-Base interactions energy: -1847.599 where: short stacking energy: -778.666 Base-Backbone interact. energy: -4.964 local terms energy: -850.329676 where: bonds (distance) C4'-P energy: -155.582 bonds (distance) P-C4' energy: -154.358 flat angles C4'-P-C4' energy: -181.633 flat angles P-C4'-P energy: -119.939 tors. eta vs tors. theta energy: -238.819 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2618.787668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.787668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.730774 (E_RNA) where: Base-Base interactions energy: -1804.166 where: short stacking energy: -750.369 Base-Backbone interact. energy: -1.975 local terms energy: -814.589990 where: bonds (distance) C4'-P energy: -166.463 bonds (distance) P-C4' energy: -159.537 flat angles C4'-P-C4' energy: -156.741 flat angles P-C4'-P energy: -106.117 tors. eta vs tors. theta energy: -225.731 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: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2458.763228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.763228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.515186 (E_RNA) where: Base-Base interactions energy: -1681.201 where: short stacking energy: -691.636 Base-Backbone interact. energy: 2.144 local terms energy: -786.458410 where: bonds (distance) C4'-P energy: -140.618 bonds (distance) P-C4' energy: -157.251 flat angles C4'-P-C4' energy: -164.924 flat angles P-C4'-P energy: -115.366 tors. eta vs tors. theta energy: -208.300 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2275.121200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.121200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.525097 (E_RNA) where: Base-Base interactions energy: -1553.457 where: short stacking energy: -630.264 Base-Backbone interact. energy: -1.450 local terms energy: -723.618415 where: bonds (distance) C4'-P energy: -132.629 bonds (distance) P-C4' energy: -160.206 flat angles C4'-P-C4' energy: -151.127 flat angles P-C4'-P energy: -99.087 tors. eta vs tors. theta energy: -180.570 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: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -2339.478036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.478036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.851498 (E_RNA) where: Base-Base interactions energy: -1661.265 where: short stacking energy: -643.689 Base-Backbone interact. energy: -3.902 local terms energy: -679.684425 where: bonds (distance) C4'-P energy: -118.762 bonds (distance) P-C4' energy: -125.794 flat angles C4'-P-C4' energy: -158.996 flat angles P-C4'-P energy: -96.706 tors. eta vs tors. theta energy: -179.426 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: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -2173.377247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.377247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.415515 (E_RNA) where: Base-Base interactions energy: -1469.326 where: short stacking energy: -629.067 Base-Backbone interact. energy: 1.185 local terms energy: -710.274007 where: bonds (distance) C4'-P energy: -106.153 bonds (distance) P-C4' energy: -135.559 flat angles C4'-P-C4' energy: -168.383 flat angles P-C4'-P energy: -101.983 tors. eta vs tors. theta energy: -198.196 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1965.316951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.316951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.459753 (E_RNA) where: Base-Base interactions energy: -1377.509 where: short stacking energy: -559.766 Base-Backbone interact. energy: -3.842 local terms energy: -589.108814 where: bonds (distance) C4'-P energy: -89.131 bonds (distance) P-C4' energy: -128.588 flat angles C4'-P-C4' energy: -148.799 flat angles P-C4'-P energy: -83.746 tors. eta vs tors. theta energy: -138.845 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1770.072448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.072448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.172413 (E_RNA) where: Base-Base interactions energy: -1195.909 where: short stacking energy: -494.163 Base-Backbone interact. energy: 3.029 local terms energy: -596.292807 where: bonds (distance) C4'-P energy: -126.891 bonds (distance) P-C4' energy: -137.329 flat angles C4'-P-C4' energy: -130.975 flat angles P-C4'-P energy: -71.545 tors. eta vs tors. theta energy: -129.553 Dist. restrs. and SS energy: 19.100 (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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1690.578552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.578552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.380578 (E_RNA) where: Base-Base interactions energy: -1175.861 where: short stacking energy: -495.580 Base-Backbone interact. energy: -4.892 local terms energy: -531.628263 where: bonds (distance) C4'-P energy: -114.326 bonds (distance) P-C4' energy: -113.020 flat angles C4'-P-C4' energy: -115.280 flat angles P-C4'-P energy: -73.437 tors. eta vs tors. theta energy: -115.565 Dist. restrs. and SS energy: 21.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2797.678422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.678422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.404747 (E_RNA) where: Base-Base interactions energy: -1905.639 where: short stacking energy: -816.290 Base-Backbone interact. energy: -1.935 local terms energy: -892.830492 where: bonds (distance) C4'-P energy: -162.340 bonds (distance) P-C4' energy: -163.399 flat angles C4'-P-C4' energy: -187.707 flat angles P-C4'-P energy: -128.331 tors. eta vs tors. theta energy: -251.054 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2743.937173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.937173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.489195 (E_RNA) where: Base-Base interactions energy: -1883.614 where: short stacking energy: -780.474 Base-Backbone interact. energy: -6.045 local terms energy: -856.830335 where: bonds (distance) C4'-P energy: -156.151 bonds (distance) P-C4' energy: -150.497 flat angles C4'-P-C4' energy: -193.411 flat angles P-C4'-P energy: -118.669 tors. eta vs tors. theta energy: -238.102 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2597.027296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.027296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.642712 (E_RNA) where: Base-Base interactions energy: -1759.778 where: short stacking energy: -727.206 Base-Backbone interact. energy: -3.356 local terms energy: -836.508149 where: bonds (distance) C4'-P energy: -164.773 bonds (distance) P-C4' energy: -160.610 flat angles C4'-P-C4' energy: -178.440 flat angles P-C4'-P energy: -107.342 tors. eta vs tors. theta energy: -225.343 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2502.322148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.322148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.109719 (E_RNA) where: Base-Base interactions energy: -1732.173 where: short stacking energy: -725.118 Base-Backbone interact. energy: -1.709 local terms energy: -778.227538 where: bonds (distance) C4'-P energy: -129.116 bonds (distance) P-C4' energy: -154.806 flat angles C4'-P-C4' energy: -159.459 flat angles P-C4'-P energy: -119.374 tors. eta vs tors. theta energy: -215.473 Dist. restrs. and SS energy: 9.788 (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: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -2276.264698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.264698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.641541 (E_RNA) where: Base-Base interactions energy: -1562.295 where: short stacking energy: -678.888 Base-Backbone interact. energy: 5.742 local terms energy: -724.088286 where: bonds (distance) C4'-P energy: -139.406 bonds (distance) P-C4' energy: -146.128 flat angles C4'-P-C4' energy: -158.029 flat angles P-C4'-P energy: -96.713 tors. eta vs tors. theta energy: -183.812 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: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2319.579098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.579098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.951055 (E_RNA) where: Base-Base interactions energy: -1597.420 where: short stacking energy: -635.385 Base-Backbone interact. energy: -1.070 local terms energy: -726.461102 where: bonds (distance) C4'-P energy: -145.941 bonds (distance) P-C4' energy: -124.564 flat angles C4'-P-C4' energy: -159.003 flat angles P-C4'-P energy: -116.401 tors. eta vs tors. theta energy: -180.551 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -2157.519010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.519010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.207939 (E_RNA) where: Base-Base interactions energy: -1456.239 where: short stacking energy: -617.092 Base-Backbone interact. energy: 1.369 local terms energy: -706.337292 where: bonds (distance) C4'-P energy: -114.037 bonds (distance) P-C4' energy: -149.472 flat angles C4'-P-C4' energy: -163.779 flat angles P-C4'-P energy: -100.995 tors. eta vs tors. theta energy: -178.056 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: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -2042.061800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.061800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.686288 (E_RNA) where: Base-Base interactions energy: -1397.285 where: short stacking energy: -569.974 Base-Backbone interact. energy: 4.389 local terms energy: -658.789946 where: bonds (distance) C4'-P energy: -126.979 bonds (distance) P-C4' energy: -126.589 flat angles C4'-P-C4' energy: -149.247 flat angles P-C4'-P energy: -89.185 tors. eta vs tors. theta energy: -166.791 Dist. restrs. and SS energy: 9.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1784.372820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.372820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.359536 (E_RNA) where: Base-Base interactions energy: -1239.480 where: short stacking energy: -501.268 Base-Backbone interact. energy: 2.802 local terms energy: -560.680945 where: bonds (distance) C4'-P energy: -113.743 bonds (distance) P-C4' energy: -107.447 flat angles C4'-P-C4' energy: -139.080 flat angles P-C4'-P energy: -68.638 tors. eta vs tors. theta energy: -131.772 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1766.647873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.647873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.409897 (E_RNA) where: Base-Base interactions energy: -1185.724 where: short stacking energy: -500.108 Base-Backbone interact. energy: -1.256 local terms energy: -608.429434 where: bonds (distance) C4'-P energy: -134.338 bonds (distance) P-C4' energy: -140.585 flat angles C4'-P-C4' energy: -130.007 flat angles P-C4'-P energy: -75.038 tors. eta vs tors. theta energy: -128.461 Dist. restrs. and SS energy: 28.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2775.058914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.058914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.319587 (E_RNA) where: Base-Base interactions energy: -1891.752 where: short stacking energy: -823.896 Base-Backbone interact. energy: 1.805 local terms energy: -887.372545 where: bonds (distance) C4'-P energy: -151.356 bonds (distance) P-C4' energy: -162.123 flat angles C4'-P-C4' energy: -192.098 flat angles P-C4'-P energy: -127.540 tors. eta vs tors. theta energy: -254.255 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2682.345660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.345660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.312020 (E_RNA) where: Base-Base interactions energy: -1842.114 where: short stacking energy: -792.130 Base-Backbone interact. energy: -2.949 local terms energy: -842.249127 where: bonds (distance) C4'-P energy: -153.855 bonds (distance) P-C4' energy: -144.510 flat angles C4'-P-C4' energy: -176.507 flat angles P-C4'-P energy: -120.820 tors. eta vs tors. theta energy: -246.556 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2635.095569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.095569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.288679 (E_RNA) where: Base-Base interactions energy: -1823.086 where: short stacking energy: -763.085 Base-Backbone interact. energy: 1.167 local terms energy: -817.370413 where: bonds (distance) C4'-P energy: -143.563 bonds (distance) P-C4' energy: -150.340 flat angles C4'-P-C4' energy: -168.727 flat angles P-C4'-P energy: -110.942 tors. eta vs tors. theta energy: -243.799 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: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2510.464433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.464433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.882901 (E_RNA) where: Base-Base interactions energy: -1737.485 where: short stacking energy: -723.764 Base-Backbone interact. energy: 0.807 local terms energy: -786.204626 where: bonds (distance) C4'-P energy: -146.980 bonds (distance) P-C4' energy: -154.704 flat angles C4'-P-C4' energy: -161.708 flat angles P-C4'-P energy: -104.965 tors. eta vs tors. theta energy: -217.848 Dist. restrs. and SS energy: 12.418 (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: 448 Temperature: 1.100000 Total energy: -2372.215680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.215680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.565145 (E_RNA) where: Base-Base interactions energy: -1663.452 where: short stacking energy: -653.057 Base-Backbone interact. energy: -0.993 local terms energy: -712.120760 where: bonds (distance) C4'-P energy: -125.704 bonds (distance) P-C4' energy: -154.582 flat angles C4'-P-C4' energy: -158.599 flat angles P-C4'-P energy: -88.166 tors. eta vs tors. theta energy: -185.070 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2227.426879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.426879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.023218 (E_RNA) where: Base-Base interactions energy: -1544.807 where: short stacking energy: -628.819 Base-Backbone interact. energy: -1.362 local terms energy: -687.854422 where: bonds (distance) C4'-P energy: -136.161 bonds (distance) P-C4' energy: -137.051 flat angles C4'-P-C4' energy: -141.186 flat angles P-C4'-P energy: -105.271 tors. eta vs tors. theta energy: -168.185 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -2111.054773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.054773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.952935 (E_RNA) where: Base-Base interactions energy: -1441.579 where: short stacking energy: -588.160 Base-Backbone interact. energy: -2.320 local terms energy: -678.053873 where: bonds (distance) C4'-P energy: -122.281 bonds (distance) P-C4' energy: -135.073 flat angles C4'-P-C4' energy: -147.866 flat angles P-C4'-P energy: -99.719 tors. eta vs tors. theta energy: -173.115 Dist. restrs. and SS energy: 10.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -2032.818700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.818700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.790556 (E_RNA) where: Base-Base interactions energy: -1389.864 where: short stacking energy: -582.409 Base-Backbone interact. energy: -0.240 local terms energy: -648.685816 where: bonds (distance) C4'-P energy: -129.516 bonds (distance) P-C4' energy: -135.698 flat angles C4'-P-C4' energy: -133.145 flat angles P-C4'-P energy: -86.016 tors. eta vs tors. theta energy: -164.311 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1781.987648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.987648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.337518 (E_RNA) where: Base-Base interactions energy: -1236.176 where: short stacking energy: -498.473 Base-Backbone interact. energy: -3.436 local terms energy: -555.725595 where: bonds (distance) C4'-P energy: -111.297 bonds (distance) P-C4' energy: -104.343 flat angles C4'-P-C4' energy: -132.218 flat angles P-C4'-P energy: -92.444 tors. eta vs tors. theta energy: -115.424 Dist. restrs. and SS energy: 13.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1757.693568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.693568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.603089 (E_RNA) where: Base-Base interactions energy: -1207.575 where: short stacking energy: -528.572 Base-Backbone interact. energy: 8.411 local terms energy: -569.438188 where: bonds (distance) C4'-P energy: -114.756 bonds (distance) P-C4' energy: -125.089 flat angles C4'-P-C4' energy: -115.339 flat angles P-C4'-P energy: -93.407 tors. eta vs tors. theta energy: -120.848 Dist. restrs. and SS energy: 10.910 (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: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2791.557522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.557522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.534763 (E_RNA) where: Base-Base interactions energy: -1932.959 where: short stacking energy: -851.250 Base-Backbone interact. energy: 0.927 local terms energy: -861.502787 where: bonds (distance) C4'-P energy: -168.415 bonds (distance) P-C4' energy: -158.071 flat angles C4'-P-C4' energy: -176.704 flat angles P-C4'-P energy: -111.819 tors. eta vs tors. theta energy: -246.494 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2682.134559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.134559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.128788 (E_RNA) where: Base-Base interactions energy: -1871.431 where: short stacking energy: -779.104 Base-Backbone interact. energy: 4.049 local terms energy: -817.747600 where: bonds (distance) C4'-P energy: -146.230 bonds (distance) P-C4' energy: -150.046 flat angles C4'-P-C4' energy: -175.822 flat angles P-C4'-P energy: -109.944 tors. eta vs tors. theta energy: -235.706 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: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2627.991049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.991049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.138572 (E_RNA) where: Base-Base interactions energy: -1846.078 where: short stacking energy: -765.388 Base-Backbone interact. energy: -0.713 local terms energy: -783.347660 where: bonds (distance) C4'-P energy: -135.387 bonds (distance) P-C4' energy: -136.311 flat angles C4'-P-C4' energy: -164.476 flat angles P-C4'-P energy: -116.249 tors. eta vs tors. theta energy: -230.926 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: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2483.034380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.034380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.895301 (E_RNA) where: Base-Base interactions energy: -1743.585 where: short stacking energy: -701.042 Base-Backbone interact. energy: -4.947 local terms energy: -745.363154 where: bonds (distance) C4'-P energy: -125.566 bonds (distance) P-C4' energy: -127.498 flat angles C4'-P-C4' energy: -169.738 flat angles P-C4'-P energy: -107.448 tors. eta vs tors. theta energy: -215.113 Dist. restrs. and SS energy: 10.861 (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: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2415.329350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.329350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.050742 (E_RNA) where: Base-Base interactions energy: -1662.324 where: short stacking energy: -678.736 Base-Backbone interact. energy: -2.510 local terms energy: -754.216926 where: bonds (distance) C4'-P energy: -127.334 bonds (distance) P-C4' energy: -159.150 flat angles C4'-P-C4' energy: -157.000 flat angles P-C4'-P energy: -111.866 tors. eta vs tors. theta energy: -198.867 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: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -2193.503752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.503752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.459865 (E_RNA) where: Base-Base interactions energy: -1534.540 where: short stacking energy: -616.172 Base-Backbone interact. energy: -1.720 local terms energy: -662.200016 where: bonds (distance) C4'-P energy: -128.693 bonds (distance) P-C4' energy: -117.789 flat angles C4'-P-C4' energy: -147.471 flat angles P-C4'-P energy: -107.660 tors. eta vs tors. theta energy: -160.586 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -2179.009937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.009937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.360808 (E_RNA) where: Base-Base interactions energy: -1471.344 where: short stacking energy: -632.275 Base-Backbone interact. energy: -3.234 local terms energy: -712.782185 where: bonds (distance) C4'-P energy: -133.158 bonds (distance) P-C4' energy: -142.589 flat angles C4'-P-C4' energy: -155.752 flat angles P-C4'-P energy: -101.644 tors. eta vs tors. theta energy: -179.639 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -2018.803776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.803776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.352776 (E_RNA) where: Base-Base interactions energy: -1357.234 where: short stacking energy: -586.355 Base-Backbone interact. energy: -1.413 local terms energy: -666.705274 where: bonds (distance) C4'-P energy: -140.924 bonds (distance) P-C4' energy: -155.766 flat angles C4'-P-C4' energy: -141.417 flat angles P-C4'-P energy: -80.676 tors. eta vs tors. theta energy: -147.922 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1786.515647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.515647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.168594 (E_RNA) where: Base-Base interactions energy: -1205.411 where: short stacking energy: -481.610 Base-Backbone interact. energy: -2.890 local terms energy: -594.868002 where: bonds (distance) C4'-P energy: -122.513 bonds (distance) P-C4' energy: -126.228 flat angles C4'-P-C4' energy: -142.694 flat angles P-C4'-P energy: -87.946 tors. eta vs tors. theta energy: -115.486 Dist. restrs. and SS energy: 16.653 (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: 449 Temperature: 1.350000 Total energy: -1757.081847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.081847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.643393 (E_RNA) where: Base-Base interactions energy: -1180.343 where: short stacking energy: -468.200 Base-Backbone interact. energy: -0.337 local terms energy: -591.963432 where: bonds (distance) C4'-P energy: -129.425 bonds (distance) P-C4' energy: -135.859 flat angles C4'-P-C4' energy: -123.819 flat angles P-C4'-P energy: -72.757 tors. eta vs tors. theta energy: -130.104 Dist. restrs. and SS energy: 15.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2782.464727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.464727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.445803 (E_RNA) where: Base-Base interactions energy: -1912.052 where: short stacking energy: -830.731 Base-Backbone interact. energy: -1.828 local terms energy: -869.565812 where: bonds (distance) C4'-P energy: -171.760 bonds (distance) P-C4' energy: -156.464 flat angles C4'-P-C4' energy: -182.217 flat angles P-C4'-P energy: -114.356 tors. eta vs tors. theta energy: -244.769 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2682.100550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.100550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.596438 (E_RNA) where: Base-Base interactions energy: -1829.151 where: short stacking energy: -752.404 Base-Backbone interact. energy: -2.438 local terms energy: -854.007691 where: bonds (distance) C4'-P energy: -164.251 bonds (distance) P-C4' energy: -164.956 flat angles C4'-P-C4' energy: -173.087 flat angles P-C4'-P energy: -125.275 tors. eta vs tors. theta energy: -226.439 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2618.259209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.259209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.306721 (E_RNA) where: Base-Base interactions energy: -1812.277 where: short stacking energy: -733.737 Base-Backbone interact. energy: 1.039 local terms energy: -809.068993 where: bonds (distance) C4'-P energy: -140.490 bonds (distance) P-C4' energy: -172.383 flat angles C4'-P-C4' energy: -156.066 flat angles P-C4'-P energy: -111.849 tors. eta vs tors. theta energy: -228.282 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2521.550143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.550143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.341630 (E_RNA) where: Base-Base interactions energy: -1748.800 where: short stacking energy: -714.179 Base-Backbone interact. energy: -0.572 local terms energy: -779.968881 where: bonds (distance) C4'-P energy: -141.459 bonds (distance) P-C4' energy: -163.242 flat angles C4'-P-C4' energy: -162.987 flat angles P-C4'-P energy: -105.633 tors. eta vs tors. theta energy: -206.648 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2430.740888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.740888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.732815 (E_RNA) where: Base-Base interactions energy: -1702.423 where: short stacking energy: -692.951 Base-Backbone interact. energy: 1.765 local terms energy: -733.075415 where: bonds (distance) C4'-P energy: -136.564 bonds (distance) P-C4' energy: -156.457 flat angles C4'-P-C4' energy: -157.603 flat angles P-C4'-P energy: -96.477 tors. eta vs tors. theta energy: -185.974 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -2332.681694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.681694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.483828 (E_RNA) where: Base-Base interactions energy: -1604.457 where: short stacking energy: -685.958 Base-Backbone interact. energy: -2.220 local terms energy: -729.806340 where: bonds (distance) C4'-P energy: -151.547 bonds (distance) P-C4' energy: -142.403 flat angles C4'-P-C4' energy: -149.771 flat angles P-C4'-P energy: -97.510 tors. eta vs tors. theta energy: -188.575 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -2136.449281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.449281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.252544 (E_RNA) where: Base-Base interactions energy: -1447.512 where: short stacking energy: -595.297 Base-Backbone interact. energy: 1.934 local terms energy: -700.674501 where: bonds (distance) C4'-P energy: -134.743 bonds (distance) P-C4' energy: -141.785 flat angles C4'-P-C4' energy: -154.624 flat angles P-C4'-P energy: -105.325 tors. eta vs tors. theta energy: -164.198 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1986.106970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.106970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.114974 (E_RNA) where: Base-Base interactions energy: -1357.622 where: short stacking energy: -559.523 Base-Backbone interact. energy: -0.275 local terms energy: -637.218451 where: bonds (distance) C4'-P energy: -133.017 bonds (distance) P-C4' energy: -115.195 flat angles C4'-P-C4' energy: -157.984 flat angles P-C4'-P energy: -87.183 tors. eta vs tors. theta energy: -143.840 Dist. restrs. and SS energy: 9.008 (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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1786.990648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.990648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.749300 (E_RNA) where: Base-Base interactions energy: -1232.571 where: short stacking energy: -505.651 Base-Backbone interact. energy: 2.014 local terms energy: -575.192544 where: bonds (distance) C4'-P energy: -116.662 bonds (distance) P-C4' energy: -126.039 flat angles C4'-P-C4' energy: -147.471 flat angles P-C4'-P energy: -56.502 tors. eta vs tors. theta energy: -128.519 Dist. restrs. and SS energy: 18.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1749.788038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.788038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.907626 (E_RNA) where: Base-Base interactions energy: -1194.730 where: short stacking energy: -511.019 Base-Backbone interact. energy: 1.075 local terms energy: -573.252906 where: bonds (distance) C4'-P energy: -119.631 bonds (distance) P-C4' energy: -126.703 flat angles C4'-P-C4' energy: -111.782 flat angles P-C4'-P energy: -73.175 tors. eta vs tors. theta energy: -141.962 Dist. restrs. and SS energy: 17.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2764.070030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.070030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.061682 (E_RNA) where: Base-Base interactions energy: -1897.485 where: short stacking energy: -798.761 Base-Backbone interact. energy: -1.911 local terms energy: -866.665519 where: bonds (distance) C4'-P energy: -167.522 bonds (distance) P-C4' energy: -146.341 flat angles C4'-P-C4' energy: -193.573 flat angles P-C4'-P energy: -112.951 tors. eta vs tors. theta energy: -246.278 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: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2730.103132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.103132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.827590 (E_RNA) where: Base-Base interactions energy: -1887.656 where: short stacking energy: -776.771 Base-Backbone interact. energy: -0.607 local terms energy: -843.564576 where: bonds (distance) C4'-P energy: -155.057 bonds (distance) P-C4' energy: -153.296 flat angles C4'-P-C4' energy: -181.739 flat angles P-C4'-P energy: -118.571 tors. eta vs tors. theta energy: -234.902 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2611.127219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.127219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.067684 (E_RNA) where: Base-Base interactions energy: -1805.467 where: short stacking energy: -748.392 Base-Backbone interact. energy: -1.013 local terms energy: -806.587532 where: bonds (distance) C4'-P energy: -155.502 bonds (distance) P-C4' energy: -151.833 flat angles C4'-P-C4' energy: -174.817 flat angles P-C4'-P energy: -100.421 tors. eta vs tors. theta energy: -224.015 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2493.985685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.985685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.053567 (E_RNA) where: Base-Base interactions energy: -1749.771 where: short stacking energy: -687.918 Base-Backbone interact. energy: -1.100 local terms energy: -754.182120 where: bonds (distance) C4'-P energy: -128.320 bonds (distance) P-C4' energy: -150.336 flat angles C4'-P-C4' energy: -160.953 flat angles P-C4'-P energy: -106.837 tors. eta vs tors. theta energy: -207.736 Dist. restrs. and SS energy: 11.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2401.309804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.309804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.225337 (E_RNA) where: Base-Base interactions energy: -1687.053 where: short stacking energy: -674.819 Base-Backbone interact. energy: 4.952 local terms energy: -723.123752 where: bonds (distance) C4'-P energy: -131.813 bonds (distance) P-C4' energy: -128.109 flat angles C4'-P-C4' energy: -162.617 flat angles P-C4'-P energy: -100.323 tors. eta vs tors. theta energy: -200.262 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2327.094866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.094866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.884850 (E_RNA) where: Base-Base interactions energy: -1580.576 where: short stacking energy: -636.856 Base-Backbone interact. energy: -1.865 local terms energy: -746.444303 where: bonds (distance) C4'-P energy: -152.418 bonds (distance) P-C4' energy: -149.515 flat angles C4'-P-C4' energy: -160.863 flat angles P-C4'-P energy: -104.842 tors. eta vs tors. theta energy: -178.807 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -2101.418254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.418254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.510073 (E_RNA) where: Base-Base interactions energy: -1460.693 where: short stacking energy: -623.985 Base-Backbone interact. energy: 2.100 local terms energy: -652.917402 where: bonds (distance) C4'-P energy: -122.793 bonds (distance) P-C4' energy: -140.586 flat angles C4'-P-C4' energy: -132.813 flat angles P-C4'-P energy: -86.957 tors. eta vs tors. theta energy: -169.769 Dist. restrs. and SS energy: 10.092 (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: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -2005.490109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.490109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.105757 (E_RNA) where: Base-Base interactions energy: -1373.824 where: short stacking energy: -573.223 Base-Backbone interact. energy: -3.488 local terms energy: -632.793691 where: bonds (distance) C4'-P energy: -128.249 bonds (distance) P-C4' energy: -112.752 flat angles C4'-P-C4' energy: -143.761 flat angles P-C4'-P energy: -85.276 tors. eta vs tors. theta energy: -162.755 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1845.428076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.428076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.035100 (E_RNA) where: Base-Base interactions energy: -1257.091 where: short stacking energy: -513.639 Base-Backbone interact. energy: 0.765 local terms energy: -602.709505 where: bonds (distance) C4'-P energy: -123.994 bonds (distance) P-C4' energy: -124.577 flat angles C4'-P-C4' energy: -142.498 flat angles P-C4'-P energy: -73.239 tors. eta vs tors. theta energy: -138.402 Dist. restrs. and SS energy: 13.607 (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: 451 Temperature: 1.350000 Total energy: -1665.532524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.532524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.609766 (E_RNA) where: Base-Base interactions energy: -1123.692 where: short stacking energy: -433.443 Base-Backbone interact. energy: -0.322 local terms energy: -565.595411 where: bonds (distance) C4'-P energy: -124.404 bonds (distance) P-C4' energy: -125.686 flat angles C4'-P-C4' energy: -137.207 flat angles P-C4'-P energy: -71.359 tors. eta vs tors. theta energy: -106.939 Dist. restrs. and SS energy: 24.077 (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: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2799.871855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.871855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.136943 (E_RNA) where: Base-Base interactions energy: -1908.507 where: short stacking energy: -845.225 Base-Backbone interact. energy: -1.879 local terms energy: -891.750292 where: bonds (distance) C4'-P energy: -166.405 bonds (distance) P-C4' energy: -146.227 flat angles C4'-P-C4' energy: -191.231 flat angles P-C4'-P energy: -126.165 tors. eta vs tors. theta energy: -261.723 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: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2698.370339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.370339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.667632 (E_RNA) where: Base-Base interactions energy: -1876.453 where: short stacking energy: -789.780 Base-Backbone interact. energy: -0.189 local terms energy: -824.026344 where: bonds (distance) C4'-P energy: -157.763 bonds (distance) P-C4' energy: -144.373 flat angles C4'-P-C4' energy: -165.957 flat angles P-C4'-P energy: -118.787 tors. eta vs tors. theta energy: -237.146 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: 452 Temperature: 1.000000 Total energy: -2668.444623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.444623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.643252 (E_RNA) where: Base-Base interactions energy: -1828.042 where: short stacking energy: -758.501 Base-Backbone interact. energy: -2.119 local terms energy: -840.482912 where: bonds (distance) C4'-P energy: -144.479 bonds (distance) P-C4' energy: -147.189 flat angles C4'-P-C4' energy: -181.483 flat angles P-C4'-P energy: -121.970 tors. eta vs tors. theta energy: -245.362 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: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2486.739477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.739477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.548838 (E_RNA) where: Base-Base interactions energy: -1750.548 where: short stacking energy: -708.668 Base-Backbone interact. energy: -0.881 local terms energy: -745.120553 where: bonds (distance) C4'-P energy: -145.960 bonds (distance) P-C4' energy: -140.673 flat angles C4'-P-C4' energy: -152.556 flat angles P-C4'-P energy: -89.852 tors. eta vs tors. theta energy: -216.080 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2414.219185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.219185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.412533 (E_RNA) where: Base-Base interactions energy: -1702.904 where: short stacking energy: -679.342 Base-Backbone interact. energy: 4.105 local terms energy: -720.613408 where: bonds (distance) C4'-P energy: -131.942 bonds (distance) P-C4' energy: -146.454 flat angles C4'-P-C4' energy: -151.212 flat angles P-C4'-P energy: -99.078 tors. eta vs tors. theta energy: -191.927 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -2300.004867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.004867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.487037 (E_RNA) where: Base-Base interactions energy: -1603.492 where: short stacking energy: -667.151 Base-Backbone interact. energy: 1.927 local terms energy: -700.921815 where: bonds (distance) C4'-P energy: -138.878 bonds (distance) P-C4' energy: -139.513 flat angles C4'-P-C4' energy: -152.480 flat angles P-C4'-P energy: -90.984 tors. eta vs tors. theta energy: -179.066 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -2148.404994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.404994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.817528 (E_RNA) where: Base-Base interactions energy: -1473.213 where: short stacking energy: -609.550 Base-Backbone interact. energy: -4.558 local terms energy: -678.046400 where: bonds (distance) C4'-P energy: -126.183 bonds (distance) P-C4' energy: -129.712 flat angles C4'-P-C4' energy: -149.382 flat angles P-C4'-P energy: -100.114 tors. eta vs tors. theta energy: -172.655 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1962.530456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.530456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.323481 (E_RNA) where: Base-Base interactions energy: -1367.822 where: short stacking energy: -574.701 Base-Backbone interact. energy: -3.443 local terms energy: -601.059298 where: bonds (distance) C4'-P energy: -119.961 bonds (distance) P-C4' energy: -131.487 flat angles C4'-P-C4' energy: -130.708 flat angles P-C4'-P energy: -71.196 tors. eta vs tors. theta energy: -147.707 Dist. restrs. and SS energy: 9.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1828.210438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.210438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.871487 (E_RNA) where: Base-Base interactions energy: -1251.458 where: short stacking energy: -510.480 Base-Backbone interact. energy: 1.327 local terms energy: -589.740767 where: bonds (distance) C4'-P energy: -104.344 bonds (distance) P-C4' energy: -120.174 flat angles C4'-P-C4' energy: -124.936 flat angles P-C4'-P energy: -102.445 tors. eta vs tors. theta energy: -137.842 Dist. restrs. and SS energy: 11.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1752.076360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.076360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.160123 (E_RNA) where: Base-Base interactions energy: -1221.678 where: short stacking energy: -501.195 Base-Backbone interact. energy: 10.493 local terms energy: -548.975219 where: bonds (distance) C4'-P energy: -104.454 bonds (distance) P-C4' energy: -113.718 flat angles C4'-P-C4' energy: -133.018 flat angles P-C4'-P energy: -74.636 tors. eta vs tors. theta energy: -123.149 Dist. restrs. and SS energy: 8.084 (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: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2798.328013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.328013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.382313 (E_RNA) where: Base-Base interactions energy: -1919.509 where: short stacking energy: -825.724 Base-Backbone interact. energy: -2.341 local terms energy: -879.532668 where: bonds (distance) C4'-P energy: -151.713 bonds (distance) P-C4' energy: -160.836 flat angles C4'-P-C4' energy: -191.330 flat angles P-C4'-P energy: -122.740 tors. eta vs tors. theta energy: -252.914 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2715.890628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.890628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.190060 (E_RNA) where: Base-Base interactions energy: -1881.107 where: short stacking energy: -773.844 Base-Backbone interact. energy: -2.841 local terms energy: -834.241628 where: bonds (distance) C4'-P energy: -142.616 bonds (distance) P-C4' energy: -153.836 flat angles C4'-P-C4' energy: -185.108 flat angles P-C4'-P energy: -112.782 tors. eta vs tors. theta energy: -239.900 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2646.250823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.250823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.427570 (E_RNA) where: Base-Base interactions energy: -1853.443 where: short stacking energy: -765.718 Base-Backbone interact. energy: -2.427 local terms energy: -792.558229 where: bonds (distance) C4'-P energy: -130.365 bonds (distance) P-C4' energy: -153.145 flat angles C4'-P-C4' energy: -171.125 flat angles P-C4'-P energy: -106.620 tors. eta vs tors. theta energy: -231.303 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2480.090904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.090904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.083374 (E_RNA) where: Base-Base interactions energy: -1729.147 where: short stacking energy: -679.841 Base-Backbone interact. energy: -3.898 local terms energy: -749.038731 where: bonds (distance) C4'-P energy: -128.404 bonds (distance) P-C4' energy: -141.737 flat angles C4'-P-C4' energy: -159.978 flat angles P-C4'-P energy: -120.255 tors. eta vs tors. theta energy: -198.665 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: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2421.426817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.426817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.337330 (E_RNA) where: Base-Base interactions energy: -1692.147 where: short stacking energy: -702.143 Base-Backbone interact. energy: -1.122 local terms energy: -739.068306 where: bonds (distance) C4'-P energy: -131.351 bonds (distance) P-C4' energy: -139.839 flat angles C4'-P-C4' energy: -155.898 flat angles P-C4'-P energy: -97.753 tors. eta vs tors. theta energy: -214.227 Dist. restrs. and SS energy: 10.911 (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: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -2259.999457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.999457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.232610 (E_RNA) where: Base-Base interactions energy: -1578.684 where: short stacking energy: -639.627 Base-Backbone interact. energy: -3.883 local terms energy: -681.665746 where: bonds (distance) C4'-P energy: -117.657 bonds (distance) P-C4' energy: -141.687 flat angles C4'-P-C4' energy: -149.716 flat angles P-C4'-P energy: -89.654 tors. eta vs tors. theta energy: -182.953 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -2170.504530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.504530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.160320 (E_RNA) where: Base-Base interactions energy: -1489.532 where: short stacking energy: -628.783 Base-Backbone interact. energy: 1.914 local terms energy: -693.541615 where: bonds (distance) C4'-P energy: -128.597 bonds (distance) P-C4' energy: -128.739 flat angles C4'-P-C4' energy: -160.041 flat angles P-C4'-P energy: -96.399 tors. eta vs tors. theta energy: -179.766 Dist. restrs. and SS energy: 10.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1996.042369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.042369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.024188 (E_RNA) where: Base-Base interactions energy: -1378.425 where: short stacking energy: -544.190 Base-Backbone interact. energy: 8.792 local terms energy: -630.390926 where: bonds (distance) C4'-P energy: -117.069 bonds (distance) P-C4' energy: -136.500 flat angles C4'-P-C4' energy: -141.041 flat angles P-C4'-P energy: -95.312 tors. eta vs tors. theta energy: -140.470 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1777.810148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.810148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.568637 (E_RNA) where: Base-Base interactions energy: -1199.111 where: short stacking energy: -492.095 Base-Backbone interact. energy: -2.594 local terms energy: -590.863563 where: bonds (distance) C4'-P energy: -140.294 bonds (distance) P-C4' energy: -139.912 flat angles C4'-P-C4' energy: -124.770 flat angles P-C4'-P energy: -79.519 tors. eta vs tors. theta energy: -106.370 Dist. restrs. and SS energy: 14.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1794.432985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.432985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.864416 (E_RNA) where: Base-Base interactions energy: -1209.188 where: short stacking energy: -512.734 Base-Backbone interact. energy: -1.337 local terms energy: -595.339299 where: bonds (distance) C4'-P energy: -120.916 bonds (distance) P-C4' energy: -136.641 flat angles C4'-P-C4' energy: -139.983 flat angles P-C4'-P energy: -68.054 tors. eta vs tors. theta energy: -129.746 Dist. restrs. and SS energy: 11.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2754.671124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.671124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.396783 (E_RNA) where: Base-Base interactions energy: -1916.902 where: short stacking energy: -835.287 Base-Backbone interact. energy: 1.074 local terms energy: -840.569017 where: bonds (distance) C4'-P energy: -161.209 bonds (distance) P-C4' energy: -134.240 flat angles C4'-P-C4' energy: -180.523 flat angles P-C4'-P energy: -125.011 tors. eta vs tors. theta energy: -239.587 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: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2688.937500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.937500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.794024 (E_RNA) where: Base-Base interactions energy: -1856.531 where: short stacking energy: -758.274 Base-Backbone interact. energy: -3.698 local terms energy: -830.565594 where: bonds (distance) C4'-P energy: -157.629 bonds (distance) P-C4' energy: -147.783 flat angles C4'-P-C4' energy: -176.540 flat angles P-C4'-P energy: -114.532 tors. eta vs tors. theta energy: -234.081 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: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2642.804802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.804802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.756293 (E_RNA) where: Base-Base interactions energy: -1824.891 where: short stacking energy: -779.642 Base-Backbone interact. energy: -3.751 local terms energy: -816.114935 where: bonds (distance) C4'-P energy: -136.996 bonds (distance) P-C4' energy: -143.658 flat angles C4'-P-C4' energy: -185.015 flat angles P-C4'-P energy: -115.683 tors. eta vs tors. theta energy: -234.764 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: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2508.857099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.857099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.397523 (E_RNA) where: Base-Base interactions energy: -1761.636 where: short stacking energy: -737.445 Base-Backbone interact. energy: -3.386 local terms energy: -746.375067 where: bonds (distance) C4'-P energy: -130.867 bonds (distance) P-C4' energy: -137.399 flat angles C4'-P-C4' energy: -163.608 flat angles P-C4'-P energy: -119.864 tors. eta vs tors. theta energy: -194.637 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: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2431.167730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.167730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.838946 (E_RNA) where: Base-Base interactions energy: -1697.559 where: short stacking energy: -700.420 Base-Backbone interact. energy: -3.645 local terms energy: -739.635515 where: bonds (distance) C4'-P energy: -120.608 bonds (distance) P-C4' energy: -158.234 flat angles C4'-P-C4' energy: -158.046 flat angles P-C4'-P energy: -93.699 tors. eta vs tors. theta energy: -209.048 Dist. restrs. and SS energy: 9.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -2257.716023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.716023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.588562 (E_RNA) where: Base-Base interactions energy: -1568.117 where: short stacking energy: -667.383 Base-Backbone interact. energy: -4.462 local terms energy: -687.009965 where: bonds (distance) C4'-P energy: -133.682 bonds (distance) P-C4' energy: -100.275 flat angles C4'-P-C4' energy: -151.569 flat angles P-C4'-P energy: -104.030 tors. eta vs tors. theta energy: -197.454 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: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -2151.608548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.608548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.419974 (E_RNA) where: Base-Base interactions energy: -1492.813 where: short stacking energy: -595.171 Base-Backbone interact. energy: -1.510 local terms energy: -667.096565 where: bonds (distance) C4'-P energy: -129.980 bonds (distance) P-C4' energy: -129.901 flat angles C4'-P-C4' energy: -131.912 flat angles P-C4'-P energy: -103.708 tors. eta vs tors. theta energy: -171.595 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1981.540037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.540037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.288761 (E_RNA) where: Base-Base interactions energy: -1349.681 where: short stacking energy: -528.403 Base-Backbone interact. energy: 1.317 local terms energy: -636.924285 where: bonds (distance) C4'-P energy: -129.479 bonds (distance) P-C4' energy: -132.947 flat angles C4'-P-C4' energy: -145.500 flat angles P-C4'-P energy: -84.957 tors. eta vs tors. theta energy: -144.042 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: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1705.886938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.886938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.029125 (E_RNA) where: Base-Base interactions energy: -1193.947 where: short stacking energy: -487.926 Base-Backbone interact. energy: 2.654 local terms energy: -540.735862 where: bonds (distance) C4'-P energy: -130.751 bonds (distance) P-C4' energy: -107.244 flat angles C4'-P-C4' energy: -120.790 flat angles P-C4'-P energy: -79.636 tors. eta vs tors. theta energy: -102.314 Dist. restrs. and SS energy: 26.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1741.348237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.348237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.190854 (E_RNA) where: Base-Base interactions energy: -1213.424 where: short stacking energy: -486.486 Base-Backbone interact. energy: -1.921 local terms energy: -533.846301 where: bonds (distance) C4'-P energy: -90.951 bonds (distance) P-C4' energy: -123.826 flat angles C4'-P-C4' energy: -136.024 flat angles P-C4'-P energy: -64.942 tors. eta vs tors. theta energy: -118.104 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2788.020517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.020517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.806701 (E_RNA) where: Base-Base interactions energy: -1924.159 where: short stacking energy: -855.706 Base-Backbone interact. energy: -0.729 local terms energy: -864.918918 where: bonds (distance) C4'-P energy: -143.449 bonds (distance) P-C4' energy: -155.190 flat angles C4'-P-C4' energy: -179.718 flat angles P-C4'-P energy: -132.164 tors. eta vs tors. theta energy: -254.398 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: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2700.646802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.646802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.017095 (E_RNA) where: Base-Base interactions energy: -1880.953 where: short stacking energy: -788.343 Base-Backbone interact. energy: -3.111 local terms energy: -817.953665 where: bonds (distance) C4'-P energy: -130.987 bonds (distance) P-C4' energy: -139.758 flat angles C4'-P-C4' energy: -179.469 flat angles P-C4'-P energy: -121.811 tors. eta vs tors. theta energy: -245.929 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: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2661.847039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.847039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.373062 (E_RNA) where: Base-Base interactions energy: -1840.642 where: short stacking energy: -755.940 Base-Backbone interact. energy: -2.487 local terms energy: -820.243722 where: bonds (distance) C4'-P energy: -148.935 bonds (distance) P-C4' energy: -150.377 flat angles C4'-P-C4' energy: -161.813 flat angles P-C4'-P energy: -125.384 tors. eta vs tors. theta energy: -233.736 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: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2493.102982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.102982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.141848 (E_RNA) where: Base-Base interactions energy: -1711.587 where: short stacking energy: -712.367 Base-Backbone interact. energy: 4.258 local terms energy: -787.813088 where: bonds (distance) C4'-P energy: -157.757 bonds (distance) P-C4' energy: -155.592 flat angles C4'-P-C4' energy: -153.756 flat angles P-C4'-P energy: -117.169 tors. eta vs tors. theta energy: -203.539 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2457.975884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.975884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.975294 (E_RNA) where: Base-Base interactions energy: -1747.217 where: short stacking energy: -711.345 Base-Backbone interact. energy: -0.840 local terms energy: -719.918002 where: bonds (distance) C4'-P energy: -136.110 bonds (distance) P-C4' energy: -136.497 flat angles C4'-P-C4' energy: -158.897 flat angles P-C4'-P energy: -81.500 tors. eta vs tors. theta energy: -206.914 Dist. restrs. and SS energy: 9.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -2300.039115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.039115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.370457 (E_RNA) where: Base-Base interactions energy: -1589.061 where: short stacking energy: -679.247 Base-Backbone interact. energy: 3.389 local terms energy: -717.698947 where: bonds (distance) C4'-P energy: -132.538 bonds (distance) P-C4' energy: -127.621 flat angles C4'-P-C4' energy: -161.205 flat angles P-C4'-P energy: -103.803 tors. eta vs tors. theta energy: -192.532 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -2048.942325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.942325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.678266 (E_RNA) where: Base-Base interactions energy: -1397.733 where: short stacking energy: -555.420 Base-Backbone interact. energy: -0.374 local terms energy: -653.571540 where: bonds (distance) C4'-P energy: -103.015 bonds (distance) P-C4' energy: -143.293 flat angles C4'-P-C4' energy: -152.451 flat angles P-C4'-P energy: -108.583 tors. eta vs tors. theta energy: -146.230 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1990.927458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.927458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.023713 (E_RNA) where: Base-Base interactions energy: -1352.083 where: short stacking energy: -546.253 Base-Backbone interact. energy: -5.222 local terms energy: -635.718994 where: bonds (distance) C4'-P energy: -136.417 bonds (distance) P-C4' energy: -141.578 flat angles C4'-P-C4' energy: -142.554 flat angles P-C4'-P energy: -75.374 tors. eta vs tors. theta energy: -139.796 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: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1771.324507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.324507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.442702 (E_RNA) where: Base-Base interactions energy: -1205.478 where: short stacking energy: -502.508 Base-Backbone interact. energy: 1.899 local terms energy: -584.863141 where: bonds (distance) C4'-P energy: -121.177 bonds (distance) P-C4' energy: -130.093 flat angles C4'-P-C4' energy: -130.899 flat angles P-C4'-P energy: -80.727 tors. eta vs tors. theta energy: -121.967 Dist. restrs. and SS energy: 17.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1708.116686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.116686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.022671 (E_RNA) where: Base-Base interactions energy: -1166.241 where: short stacking energy: -479.832 Base-Backbone interact. energy: 1.699 local terms energy: -569.481138 where: bonds (distance) C4'-P energy: -106.080 bonds (distance) P-C4' energy: -136.625 flat angles C4'-P-C4' energy: -122.336 flat angles P-C4'-P energy: -90.573 tors. eta vs tors. theta energy: -113.866 Dist. restrs. and SS energy: 25.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2793.836624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.836624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.529662 (E_RNA) where: Base-Base interactions energy: -1935.993 where: short stacking energy: -846.283 Base-Backbone interact. energy: 0.543 local terms energy: -860.079400 where: bonds (distance) C4'-P energy: -159.251 bonds (distance) P-C4' energy: -149.659 flat angles C4'-P-C4' energy: -172.512 flat angles P-C4'-P energy: -122.350 tors. eta vs tors. theta energy: -256.307 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2662.427419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.427419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.572779 (E_RNA) where: Base-Base interactions energy: -1835.164 where: short stacking energy: -765.397 Base-Backbone interact. energy: -3.366 local terms energy: -826.043393 where: bonds (distance) C4'-P energy: -148.242 bonds (distance) P-C4' energy: -150.498 flat angles C4'-P-C4' energy: -173.273 flat angles P-C4'-P energy: -124.749 tors. eta vs tors. theta energy: -229.281 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2693.952876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.952876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.635002 (E_RNA) where: Base-Base interactions energy: -1863.479 where: short stacking energy: -762.442 Base-Backbone interact. energy: -3.517 local terms energy: -828.638851 where: bonds (distance) C4'-P energy: -153.659 bonds (distance) P-C4' energy: -148.048 flat angles C4'-P-C4' energy: -162.419 flat angles P-C4'-P energy: -128.260 tors. eta vs tors. theta energy: -236.253 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: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2546.179795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.179795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.520128 (E_RNA) where: Base-Base interactions energy: -1780.966 where: short stacking energy: -731.128 Base-Backbone interact. energy: -2.972 local terms energy: -764.582231 where: bonds (distance) C4'-P energy: -130.476 bonds (distance) P-C4' energy: -151.335 flat angles C4'-P-C4' energy: -164.901 flat angles P-C4'-P energy: -114.898 tors. eta vs tors. theta energy: -202.972 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: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2412.672905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.672905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.408672 (E_RNA) where: Base-Base interactions energy: -1662.616 where: short stacking energy: -686.970 Base-Backbone interact. energy: -5.753 local terms energy: -753.039628 where: bonds (distance) C4'-P energy: -152.616 bonds (distance) P-C4' energy: -158.008 flat angles C4'-P-C4' energy: -142.981 flat angles P-C4'-P energy: -96.745 tors. eta vs tors. theta energy: -202.689 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -2259.095156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.095156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.252730 (E_RNA) where: Base-Base interactions energy: -1545.843 where: short stacking energy: -624.865 Base-Backbone interact. energy: 1.095 local terms energy: -717.505444 where: bonds (distance) C4'-P energy: -135.297 bonds (distance) P-C4' energy: -159.729 flat angles C4'-P-C4' energy: -164.036 flat angles P-C4'-P energy: -79.889 tors. eta vs tors. theta energy: -178.555 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -2133.467739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.467739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.201098 (E_RNA) where: Base-Base interactions energy: -1464.459 where: short stacking energy: -589.880 Base-Backbone interact. energy: -2.774 local terms energy: -674.967297 where: bonds (distance) C4'-P energy: -129.620 bonds (distance) P-C4' energy: -132.394 flat angles C4'-P-C4' energy: -155.544 flat angles P-C4'-P energy: -90.588 tors. eta vs tors. theta energy: -166.821 Dist. restrs. and SS energy: 8.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1931.302024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.302024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.960658 (E_RNA) where: Base-Base interactions energy: -1341.420 where: short stacking energy: -540.323 Base-Backbone interact. energy: 3.431 local terms energy: -596.971953 where: bonds (distance) C4'-P energy: -119.019 bonds (distance) P-C4' energy: -128.906 flat angles C4'-P-C4' energy: -128.182 flat angles P-C4'-P energy: -79.137 tors. eta vs tors. theta energy: -141.727 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1843.790611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.790611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.430333 (E_RNA) where: Base-Base interactions energy: -1246.851 where: short stacking energy: -510.621 Base-Backbone interact. energy: 7.539 local terms energy: -617.118326 where: bonds (distance) C4'-P energy: -123.386 bonds (distance) P-C4' energy: -130.002 flat angles C4'-P-C4' energy: -126.777 flat angles P-C4'-P energy: -93.308 tors. eta vs tors. theta energy: -143.646 Dist. restrs. and SS energy: 12.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1734.448582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.448582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.961512 (E_RNA) where: Base-Base interactions energy: -1200.618 where: short stacking energy: -471.944 Base-Backbone interact. energy: 3.099 local terms energy: -553.442869 where: bonds (distance) C4'-P energy: -110.576 bonds (distance) P-C4' energy: -132.743 flat angles C4'-P-C4' energy: -111.726 flat angles P-C4'-P energy: -83.439 tors. eta vs tors. theta energy: -114.958 Dist. restrs. and SS energy: 16.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2781.343083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.343083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.871810 (E_RNA) where: Base-Base interactions energy: -1927.088 where: short stacking energy: -848.954 Base-Backbone interact. energy: -2.737 local terms energy: -853.046806 where: bonds (distance) C4'-P energy: -153.764 bonds (distance) P-C4' energy: -147.721 flat angles C4'-P-C4' energy: -181.159 flat angles P-C4'-P energy: -116.457 tors. eta vs tors. theta energy: -253.946 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: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2731.897919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.897919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.553227 (E_RNA) where: Base-Base interactions energy: -1878.802 where: short stacking energy: -769.272 Base-Backbone interact. energy: -0.319 local terms energy: -854.432186 where: bonds (distance) C4'-P energy: -162.969 bonds (distance) P-C4' energy: -153.317 flat angles C4'-P-C4' energy: -176.175 flat angles P-C4'-P energy: -118.376 tors. eta vs tors. theta energy: -243.594 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: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2660.214220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.214220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.846287 (E_RNA) where: Base-Base interactions energy: -1832.561 where: short stacking energy: -785.405 Base-Backbone interact. energy: 2.826 local terms energy: -833.111514 where: bonds (distance) C4'-P energy: -138.824 bonds (distance) P-C4' energy: -146.580 flat angles C4'-P-C4' energy: -178.435 flat angles P-C4'-P energy: -117.917 tors. eta vs tors. theta energy: -251.356 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2563.555090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.555090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.913000 (E_RNA) where: Base-Base interactions energy: -1802.263 where: short stacking energy: -738.282 Base-Backbone interact. energy: -0.506 local terms energy: -764.143933 where: bonds (distance) C4'-P energy: -122.956 bonds (distance) P-C4' energy: -156.253 flat angles C4'-P-C4' energy: -156.995 flat angles P-C4'-P energy: -108.523 tors. eta vs tors. theta energy: -219.416 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2429.214914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.214914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.750432 (E_RNA) where: Base-Base interactions energy: -1711.562 where: short stacking energy: -676.656 Base-Backbone interact. energy: 4.453 local terms energy: -730.641256 where: bonds (distance) C4'-P energy: -141.258 bonds (distance) P-C4' energy: -138.979 flat angles C4'-P-C4' energy: -139.389 flat angles P-C4'-P energy: -115.311 tors. eta vs tors. theta energy: -195.705 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -2240.925508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.925508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.738566 (E_RNA) where: Base-Base interactions energy: -1519.734 where: short stacking energy: -650.351 Base-Backbone interact. energy: -1.720 local terms energy: -724.284662 where: bonds (distance) C4'-P energy: -122.652 bonds (distance) P-C4' energy: -140.979 flat angles C4'-P-C4' energy: -158.909 flat angles P-C4'-P energy: -104.537 tors. eta vs tors. theta energy: -197.209 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -2142.160749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.160749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.538143 (E_RNA) where: Base-Base interactions energy: -1446.147 where: short stacking energy: -610.728 Base-Backbone interact. energy: -0.213 local terms energy: -704.177843 where: bonds (distance) C4'-P energy: -137.385 bonds (distance) P-C4' energy: -117.078 flat angles C4'-P-C4' energy: -157.875 flat angles P-C4'-P energy: -121.077 tors. eta vs tors. theta energy: -170.763 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1953.552921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.552921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.122538 (E_RNA) where: Base-Base interactions energy: -1324.136 where: short stacking energy: -539.009 Base-Backbone interact. energy: -0.522 local terms energy: -635.464832 where: bonds (distance) C4'-P energy: -124.205 bonds (distance) P-C4' energy: -126.858 flat angles C4'-P-C4' energy: -143.891 flat angles P-C4'-P energy: -104.323 tors. eta vs tors. theta energy: -136.187 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1809.574889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.574889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.680870 (E_RNA) where: Base-Base interactions energy: -1271.688 where: short stacking energy: -537.512 Base-Backbone interact. energy: -1.379 local terms energy: -545.613960 where: bonds (distance) C4'-P energy: -102.281 bonds (distance) P-C4' energy: -111.787 flat angles C4'-P-C4' energy: -111.282 flat angles P-C4'-P energy: -89.320 tors. eta vs tors. theta energy: -130.944 Dist. restrs. and SS energy: 9.106 (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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1666.288670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.288670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.282036 (E_RNA) where: Base-Base interactions energy: -1178.888 where: short stacking energy: -464.306 Base-Backbone interact. energy: 2.588 local terms energy: -512.981836 where: bonds (distance) C4'-P energy: -109.364 bonds (distance) P-C4' energy: -92.354 flat angles C4'-P-C4' energy: -129.315 flat angles P-C4'-P energy: -72.019 tors. eta vs tors. theta energy: -109.930 Dist. restrs. and SS energy: 22.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2795.176841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.176841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.533509 (E_RNA) where: Base-Base interactions energy: -1919.576 where: short stacking energy: -794.231 Base-Backbone interact. energy: -5.378 local terms energy: -873.579583 where: bonds (distance) C4'-P energy: -173.987 bonds (distance) P-C4' energy: -154.040 flat angles C4'-P-C4' energy: -171.971 flat angles P-C4'-P energy: -130.101 tors. eta vs tors. theta energy: -243.481 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2696.961523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.961523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.515832 (E_RNA) where: Base-Base interactions energy: -1885.279 where: short stacking energy: -795.445 Base-Backbone interact. energy: -0.622 local terms energy: -812.615345 where: bonds (distance) C4'-P energy: -148.159 bonds (distance) P-C4' energy: -143.805 flat angles C4'-P-C4' energy: -185.844 flat angles P-C4'-P energy: -105.597 tors. eta vs tors. theta energy: -229.211 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2619.267522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.267522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.647352 (E_RNA) where: Base-Base interactions energy: -1834.820 where: short stacking energy: -742.377 Base-Backbone interact. energy: -4.350 local terms energy: -783.477814 where: bonds (distance) C4'-P energy: -137.732 bonds (distance) P-C4' energy: -139.906 flat angles C4'-P-C4' energy: -174.117 flat angles P-C4'-P energy: -105.638 tors. eta vs tors. theta energy: -226.084 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2547.658108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.658108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.565775 (E_RNA) where: Base-Base interactions energy: -1773.333 where: short stacking energy: -706.327 Base-Backbone interact. energy: 0.276 local terms energy: -776.508764 where: bonds (distance) C4'-P energy: -149.499 bonds (distance) P-C4' energy: -144.927 flat angles C4'-P-C4' energy: -170.015 flat angles P-C4'-P energy: -106.787 tors. eta vs tors. theta energy: -205.281 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: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2407.386641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.386641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.149501 (E_RNA) where: Base-Base interactions energy: -1690.235 where: short stacking energy: -676.420 Base-Backbone interact. energy: -4.543 local terms energy: -721.371407 where: bonds (distance) C4'-P energy: -136.979 bonds (distance) P-C4' energy: -139.996 flat angles C4'-P-C4' energy: -151.636 flat angles P-C4'-P energy: -97.481 tors. eta vs tors. theta energy: -195.279 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -2269.631857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.631857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.252923 (E_RNA) where: Base-Base interactions energy: -1514.929 where: short stacking energy: -629.762 Base-Backbone interact. energy: -3.866 local terms energy: -755.458287 where: bonds (distance) C4'-P energy: -131.578 bonds (distance) P-C4' energy: -146.949 flat angles C4'-P-C4' energy: -170.386 flat angles P-C4'-P energy: -115.657 tors. eta vs tors. theta energy: -190.888 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: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -2127.763889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.763889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.714361 (E_RNA) where: Base-Base interactions energy: -1457.006 where: short stacking energy: -581.144 Base-Backbone interact. energy: 2.946 local terms energy: -686.654531 where: bonds (distance) C4'-P energy: -129.712 bonds (distance) P-C4' energy: -152.151 flat angles C4'-P-C4' energy: -130.783 flat angles P-C4'-P energy: -111.336 tors. eta vs tors. theta energy: -162.672 Dist. restrs. and SS energy: 12.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -2019.786960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.786960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.229676 (E_RNA) where: Base-Base interactions energy: -1399.658 where: short stacking energy: -560.364 Base-Backbone interact. energy: 11.128 local terms energy: -633.699434 where: bonds (distance) C4'-P energy: -137.932 bonds (distance) P-C4' energy: -119.374 flat angles C4'-P-C4' energy: -140.105 flat angles P-C4'-P energy: -90.069 tors. eta vs tors. theta energy: -146.220 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1869.059732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.059732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.523087 (E_RNA) where: Base-Base interactions energy: -1292.723 where: short stacking energy: -501.920 Base-Backbone interact. energy: -3.321 local terms energy: -580.479081 where: bonds (distance) C4'-P energy: -116.062 bonds (distance) P-C4' energy: -119.517 flat angles C4'-P-C4' energy: -139.562 flat angles P-C4'-P energy: -74.843 tors. eta vs tors. theta energy: -130.495 Dist. restrs. and SS energy: 7.463 (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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1671.818772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.818772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.927445 (E_RNA) where: Base-Base interactions energy: -1152.156 where: short stacking energy: -445.859 Base-Backbone interact. energy: 0.613 local terms energy: -546.384324 where: bonds (distance) C4'-P energy: -111.654 bonds (distance) P-C4' energy: -130.045 flat angles C4'-P-C4' energy: -127.909 flat angles P-C4'-P energy: -68.881 tors. eta vs tors. theta energy: -107.895 Dist. restrs. and SS energy: 26.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2775.437913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.437913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.455891 (E_RNA) where: Base-Base interactions energy: -1915.332 where: short stacking energy: -798.080 Base-Backbone interact. energy: -2.607 local terms energy: -859.517061 where: bonds (distance) C4'-P energy: -164.428 bonds (distance) P-C4' energy: -148.103 flat angles C4'-P-C4' energy: -176.525 flat angles P-C4'-P energy: -128.796 tors. eta vs tors. theta energy: -241.666 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: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2702.519747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.519747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.147501 (E_RNA) where: Base-Base interactions energy: -1878.991 where: short stacking energy: -787.542 Base-Backbone interact. energy: -0.910 local terms energy: -824.246153 where: bonds (distance) C4'-P energy: -142.583 bonds (distance) P-C4' energy: -154.447 flat angles C4'-P-C4' energy: -165.054 flat angles P-C4'-P energy: -128.701 tors. eta vs tors. theta energy: -233.462 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: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2598.367108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.367108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.292153 (E_RNA) where: Base-Base interactions energy: -1804.675 where: short stacking energy: -755.034 Base-Backbone interact. energy: -2.121 local terms energy: -793.496845 where: bonds (distance) C4'-P energy: -158.334 bonds (distance) P-C4' energy: -139.368 flat angles C4'-P-C4' energy: -157.880 flat angles P-C4'-P energy: -116.413 tors. eta vs tors. theta energy: -221.501 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: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2589.538153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.538153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.709525 (E_RNA) where: Base-Base interactions energy: -1814.408 where: short stacking energy: -742.126 Base-Backbone interact. energy: -4.568 local terms energy: -773.733340 where: bonds (distance) C4'-P energy: -143.989 bonds (distance) P-C4' energy: -146.547 flat angles C4'-P-C4' energy: -173.031 flat angles P-C4'-P energy: -95.645 tors. eta vs tors. theta energy: -214.522 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2399.660772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.660772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.694693 (E_RNA) where: Base-Base interactions energy: -1668.662 where: short stacking energy: -679.101 Base-Backbone interact. energy: -3.293 local terms energy: -737.739570 where: bonds (distance) C4'-P energy: -130.135 bonds (distance) P-C4' energy: -149.240 flat angles C4'-P-C4' energy: -156.189 flat angles P-C4'-P energy: -104.718 tors. eta vs tors. theta energy: -197.457 Dist. restrs. and SS energy: 10.034 (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: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -2254.055409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.055409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.546540 (E_RNA) where: Base-Base interactions energy: -1540.561 where: short stacking energy: -663.959 Base-Backbone interact. energy: 2.573 local terms energy: -720.558705 where: bonds (distance) C4'-P energy: -119.476 bonds (distance) P-C4' energy: -139.771 flat angles C4'-P-C4' energy: -159.738 flat angles P-C4'-P energy: -106.925 tors. eta vs tors. theta energy: -194.649 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: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -2147.606511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.606511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.412418 (E_RNA) where: Base-Base interactions energy: -1475.719 where: short stacking energy: -567.693 Base-Backbone interact. energy: -3.338 local terms energy: -672.355887 where: bonds (distance) C4'-P energy: -131.647 bonds (distance) P-C4' energy: -145.849 flat angles C4'-P-C4' energy: -147.258 flat angles P-C4'-P energy: -85.526 tors. eta vs tors. theta energy: -162.076 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: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -2008.024265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.024265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.679142 (E_RNA) where: Base-Base interactions energy: -1383.542 where: short stacking energy: -576.190 Base-Backbone interact. energy: 1.309 local terms energy: -630.445383 where: bonds (distance) C4'-P energy: -133.873 bonds (distance) P-C4' energy: -102.807 flat angles C4'-P-C4' energy: -162.905 flat angles P-C4'-P energy: -83.747 tors. eta vs tors. theta energy: -147.114 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1837.060255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.060255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.931431 (E_RNA) where: Base-Base interactions energy: -1257.070 where: short stacking energy: -500.112 Base-Backbone interact. energy: -5.192 local terms energy: -586.669504 where: bonds (distance) C4'-P energy: -105.716 bonds (distance) P-C4' energy: -111.230 flat angles C4'-P-C4' energy: -140.757 flat angles P-C4'-P energy: -81.855 tors. eta vs tors. theta energy: -147.112 Dist. restrs. and SS energy: 11.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1711.782450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.782450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.082782 (E_RNA) where: Base-Base interactions energy: -1189.925 where: short stacking energy: -471.460 Base-Backbone interact. energy: -1.159 local terms energy: -543.999434 where: bonds (distance) C4'-P energy: -124.971 bonds (distance) P-C4' energy: -121.651 flat angles C4'-P-C4' energy: -136.693 flat angles P-C4'-P energy: -52.787 tors. eta vs tors. theta energy: -107.896 Dist. restrs. and SS energy: 23.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2790.433017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.433017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.917745 (E_RNA) where: Base-Base interactions energy: -1913.251 where: short stacking energy: -797.762 Base-Backbone interact. energy: -2.441 local terms energy: -877.225896 where: bonds (distance) C4'-P energy: -166.463 bonds (distance) P-C4' energy: -158.229 flat angles C4'-P-C4' energy: -183.409 flat angles P-C4'-P energy: -116.724 tors. eta vs tors. theta energy: -252.401 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2707.556373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.556373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.570291 (E_RNA) where: Base-Base interactions energy: -1862.709 where: short stacking energy: -779.474 Base-Backbone interact. energy: -2.837 local terms energy: -844.023832 where: bonds (distance) C4'-P energy: -167.243 bonds (distance) P-C4' energy: -147.375 flat angles C4'-P-C4' energy: -189.597 flat angles P-C4'-P energy: -105.547 tors. eta vs tors. theta energy: -234.262 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2640.438450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.438450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.337707 (E_RNA) where: Base-Base interactions energy: -1814.584 where: short stacking energy: -759.157 Base-Backbone interact. energy: -1.000 local terms energy: -829.753679 where: bonds (distance) C4'-P energy: -144.790 bonds (distance) P-C4' energy: -158.191 flat angles C4'-P-C4' energy: -179.756 flat angles P-C4'-P energy: -105.579 tors. eta vs tors. theta energy: -241.438 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2554.478473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.478473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.298719 (E_RNA) where: Base-Base interactions energy: -1767.218 where: short stacking energy: -723.033 Base-Backbone interact. energy: -3.248 local terms energy: -787.832729 where: bonds (distance) C4'-P energy: -136.285 bonds (distance) P-C4' energy: -150.997 flat angles C4'-P-C4' energy: -181.258 flat angles P-C4'-P energy: -102.969 tors. eta vs tors. theta energy: -216.324 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2403.505383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.505383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.295206 (E_RNA) where: Base-Base interactions energy: -1657.887 where: short stacking energy: -668.512 Base-Backbone interact. energy: -0.010 local terms energy: -755.397767 where: bonds (distance) C4'-P energy: -138.288 bonds (distance) P-C4' energy: -155.441 flat angles C4'-P-C4' energy: -165.778 flat angles P-C4'-P energy: -102.077 tors. eta vs tors. theta energy: -193.814 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -2284.584530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.584530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.781683 (E_RNA) where: Base-Base interactions energy: -1594.365 where: short stacking energy: -658.426 Base-Backbone interact. energy: 1.210 local terms energy: -697.626566 where: bonds (distance) C4'-P energy: -124.200 bonds (distance) P-C4' energy: -127.235 flat angles C4'-P-C4' energy: -155.772 flat angles P-C4'-P energy: -100.143 tors. eta vs tors. theta energy: -190.276 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -2151.230479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.230479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.446722 (E_RNA) where: Base-Base interactions energy: -1481.408 where: short stacking energy: -600.988 Base-Backbone interact. energy: -1.344 local terms energy: -673.694363 where: bonds (distance) C4'-P energy: -126.428 bonds (distance) P-C4' energy: -143.712 flat angles C4'-P-C4' energy: -138.526 flat angles P-C4'-P energy: -92.645 tors. eta vs tors. theta energy: -172.384 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: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -2033.726271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.726271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.635970 (E_RNA) where: Base-Base interactions energy: -1390.831 where: short stacking energy: -560.149 Base-Backbone interact. energy: -2.345 local terms energy: -643.460031 where: bonds (distance) C4'-P energy: -121.629 bonds (distance) P-C4' energy: -139.223 flat angles C4'-P-C4' energy: -153.989 flat angles P-C4'-P energy: -95.313 tors. eta vs tors. theta energy: -133.305 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1909.389268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.389268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.986314 (E_RNA) where: Base-Base interactions energy: -1303.282 where: short stacking energy: -550.104 Base-Backbone interact. energy: -2.495 local terms energy: -611.209066 where: bonds (distance) C4'-P energy: -124.907 bonds (distance) P-C4' energy: -129.117 flat angles C4'-P-C4' energy: -120.570 flat angles P-C4'-P energy: -90.703 tors. eta vs tors. theta energy: -145.912 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1707.402094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.402094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.382029 (E_RNA) where: Base-Base interactions energy: -1174.596 where: short stacking energy: -473.223 Base-Backbone interact. energy: 5.581 local terms energy: -557.366886 where: bonds (distance) C4'-P energy: -132.190 bonds (distance) P-C4' energy: -122.704 flat angles C4'-P-C4' energy: -113.222 flat angles P-C4'-P energy: -81.452 tors. eta vs tors. theta energy: -107.799 Dist. restrs. and SS energy: 18.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2766.553613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.553613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.453762 (E_RNA) where: Base-Base interactions energy: -1916.854 where: short stacking energy: -820.849 Base-Backbone interact. energy: -3.797 local terms energy: -847.802964 where: bonds (distance) C4'-P energy: -152.863 bonds (distance) P-C4' energy: -164.272 flat angles C4'-P-C4' energy: -179.107 flat angles P-C4'-P energy: -104.136 tors. eta vs tors. theta energy: -247.424 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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2750.784219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.784219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.325037 (E_RNA) where: Base-Base interactions energy: -1888.840 where: short stacking energy: -791.252 Base-Backbone interact. energy: 1.542 local terms energy: -866.026204 where: bonds (distance) C4'-P energy: -148.787 bonds (distance) P-C4' energy: -152.970 flat angles C4'-P-C4' energy: -178.531 flat angles P-C4'-P energy: -133.085 tors. eta vs tors. theta energy: -252.653 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2622.604888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.604888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.396478 (E_RNA) where: Base-Base interactions energy: -1809.424 where: short stacking energy: -733.213 Base-Backbone interact. energy: -3.008 local terms energy: -811.964641 where: bonds (distance) C4'-P energy: -140.522 bonds (distance) P-C4' energy: -145.653 flat angles C4'-P-C4' energy: -174.559 flat angles P-C4'-P energy: -129.001 tors. eta vs tors. theta energy: -222.230 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: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2534.053796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.053796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.644248 (E_RNA) where: Base-Base interactions energy: -1777.787 where: short stacking energy: -716.662 Base-Backbone interact. energy: -0.323 local terms energy: -757.533279 where: bonds (distance) C4'-P energy: -155.831 bonds (distance) P-C4' energy: -120.929 flat angles C4'-P-C4' energy: -157.226 flat angles P-C4'-P energy: -111.631 tors. eta vs tors. theta energy: -211.917 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: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2405.877807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.877807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.832053 (E_RNA) where: Base-Base interactions energy: -1661.420 where: short stacking energy: -670.543 Base-Backbone interact. energy: -0.266 local terms energy: -752.145478 where: bonds (distance) C4'-P energy: -125.312 bonds (distance) P-C4' energy: -143.996 flat angles C4'-P-C4' energy: -169.029 flat angles P-C4'-P energy: -111.462 tors. eta vs tors. theta energy: -202.346 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -2244.729008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.729008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.132548 (E_RNA) where: Base-Base interactions energy: -1552.989 where: short stacking energy: -655.177 Base-Backbone interact. energy: 0.746 local terms energy: -694.889267 where: bonds (distance) C4'-P energy: -131.512 bonds (distance) P-C4' energy: -137.236 flat angles C4'-P-C4' energy: -147.601 flat angles P-C4'-P energy: -97.294 tors. eta vs tors. theta energy: -181.247 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: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -2137.493890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.493890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.855379 (E_RNA) where: Base-Base interactions energy: -1463.109 where: short stacking energy: -597.549 Base-Backbone interact. energy: -1.287 local terms energy: -678.459714 where: bonds (distance) C4'-P energy: -141.589 bonds (distance) P-C4' energy: -149.832 flat angles C4'-P-C4' energy: -143.803 flat angles P-C4'-P energy: -86.238 tors. eta vs tors. theta energy: -156.998 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: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1988.826786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.826786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.397610 (E_RNA) where: Base-Base interactions energy: -1370.500 where: short stacking energy: -561.912 Base-Backbone interact. energy: -2.151 local terms energy: -626.746916 where: bonds (distance) C4'-P energy: -117.619 bonds (distance) P-C4' energy: -139.165 flat angles C4'-P-C4' energy: -133.996 flat angles P-C4'-P energy: -88.641 tors. eta vs tors. theta energy: -147.327 Dist. restrs. and SS energy: 10.571 (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: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1814.681689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.681689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.287698 (E_RNA) where: Base-Base interactions energy: -1247.816 where: short stacking energy: -514.241 Base-Backbone interact. energy: -2.889 local terms energy: -571.583118 where: bonds (distance) C4'-P energy: -114.262 bonds (distance) P-C4' energy: -126.121 flat angles C4'-P-C4' energy: -130.058 flat angles P-C4'-P energy: -65.818 tors. eta vs tors. theta energy: -135.324 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1728.146547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.146547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.706611 (E_RNA) where: Base-Base interactions energy: -1198.852 where: short stacking energy: -487.876 Base-Backbone interact. energy: -0.824 local terms energy: -545.030336 where: bonds (distance) C4'-P energy: -107.708 bonds (distance) P-C4' energy: -110.827 flat angles C4'-P-C4' energy: -129.265 flat angles P-C4'-P energy: -92.361 tors. eta vs tors. theta energy: -104.868 Dist. restrs. and SS energy: 16.560 (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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2789.624736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.624736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.299451 (E_RNA) where: Base-Base interactions energy: -1925.036 where: short stacking energy: -818.685 Base-Backbone interact. energy: -4.678 local terms energy: -862.585505 where: bonds (distance) C4'-P energy: -133.100 bonds (distance) P-C4' energy: -163.784 flat angles C4'-P-C4' energy: -188.871 flat angles P-C4'-P energy: -124.903 tors. eta vs tors. theta energy: -251.927 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: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2735.783566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.783566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.945223 (E_RNA) where: Base-Base interactions energy: -1882.081 where: short stacking energy: -823.954 Base-Backbone interact. energy: 1.358 local terms energy: -856.221760 where: bonds (distance) C4'-P energy: -159.204 bonds (distance) P-C4' energy: -151.976 flat angles C4'-P-C4' energy: -181.792 flat angles P-C4'-P energy: -117.288 tors. eta vs tors. theta energy: -245.962 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2627.662416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.662416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.259685 (E_RNA) where: Base-Base interactions energy: -1855.520 where: short stacking energy: -739.500 Base-Backbone interact. energy: 0.345 local terms energy: -775.084185 where: bonds (distance) C4'-P energy: -133.875 bonds (distance) P-C4' energy: -128.884 flat angles C4'-P-C4' energy: -172.069 flat angles P-C4'-P energy: -102.041 tors. eta vs tors. theta energy: -238.216 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: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2515.095060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.095060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.304668 (E_RNA) where: Base-Base interactions energy: -1763.143 where: short stacking energy: -678.365 Base-Backbone interact. energy: -0.477 local terms energy: -756.684299 where: bonds (distance) C4'-P energy: -142.616 bonds (distance) P-C4' energy: -147.289 flat angles C4'-P-C4' energy: -174.638 flat angles P-C4'-P energy: -97.133 tors. eta vs tors. theta energy: -195.008 Dist. restrs. and SS energy: 5.210 (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: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2430.280164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.280164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.251954 (E_RNA) where: Base-Base interactions energy: -1711.388 where: short stacking energy: -676.680 Base-Backbone interact. energy: -2.562 local terms energy: -723.301969 where: bonds (distance) C4'-P energy: -127.290 bonds (distance) P-C4' energy: -152.667 flat angles C4'-P-C4' energy: -148.276 flat angles P-C4'-P energy: -99.806 tors. eta vs tors. theta energy: -195.263 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -2244.553249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.553249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.496534 (E_RNA) where: Base-Base interactions energy: -1536.232 where: short stacking energy: -610.041 Base-Backbone interact. energy: -1.542 local terms energy: -709.722760 where: bonds (distance) C4'-P energy: -131.848 bonds (distance) P-C4' energy: -151.543 flat angles C4'-P-C4' energy: -150.361 flat angles P-C4'-P energy: -86.839 tors. eta vs tors. theta energy: -189.132 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -2142.353014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.353014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.464111 (E_RNA) where: Base-Base interactions energy: -1487.160 where: short stacking energy: -589.357 Base-Backbone interact. energy: 1.945 local terms energy: -662.248650 where: bonds (distance) C4'-P energy: -127.079 bonds (distance) P-C4' energy: -121.300 flat angles C4'-P-C4' energy: -143.637 flat angles P-C4'-P energy: -96.241 tors. eta vs tors. theta energy: -173.991 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -2039.414849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.414849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.738868 (E_RNA) where: Base-Base interactions energy: -1409.317 where: short stacking energy: -553.983 Base-Backbone interact. energy: 0.158 local terms energy: -635.579663 where: bonds (distance) C4'-P energy: -116.279 bonds (distance) P-C4' energy: -151.160 flat angles C4'-P-C4' energy: -137.971 flat angles P-C4'-P energy: -96.795 tors. eta vs tors. theta energy: -133.374 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: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1741.084462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.084462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.197495 (E_RNA) where: Base-Base interactions energy: -1234.604 where: short stacking energy: -519.783 Base-Backbone interact. energy: -1.962 local terms energy: -524.631109 where: bonds (distance) C4'-P energy: -101.997 bonds (distance) P-C4' energy: -125.828 flat angles C4'-P-C4' energy: -113.761 flat angles P-C4'-P energy: -74.190 tors. eta vs tors. theta energy: -108.855 Dist. restrs. and SS energy: 20.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1753.948297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.948297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.238220 (E_RNA) where: Base-Base interactions energy: -1225.301 where: short stacking energy: -479.085 Base-Backbone interact. energy: 4.928 local terms energy: -540.865061 where: bonds (distance) C4'-P energy: -102.321 bonds (distance) P-C4' energy: -133.900 flat angles C4'-P-C4' energy: -105.304 flat angles P-C4'-P energy: -87.235 tors. eta vs tors. theta energy: -112.106 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2761.325532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.325532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.123847 (E_RNA) where: Base-Base interactions energy: -1937.995 where: short stacking energy: -840.980 Base-Backbone interact. energy: -0.175 local terms energy: -824.954109 where: bonds (distance) C4'-P energy: -149.090 bonds (distance) P-C4' energy: -157.261 flat angles C4'-P-C4' energy: -172.561 flat angles P-C4'-P energy: -104.210 tors. eta vs tors. theta energy: -241.831 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: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2654.789192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.789192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.391767 (E_RNA) where: Base-Base interactions energy: -1820.767 where: short stacking energy: -712.190 Base-Backbone interact. energy: -6.817 local terms energy: -828.808598 where: bonds (distance) C4'-P energy: -161.499 bonds (distance) P-C4' energy: -154.370 flat angles C4'-P-C4' energy: -171.247 flat angles P-C4'-P energy: -125.774 tors. eta vs tors. theta energy: -215.918 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2685.716680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.716680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.911975 (E_RNA) where: Base-Base interactions energy: -1839.202 where: short stacking energy: -803.659 Base-Backbone interact. energy: -1.590 local terms energy: -848.120118 where: bonds (distance) C4'-P energy: -144.880 bonds (distance) P-C4' energy: -153.302 flat angles C4'-P-C4' energy: -180.080 flat angles P-C4'-P energy: -124.427 tors. eta vs tors. theta energy: -245.431 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: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2523.784152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.784152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.737028 (E_RNA) where: Base-Base interactions energy: -1775.555 where: short stacking energy: -718.635 Base-Backbone interact. energy: -6.925 local terms energy: -744.257279 where: bonds (distance) C4'-P energy: -119.101 bonds (distance) P-C4' energy: -145.381 flat angles C4'-P-C4' energy: -156.679 flat angles P-C4'-P energy: -126.040 tors. eta vs tors. theta energy: -197.056 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2437.664774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.664774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.446596 (E_RNA) where: Base-Base interactions energy: -1700.047 where: short stacking energy: -683.719 Base-Backbone interact. energy: 1.735 local terms energy: -749.134081 where: bonds (distance) C4'-P energy: -142.957 bonds (distance) P-C4' energy: -147.773 flat angles C4'-P-C4' energy: -161.615 flat angles P-C4'-P energy: -95.275 tors. eta vs tors. theta energy: -201.514 Dist. restrs. and SS energy: 9.782 (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: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -2254.926574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.926574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.886847 (E_RNA) where: Base-Base interactions energy: -1544.881 where: short stacking energy: -629.157 Base-Backbone interact. energy: 1.499 local terms energy: -716.504769 where: bonds (distance) C4'-P energy: -115.241 bonds (distance) P-C4' energy: -145.213 flat angles C4'-P-C4' energy: -154.365 flat angles P-C4'-P energy: -105.350 tors. eta vs tors. theta energy: -196.336 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -2117.352895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.352895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.865671 (E_RNA) where: Base-Base interactions energy: -1446.989 where: short stacking energy: -574.726 Base-Backbone interact. energy: 2.540 local terms energy: -678.416152 where: bonds (distance) C4'-P energy: -122.257 bonds (distance) P-C4' energy: -151.607 flat angles C4'-P-C4' energy: -146.084 flat angles P-C4'-P energy: -97.024 tors. eta vs tors. theta energy: -161.445 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -2029.153726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.153726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.003257 (E_RNA) where: Base-Base interactions energy: -1370.517 where: short stacking energy: -569.047 Base-Backbone interact. energy: -0.376 local terms energy: -663.109957 where: bonds (distance) C4'-P energy: -127.865 bonds (distance) P-C4' energy: -134.518 flat angles C4'-P-C4' energy: -146.834 flat angles P-C4'-P energy: -99.057 tors. eta vs tors. theta energy: -154.836 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1746.440034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.440034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.381464 (E_RNA) where: Base-Base interactions energy: -1183.206 where: short stacking energy: -485.029 Base-Backbone interact. energy: -2.203 local terms energy: -575.972240 where: bonds (distance) C4'-P energy: -131.368 bonds (distance) P-C4' energy: -135.085 flat angles C4'-P-C4' energy: -121.050 flat angles P-C4'-P energy: -57.945 tors. eta vs tors. theta energy: -130.524 Dist. restrs. and SS energy: 14.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1787.355358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.355358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.655909 (E_RNA) where: Base-Base interactions energy: -1235.254 where: short stacking energy: -510.846 Base-Backbone interact. energy: -2.099 local terms energy: -567.302791 where: bonds (distance) C4'-P energy: -103.519 bonds (distance) P-C4' energy: -126.875 flat angles C4'-P-C4' energy: -132.079 flat angles P-C4'-P energy: -71.642 tors. eta vs tors. theta energy: -133.188 Dist. restrs. and SS energy: 17.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2779.502811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.502811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.037021 (E_RNA) where: Base-Base interactions energy: -1936.380 where: short stacking energy: -772.318 Base-Backbone interact. energy: -3.582 local terms energy: -842.075163 where: bonds (distance) C4'-P energy: -156.659 bonds (distance) P-C4' energy: -152.905 flat angles C4'-P-C4' energy: -184.630 flat angles P-C4'-P energy: -114.769 tors. eta vs tors. theta energy: -233.112 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2720.993907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.993907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.586065 (E_RNA) where: Base-Base interactions energy: -1884.721 where: short stacking energy: -788.356 Base-Backbone interact. energy: -3.766 local terms energy: -834.099459 where: bonds (distance) C4'-P energy: -135.071 bonds (distance) P-C4' energy: -150.508 flat angles C4'-P-C4' energy: -185.568 flat angles P-C4'-P energy: -130.694 tors. eta vs tors. theta energy: -232.258 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: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2634.551090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.551090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.331297 (E_RNA) where: Base-Base interactions energy: -1780.010 where: short stacking energy: -788.497 Base-Backbone interact. energy: -2.212 local terms energy: -855.109909 where: bonds (distance) C4'-P energy: -150.955 bonds (distance) P-C4' energy: -152.796 flat angles C4'-P-C4' energy: -183.003 flat angles P-C4'-P energy: -127.138 tors. eta vs tors. theta energy: -241.217 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: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2521.601515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.601515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.859232 (E_RNA) where: Base-Base interactions energy: -1768.233 where: short stacking energy: -718.746 Base-Backbone interact. energy: 5.578 local terms energy: -761.204288 where: bonds (distance) C4'-P energy: -142.389 bonds (distance) P-C4' energy: -150.603 flat angles C4'-P-C4' energy: -160.207 flat angles P-C4'-P energy: -97.134 tors. eta vs tors. theta energy: -210.871 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2378.768850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.768850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.133297 (E_RNA) where: Base-Base interactions energy: -1678.062 where: short stacking energy: -667.573 Base-Backbone interact. energy: 3.438 local terms energy: -712.508657 where: bonds (distance) C4'-P energy: -140.158 bonds (distance) P-C4' energy: -136.903 flat angles C4'-P-C4' energy: -160.961 flat angles P-C4'-P energy: -89.144 tors. eta vs tors. theta energy: -185.343 Dist. restrs. and SS energy: 8.364 (S_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: 464 Temperature: 1.150000 Total energy: -2283.628658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.628658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.753973 (E_RNA) where: Base-Base interactions energy: -1594.757 where: short stacking energy: -651.166 Base-Backbone interact. energy: -6.727 local terms energy: -684.270000 where: bonds (distance) C4'-P energy: -121.195 bonds (distance) P-C4' energy: -127.657 flat angles C4'-P-C4' energy: -147.645 flat angles P-C4'-P energy: -108.453 tors. eta vs tors. theta energy: -179.320 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: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -2097.075343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.075343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.609267 (E_RNA) where: Base-Base interactions energy: -1452.828 where: short stacking energy: -590.216 Base-Backbone interact. energy: -0.860 local terms energy: -652.921376 where: bonds (distance) C4'-P energy: -136.964 bonds (distance) P-C4' energy: -132.506 flat angles C4'-P-C4' energy: -141.695 flat angles P-C4'-P energy: -91.974 tors. eta vs tors. theta energy: -149.783 Dist. restrs. and SS energy: 9.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -2027.794794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.794794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.655729 (E_RNA) where: Base-Base interactions energy: -1398.766 where: short stacking energy: -588.449 Base-Backbone interact. energy: -1.547 local terms energy: -630.342988 where: bonds (distance) C4'-P energy: -103.589 bonds (distance) P-C4' energy: -121.706 flat angles C4'-P-C4' energy: -145.139 flat angles P-C4'-P energy: -88.616 tors. eta vs tors. theta energy: -171.292 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1736.329928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.329928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.376861 (E_RNA) where: Base-Base interactions energy: -1167.674 where: short stacking energy: -458.353 Base-Backbone interact. energy: 11.983 local terms energy: -595.686202 where: bonds (distance) C4'-P energy: -139.856 bonds (distance) P-C4' energy: -119.629 flat angles C4'-P-C4' energy: -126.907 flat angles P-C4'-P energy: -92.256 tors. eta vs tors. theta energy: -117.039 Dist. restrs. and SS energy: 15.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1837.927476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.927476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.142709 (E_RNA) where: Base-Base interactions energy: -1289.807 where: short stacking energy: -513.522 Base-Backbone interact. energy: -0.293 local terms energy: -558.043125 where: bonds (distance) C4'-P energy: -119.096 bonds (distance) P-C4' energy: -108.179 flat angles C4'-P-C4' energy: -120.048 flat angles P-C4'-P energy: -86.111 tors. eta vs tors. theta energy: -124.610 Dist. restrs. and SS energy: 10.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2819.812129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.812129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.228666 (E_RNA) where: Base-Base interactions energy: -1950.501 where: short stacking energy: -796.973 Base-Backbone interact. energy: -7.272 local terms energy: -864.455424 where: bonds (distance) C4'-P energy: -158.670 bonds (distance) P-C4' energy: -150.842 flat angles C4'-P-C4' energy: -189.504 flat angles P-C4'-P energy: -128.995 tors. eta vs tors. theta energy: -236.444 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: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2723.181789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.181789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.391911 (E_RNA) where: Base-Base interactions energy: -1879.615 where: short stacking energy: -775.608 Base-Backbone interact. energy: -3.478 local terms energy: -842.299084 where: bonds (distance) C4'-P energy: -148.036 bonds (distance) P-C4' energy: -149.255 flat angles C4'-P-C4' energy: -186.793 flat angles P-C4'-P energy: -124.049 tors. eta vs tors. theta energy: -234.167 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2682.773624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.773624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.469277 (E_RNA) where: Base-Base interactions energy: -1855.889 where: short stacking energy: -797.296 Base-Backbone interact. energy: -0.471 local terms energy: -828.109017 where: bonds (distance) C4'-P energy: -144.111 bonds (distance) P-C4' energy: -159.835 flat angles C4'-P-C4' energy: -167.590 flat angles P-C4'-P energy: -109.001 tors. eta vs tors. theta energy: -247.573 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: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2539.805058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.805058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.801059 (E_RNA) where: Base-Base interactions energy: -1774.537 where: short stacking energy: -731.748 Base-Backbone interact. energy: -0.077 local terms energy: -770.187395 where: bonds (distance) C4'-P energy: -151.669 bonds (distance) P-C4' energy: -145.899 flat angles C4'-P-C4' energy: -152.791 flat angles P-C4'-P energy: -112.656 tors. eta vs tors. theta energy: -207.173 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2342.634871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.634871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.990689 (E_RNA) where: Base-Base interactions energy: -1607.856 where: short stacking energy: -658.389 Base-Backbone interact. energy: -0.104 local terms energy: -745.030828 where: bonds (distance) C4'-P energy: -153.453 bonds (distance) P-C4' energy: -127.472 flat angles C4'-P-C4' energy: -170.903 flat angles P-C4'-P energy: -109.518 tors. eta vs tors. theta energy: -183.683 Dist. restrs. and SS energy: 10.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -2289.085252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.085252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.638845 (E_RNA) where: Base-Base interactions energy: -1550.820 where: short stacking energy: -643.911 Base-Backbone interact. energy: -1.624 local terms energy: -741.194204 where: bonds (distance) C4'-P energy: -158.396 bonds (distance) P-C4' energy: -127.838 flat angles C4'-P-C4' energy: -170.330 flat angles P-C4'-P energy: -99.243 tors. eta vs tors. theta energy: -185.386 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -2098.861401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.861401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.265543 (E_RNA) where: Base-Base interactions energy: -1427.256 where: short stacking energy: -580.045 Base-Backbone interact. energy: -2.751 local terms energy: -675.258275 where: bonds (distance) C4'-P energy: -141.655 bonds (distance) P-C4' energy: -122.047 flat angles C4'-P-C4' energy: -147.487 flat angles P-C4'-P energy: -100.885 tors. eta vs tors. theta energy: -163.185 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -2026.708811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.708811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.120502 (E_RNA) where: Base-Base interactions energy: -1407.425 where: short stacking energy: -564.609 Base-Backbone interact. energy: 1.681 local terms energy: -628.376771 where: bonds (distance) C4'-P energy: -121.313 bonds (distance) P-C4' energy: -129.428 flat angles C4'-P-C4' energy: -141.186 flat angles P-C4'-P energy: -95.132 tors. eta vs tors. theta energy: -141.317 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1721.534800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.534800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.521384 (E_RNA) where: Base-Base interactions energy: -1158.726 where: short stacking energy: -464.692 Base-Backbone interact. energy: -0.496 local terms energy: -589.298818 where: bonds (distance) C4'-P energy: -122.928 bonds (distance) P-C4' energy: -135.669 flat angles C4'-P-C4' energy: -132.889 flat angles P-C4'-P energy: -80.834 tors. eta vs tors. theta energy: -116.979 Dist. restrs. and SS energy: 26.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1775.096875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.096875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.865817 (E_RNA) where: Base-Base interactions energy: -1196.451 where: short stacking energy: -473.769 Base-Backbone interact. energy: 0.633 local terms energy: -591.047799 where: bonds (distance) C4'-P energy: -120.673 bonds (distance) P-C4' energy: -142.168 flat angles C4'-P-C4' energy: -131.028 flat angles P-C4'-P energy: -75.640 tors. eta vs tors. theta energy: -121.539 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2803.855814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.855814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.742806 (E_RNA) where: Base-Base interactions energy: -1958.735 where: short stacking energy: -776.814 Base-Backbone interact. energy: -5.266 local terms energy: -840.741511 where: bonds (distance) C4'-P energy: -150.061 bonds (distance) P-C4' energy: -148.759 flat angles C4'-P-C4' energy: -186.832 flat angles P-C4'-P energy: -117.956 tors. eta vs tors. theta energy: -237.133 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: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2706.490388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.490388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.499432 (E_RNA) where: Base-Base interactions energy: -1880.825 where: short stacking energy: -787.503 Base-Backbone interact. energy: 8.930 local terms energy: -836.604643 where: bonds (distance) C4'-P energy: -151.038 bonds (distance) P-C4' energy: -151.312 flat angles C4'-P-C4' energy: -171.889 flat angles P-C4'-P energy: -123.403 tors. eta vs tors. theta energy: -238.964 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: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2665.037317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.037317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.169513 (E_RNA) where: Base-Base interactions energy: -1813.060 where: short stacking energy: -792.497 Base-Backbone interact. energy: -0.184 local terms energy: -853.925924 where: bonds (distance) C4'-P energy: -147.766 bonds (distance) P-C4' energy: -169.446 flat angles C4'-P-C4' energy: -164.005 flat angles P-C4'-P energy: -126.176 tors. eta vs tors. theta energy: -246.533 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2532.680785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.680785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.390587 (E_RNA) where: Base-Base interactions energy: -1750.241 where: short stacking energy: -700.004 Base-Backbone interact. energy: -1.281 local terms energy: -784.868378 where: bonds (distance) C4'-P energy: -154.823 bonds (distance) P-C4' energy: -129.600 flat angles C4'-P-C4' energy: -178.258 flat angles P-C4'-P energy: -110.182 tors. eta vs tors. theta energy: -212.005 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: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2360.560561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.560561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.168829 (E_RNA) where: Base-Base interactions energy: -1666.978 where: short stacking energy: -698.347 Base-Backbone interact. energy: -3.430 local terms energy: -698.761379 where: bonds (distance) C4'-P energy: -116.468 bonds (distance) P-C4' energy: -126.552 flat angles C4'-P-C4' energy: -161.241 flat angles P-C4'-P energy: -94.607 tors. eta vs tors. theta energy: -199.894 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -2238.651726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.651726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.668943 (E_RNA) where: Base-Base interactions energy: -1513.984 where: short stacking energy: -627.095 Base-Backbone interact. energy: -1.927 local terms energy: -725.757405 where: bonds (distance) C4'-P energy: -143.808 bonds (distance) P-C4' energy: -127.620 flat angles C4'-P-C4' energy: -154.329 flat angles P-C4'-P energy: -104.976 tors. eta vs tors. theta energy: -195.025 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: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -2086.780509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.780509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.439506 (E_RNA) where: Base-Base interactions energy: -1424.944 where: short stacking energy: -571.994 Base-Backbone interact. energy: -2.450 local terms energy: -665.045092 where: bonds (distance) C4'-P energy: -124.204 bonds (distance) P-C4' energy: -132.005 flat angles C4'-P-C4' energy: -150.432 flat angles P-C4'-P energy: -98.810 tors. eta vs tors. theta energy: -159.594 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -2022.522566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.522566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.226695 (E_RNA) where: Base-Base interactions energy: -1391.070 where: short stacking energy: -558.518 Base-Backbone interact. energy: -1.804 local terms energy: -633.352842 where: bonds (distance) C4'-P energy: -121.112 bonds (distance) P-C4' energy: -137.647 flat angles C4'-P-C4' energy: -132.327 flat angles P-C4'-P energy: -88.149 tors. eta vs tors. theta energy: -154.118 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: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1705.550966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.550966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.829880 (E_RNA) where: Base-Base interactions energy: -1181.835 where: short stacking energy: -468.711 Base-Backbone interact. energy: -2.212 local terms energy: -534.782296 where: bonds (distance) C4'-P energy: -110.621 bonds (distance) P-C4' energy: -117.973 flat angles C4'-P-C4' energy: -123.944 flat angles P-C4'-P energy: -68.632 tors. eta vs tors. theta energy: -113.612 Dist. restrs. and SS energy: 13.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1742.614917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.614917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.854774 (E_RNA) where: Base-Base interactions energy: -1181.346 where: short stacking energy: -508.513 Base-Backbone interact. energy: 1.737 local terms energy: -586.246295 where: bonds (distance) C4'-P energy: -128.723 bonds (distance) P-C4' energy: -117.531 flat angles C4'-P-C4' energy: -142.439 flat angles P-C4'-P energy: -73.565 tors. eta vs tors. theta energy: -123.989 Dist. restrs. and SS energy: 23.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2806.731661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.731661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.367878 (E_RNA) where: Base-Base interactions energy: -1958.542 where: short stacking energy: -782.193 Base-Backbone interact. energy: -1.408 local terms energy: -849.417522 where: bonds (distance) C4'-P energy: -158.613 bonds (distance) P-C4' energy: -162.101 flat angles C4'-P-C4' energy: -178.930 flat angles P-C4'-P energy: -111.906 tors. eta vs tors. theta energy: -237.867 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: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2713.262679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.262679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.969033 (E_RNA) where: Base-Base interactions energy: -1878.654 where: short stacking energy: -794.569 Base-Backbone interact. energy: 3.757 local terms energy: -840.072632 where: bonds (distance) C4'-P energy: -146.218 bonds (distance) P-C4' energy: -164.218 flat angles C4'-P-C4' energy: -174.036 flat angles P-C4'-P energy: -113.278 tors. eta vs tors. theta energy: -242.322 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: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2639.710270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.710270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.114927 (E_RNA) where: Base-Base interactions energy: -1813.036 where: short stacking energy: -775.458 Base-Backbone interact. energy: 0.325 local terms energy: -831.404104 where: bonds (distance) C4'-P energy: -126.727 bonds (distance) P-C4' energy: -170.013 flat angles C4'-P-C4' energy: -171.592 flat angles P-C4'-P energy: -116.489 tors. eta vs tors. theta energy: -246.583 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2535.142755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.142755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.710575 (E_RNA) where: Base-Base interactions energy: -1781.556 where: short stacking energy: -706.940 Base-Backbone interact. energy: -4.170 local terms energy: -751.984481 where: bonds (distance) C4'-P energy: -122.764 bonds (distance) P-C4' energy: -162.481 flat angles C4'-P-C4' energy: -164.101 flat angles P-C4'-P energy: -103.248 tors. eta vs tors. theta energy: -199.392 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: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2369.807595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.807595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.826352 (E_RNA) where: Base-Base interactions energy: -1641.164 where: short stacking energy: -653.939 Base-Backbone interact. energy: -0.844 local terms energy: -737.819040 where: bonds (distance) C4'-P energy: -141.771 bonds (distance) P-C4' energy: -136.257 flat angles C4'-P-C4' energy: -155.697 flat angles P-C4'-P energy: -98.697 tors. eta vs tors. theta energy: -205.398 Dist. restrs. and SS energy: 10.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -2258.536629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.536629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.636291 (E_RNA) where: Base-Base interactions energy: -1560.936 where: short stacking energy: -649.914 Base-Backbone interact. energy: -0.032 local terms energy: -700.668477 where: bonds (distance) C4'-P energy: -110.239 bonds (distance) P-C4' energy: -118.086 flat angles C4'-P-C4' energy: -165.046 flat angles P-C4'-P energy: -110.533 tors. eta vs tors. theta energy: -196.765 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -2213.750092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.750092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.995205 (E_RNA) where: Base-Base interactions energy: -1536.599 where: short stacking energy: -634.845 Base-Backbone interact. energy: -0.471 local terms energy: -682.924748 where: bonds (distance) C4'-P energy: -126.318 bonds (distance) P-C4' energy: -125.543 flat angles C4'-P-C4' energy: -158.646 flat angles P-C4'-P energy: -94.295 tors. eta vs tors. theta energy: -178.123 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1988.246860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.246860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.718751 (E_RNA) where: Base-Base interactions energy: -1411.402 where: short stacking energy: -579.283 Base-Backbone interact. energy: -1.312 local terms energy: -581.005042 where: bonds (distance) C4'-P energy: -106.794 bonds (distance) P-C4' energy: -116.895 flat angles C4'-P-C4' energy: -145.291 flat angles P-C4'-P energy: -68.290 tors. eta vs tors. theta energy: -143.734 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1762.735149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.735149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.065944 (E_RNA) where: Base-Base interactions energy: -1181.655 where: short stacking energy: -450.544 Base-Backbone interact. energy: -0.478 local terms energy: -590.933211 where: bonds (distance) C4'-P energy: -131.946 bonds (distance) P-C4' energy: -106.550 flat angles C4'-P-C4' energy: -144.961 flat angles P-C4'-P energy: -85.908 tors. eta vs tors. theta energy: -121.569 Dist. restrs. and SS energy: 10.331 (S_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: 467 Temperature: 1.350000 Total energy: -1776.056833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.056833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.537357 (E_RNA) where: Base-Base interactions energy: -1221.805 where: short stacking energy: -478.993 Base-Backbone interact. energy: -1.996 local terms energy: -568.735755 where: bonds (distance) C4'-P energy: -118.593 bonds (distance) P-C4' energy: -103.703 flat angles C4'-P-C4' energy: -133.543 flat angles P-C4'-P energy: -83.837 tors. eta vs tors. theta energy: -129.060 Dist. restrs. and SS energy: 16.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2832.229113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.229113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.601213 (E_RNA) where: Base-Base interactions energy: -1977.440 where: short stacking energy: -808.527 Base-Backbone interact. energy: -0.337 local terms energy: -855.824337 where: bonds (distance) C4'-P energy: -161.052 bonds (distance) P-C4' energy: -143.907 flat angles C4'-P-C4' energy: -168.624 flat angles P-C4'-P energy: -138.210 tors. eta vs tors. theta energy: -244.031 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: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2701.808619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.808619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.246383 (E_RNA) where: Base-Base interactions energy: -1896.722 where: short stacking energy: -789.844 Base-Backbone interact. energy: 1.738 local terms energy: -808.261549 where: bonds (distance) C4'-P energy: -135.627 bonds (distance) P-C4' energy: -148.694 flat angles C4'-P-C4' energy: -178.699 flat angles P-C4'-P energy: -108.649 tors. eta vs tors. theta energy: -236.593 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: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2650.052038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.052038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.385750 (E_RNA) where: Base-Base interactions energy: -1833.835 where: short stacking energy: -785.352 Base-Backbone interact. energy: 0.100 local terms energy: -818.650515 where: bonds (distance) C4'-P energy: -147.414 bonds (distance) P-C4' energy: -138.629 flat angles C4'-P-C4' energy: -172.456 flat angles P-C4'-P energy: -114.773 tors. eta vs tors. theta energy: -245.378 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: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2563.913205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.913205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.924209 (E_RNA) where: Base-Base interactions energy: -1753.383 where: short stacking energy: -701.698 Base-Backbone interact. energy: -3.136 local terms energy: -809.405703 where: bonds (distance) C4'-P energy: -158.076 bonds (distance) P-C4' energy: -145.897 flat angles C4'-P-C4' energy: -177.678 flat angles P-C4'-P energy: -115.871 tors. eta vs tors. theta energy: -211.884 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: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2352.887037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.887037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.720619 (E_RNA) where: Base-Base interactions energy: -1626.025 where: short stacking energy: -693.216 Base-Backbone interact. energy: -1.258 local terms energy: -730.437341 where: bonds (distance) C4'-P energy: -140.606 bonds (distance) P-C4' energy: -125.927 flat angles C4'-P-C4' energy: -160.754 flat angles P-C4'-P energy: -106.903 tors. eta vs tors. theta energy: -196.247 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2337.389397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.389397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.579998 (E_RNA) where: Base-Base interactions energy: -1616.095 where: short stacking energy: -653.854 Base-Backbone interact. energy: -3.562 local terms energy: -729.923092 where: bonds (distance) C4'-P energy: -133.396 bonds (distance) P-C4' energy: -148.424 flat angles C4'-P-C4' energy: -152.847 flat angles P-C4'-P energy: -109.516 tors. eta vs tors. theta energy: -185.740 Dist. restrs. and SS energy: 12.191 (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: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -2100.581574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.581574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.319504 (E_RNA) where: Base-Base interactions energy: -1427.987 where: short stacking energy: -580.309 Base-Backbone interact. energy: -2.598 local terms energy: -676.735141 where: bonds (distance) C4'-P energy: -132.563 bonds (distance) P-C4' energy: -133.632 flat angles C4'-P-C4' energy: -149.582 flat angles P-C4'-P energy: -97.492 tors. eta vs tors. theta energy: -163.466 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1938.907185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.907185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.109479 (E_RNA) where: Base-Base interactions energy: -1342.939 where: short stacking energy: -547.579 Base-Backbone interact. energy: -0.335 local terms energy: -599.835364 where: bonds (distance) C4'-P energy: -130.636 bonds (distance) P-C4' energy: -138.914 flat angles C4'-P-C4' energy: -123.252 flat angles P-C4'-P energy: -84.924 tors. eta vs tors. theta energy: -122.109 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1757.315456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.315456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.951802 (E_RNA) where: Base-Base interactions energy: -1178.337 where: short stacking energy: -459.065 Base-Backbone interact. energy: 1.684 local terms energy: -606.298044 where: bonds (distance) C4'-P energy: -146.252 bonds (distance) P-C4' energy: -123.298 flat angles C4'-P-C4' energy: -129.844 flat angles P-C4'-P energy: -81.041 tors. eta vs tors. theta energy: -125.862 Dist. restrs. and SS energy: 25.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1782.905870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.905870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.304675 (E_RNA) where: Base-Base interactions energy: -1216.559 where: short stacking energy: -495.849 Base-Backbone interact. energy: -3.847 local terms energy: -572.899318 where: bonds (distance) C4'-P energy: -126.319 bonds (distance) P-C4' energy: -121.359 flat angles C4'-P-C4' energy: -130.979 flat angles P-C4'-P energy: -67.248 tors. eta vs tors. theta energy: -126.994 Dist. restrs. and SS energy: 10.399 (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: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2811.679650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.679650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.817917 (E_RNA) where: Base-Base interactions energy: -1952.646 where: short stacking energy: -803.906 Base-Backbone interact. energy: -0.060 local terms energy: -862.112461 where: bonds (distance) C4'-P energy: -162.661 bonds (distance) P-C4' energy: -156.791 flat angles C4'-P-C4' energy: -175.680 flat angles P-C4'-P energy: -124.097 tors. eta vs tors. theta energy: -242.882 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2702.022514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.022514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.829195 (E_RNA) where: Base-Base interactions energy: -1846.666 where: short stacking energy: -796.567 Base-Backbone interact. energy: -3.260 local terms energy: -853.903143 where: bonds (distance) C4'-P energy: -158.576 bonds (distance) P-C4' energy: -164.672 flat angles C4'-P-C4' energy: -171.833 flat angles P-C4'-P energy: -123.209 tors. eta vs tors. theta energy: -235.613 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2650.706778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.706778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.809660 (E_RNA) where: Base-Base interactions energy: -1817.488 where: short stacking energy: -778.688 Base-Backbone interact. energy: -3.427 local terms energy: -832.894412 where: bonds (distance) C4'-P energy: -153.214 bonds (distance) P-C4' energy: -154.304 flat angles C4'-P-C4' energy: -166.712 flat angles P-C4'-P energy: -120.348 tors. eta vs tors. theta energy: -238.317 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2543.424236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.424236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.298095 (E_RNA) where: Base-Base interactions energy: -1771.201 where: short stacking energy: -704.556 Base-Backbone interact. energy: 0.638 local terms energy: -776.734198 where: bonds (distance) C4'-P energy: -142.374 bonds (distance) P-C4' energy: -156.671 flat angles C4'-P-C4' energy: -158.396 flat angles P-C4'-P energy: -110.113 tors. eta vs tors. theta energy: -209.181 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2310.180632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.180632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.132025 (E_RNA) where: Base-Base interactions energy: -1593.334 where: short stacking energy: -671.144 Base-Backbone interact. energy: -0.129 local terms energy: -719.669033 where: bonds (distance) C4'-P energy: -135.546 bonds (distance) P-C4' energy: -125.570 flat angles C4'-P-C4' energy: -158.610 flat angles P-C4'-P energy: -102.841 tors. eta vs tors. theta energy: -197.102 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: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -2294.023049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.023049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.924676 (E_RNA) where: Base-Base interactions energy: -1594.287 where: short stacking energy: -618.346 Base-Backbone interact. energy: 1.309 local terms energy: -711.947241 where: bonds (distance) C4'-P energy: -114.277 bonds (distance) P-C4' energy: -151.502 flat angles C4'-P-C4' energy: -160.880 flat angles P-C4'-P energy: -105.206 tors. eta vs tors. theta energy: -180.082 Dist. restrs. and SS energy: 10.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -2092.662845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.662845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.791227 (E_RNA) where: Base-Base interactions energy: -1444.610 where: short stacking energy: -597.656 Base-Backbone interact. energy: 6.155 local terms energy: -659.336020 where: bonds (distance) C4'-P energy: -109.824 bonds (distance) P-C4' energy: -136.134 flat angles C4'-P-C4' energy: -151.607 flat angles P-C4'-P energy: -100.474 tors. eta vs tors. theta energy: -161.297 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -2049.632105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.632105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.382126 (E_RNA) where: Base-Base interactions energy: -1409.915 where: short stacking energy: -581.737 Base-Backbone interact. energy: -0.802 local terms energy: -642.664547 where: bonds (distance) C4'-P energy: -143.245 bonds (distance) P-C4' energy: -117.693 flat angles C4'-P-C4' energy: -135.754 flat angles P-C4'-P energy: -94.266 tors. eta vs tors. theta energy: -151.708 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: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1743.615807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.615807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.842035 (E_RNA) where: Base-Base interactions energy: -1201.809 where: short stacking energy: -481.329 Base-Backbone interact. energy: 5.289 local terms energy: -560.322223 where: bonds (distance) C4'-P energy: -118.615 bonds (distance) P-C4' energy: -128.118 flat angles C4'-P-C4' energy: -139.387 flat angles P-C4'-P energy: -60.582 tors. eta vs tors. theta energy: -113.620 Dist. restrs. and SS energy: 13.226 (S_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: 469 Temperature: 1.350000 Total energy: -1777.463642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.463642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.401654 (E_RNA) where: Base-Base interactions energy: -1213.142 where: short stacking energy: -480.806 Base-Backbone interact. energy: -2.290 local terms energy: -574.969145 where: bonds (distance) C4'-P energy: -124.221 bonds (distance) P-C4' energy: -121.206 flat angles C4'-P-C4' energy: -141.193 flat angles P-C4'-P energy: -68.655 tors. eta vs tors. theta energy: -119.694 Dist. restrs. and SS energy: 12.938 (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: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2823.018569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.018569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.830625 (E_RNA) where: Base-Base interactions energy: -1950.216 where: short stacking energy: -801.443 Base-Backbone interact. energy: -2.239 local terms energy: -871.375617 where: bonds (distance) C4'-P energy: -153.198 bonds (distance) P-C4' energy: -173.133 flat angles C4'-P-C4' energy: -181.688 flat angles P-C4'-P energy: -126.707 tors. eta vs tors. theta energy: -236.649 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2721.380357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.380357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.789048 (E_RNA) where: Base-Base interactions energy: -1883.455 where: short stacking energy: -786.472 Base-Backbone interact. energy: -0.843 local terms energy: -838.491853 where: bonds (distance) C4'-P energy: -156.068 bonds (distance) P-C4' energy: -160.045 flat angles C4'-P-C4' energy: -172.396 flat angles P-C4'-P energy: -111.001 tors. eta vs tors. theta energy: -238.981 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: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2627.216528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.216528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.643859 (E_RNA) where: Base-Base interactions energy: -1861.418 where: short stacking energy: -763.334 Base-Backbone interact. energy: -1.065 local terms energy: -767.160181 where: bonds (distance) C4'-P energy: -150.101 bonds (distance) P-C4' energy: -136.710 flat angles C4'-P-C4' energy: -171.362 flat angles P-C4'-P energy: -89.672 tors. eta vs tors. theta energy: -219.314 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2584.352204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.352204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.948409 (E_RNA) where: Base-Base interactions energy: -1783.137 where: short stacking energy: -778.381 Base-Backbone interact. energy: 3.186 local terms energy: -806.996536 where: bonds (distance) C4'-P energy: -135.005 bonds (distance) P-C4' energy: -138.393 flat angles C4'-P-C4' energy: -168.696 flat angles P-C4'-P energy: -119.001 tors. eta vs tors. theta energy: -245.902 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: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2334.571975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.571975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.097436 (E_RNA) where: Base-Base interactions energy: -1602.888 where: short stacking energy: -658.843 Base-Backbone interact. energy: -2.208 local terms energy: -733.001960 where: bonds (distance) C4'-P energy: -133.725 bonds (distance) P-C4' energy: -148.131 flat angles C4'-P-C4' energy: -160.408 flat angles P-C4'-P energy: -106.017 tors. eta vs tors. theta energy: -184.722 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -2223.950894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.950894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.024452 (E_RNA) where: Base-Base interactions energy: -1535.878 where: short stacking energy: -630.934 Base-Backbone interact. energy: -1.214 local terms energy: -696.932485 where: bonds (distance) C4'-P energy: -134.785 bonds (distance) P-C4' energy: -132.431 flat angles C4'-P-C4' energy: -158.051 flat angles P-C4'-P energy: -97.322 tors. eta vs tors. theta energy: -174.344 Dist. restrs. and SS energy: 10.074 (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: 470 Temperature: 1.200000 Total energy: -2051.540406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.540406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.778827 (E_RNA) where: Base-Base interactions energy: -1393.415 where: short stacking energy: -575.029 Base-Backbone interact. energy: 0.675 local terms energy: -666.038469 where: bonds (distance) C4'-P energy: -117.252 bonds (distance) P-C4' energy: -156.664 flat angles C4'-P-C4' energy: -141.959 flat angles P-C4'-P energy: -94.781 tors. eta vs tors. theta energy: -155.382 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -2016.522376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.522376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.756031 (E_RNA) where: Base-Base interactions energy: -1375.055 where: short stacking energy: -545.880 Base-Backbone interact. energy: -1.907 local terms energy: -642.794935 where: bonds (distance) C4'-P energy: -134.590 bonds (distance) P-C4' energy: -134.687 flat angles C4'-P-C4' energy: -144.592 flat angles P-C4'-P energy: -95.376 tors. eta vs tors. theta energy: -133.551 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: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1794.742238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.742238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.568581 (E_RNA) where: Base-Base interactions energy: -1225.569 where: short stacking energy: -502.553 Base-Backbone interact. energy: -5.517 local terms energy: -584.482478 where: bonds (distance) C4'-P energy: -107.714 bonds (distance) P-C4' energy: -135.941 flat angles C4'-P-C4' energy: -133.089 flat angles P-C4'-P energy: -75.538 tors. eta vs tors. theta energy: -132.200 Dist. restrs. and SS energy: 20.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1747.472134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.472134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.163887 (E_RNA) where: Base-Base interactions energy: -1192.608 where: short stacking energy: -467.270 Base-Backbone interact. energy: -1.567 local terms energy: -566.989269 where: bonds (distance) C4'-P energy: -106.251 bonds (distance) P-C4' energy: -132.484 flat angles C4'-P-C4' energy: -135.791 flat angles P-C4'-P energy: -68.421 tors. eta vs tors. theta energy: -124.042 Dist. restrs. and SS energy: 13.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2818.854991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.854991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.876835 (E_RNA) where: Base-Base interactions energy: -1970.255 where: short stacking energy: -785.107 Base-Backbone interact. energy: -3.230 local terms energy: -847.391673 where: bonds (distance) C4'-P energy: -144.327 bonds (distance) P-C4' energy: -151.077 flat angles C4'-P-C4' energy: -188.313 flat angles P-C4'-P energy: -127.865 tors. eta vs tors. theta energy: -235.810 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: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2761.086037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.086037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.619946 (E_RNA) where: Base-Base interactions energy: -1921.824 where: short stacking energy: -814.108 Base-Backbone interact. energy: -0.574 local terms energy: -840.221956 where: bonds (distance) C4'-P energy: -151.579 bonds (distance) P-C4' energy: -153.597 flat angles C4'-P-C4' energy: -176.647 flat angles P-C4'-P energy: -120.967 tors. eta vs tors. theta energy: -237.433 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: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2630.829018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.829018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.754162 (E_RNA) where: Base-Base interactions energy: -1842.511 where: short stacking energy: -767.152 Base-Backbone interact. energy: 4.439 local terms energy: -795.682091 where: bonds (distance) C4'-P energy: -150.958 bonds (distance) P-C4' energy: -137.716 flat angles C4'-P-C4' energy: -171.686 flat angles P-C4'-P energy: -107.311 tors. eta vs tors. theta energy: -228.010 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: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2578.635707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.635707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.595478 (E_RNA) where: Base-Base interactions energy: -1802.178 where: short stacking energy: -749.855 Base-Backbone interact. energy: -2.327 local terms energy: -777.090023 where: bonds (distance) C4'-P energy: -138.855 bonds (distance) P-C4' energy: -146.307 flat angles C4'-P-C4' energy: -165.246 flat angles P-C4'-P energy: -105.365 tors. eta vs tors. theta energy: -221.318 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: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2296.057518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.057518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.182432 (E_RNA) where: Base-Base interactions energy: -1588.833 where: short stacking energy: -684.899 Base-Backbone interact. energy: 3.292 local terms energy: -712.641949 where: bonds (distance) C4'-P energy: -133.119 bonds (distance) P-C4' energy: -137.325 flat angles C4'-P-C4' energy: -162.220 flat angles P-C4'-P energy: -93.263 tors. eta vs tors. theta energy: -186.715 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: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -2243.035834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.035834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.530708 (E_RNA) where: Base-Base interactions energy: -1536.497 where: short stacking energy: -628.675 Base-Backbone interact. energy: -4.259 local terms energy: -711.774984 where: bonds (distance) C4'-P energy: -133.378 bonds (distance) P-C4' energy: -144.447 flat angles C4'-P-C4' energy: -164.713 flat angles P-C4'-P energy: -103.366 tors. eta vs tors. theta energy: -165.871 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -2093.115285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.115285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.658996 (E_RNA) where: Base-Base interactions energy: -1435.660 where: short stacking energy: -600.744 Base-Backbone interact. energy: -2.788 local terms energy: -662.210841 where: bonds (distance) C4'-P energy: -124.064 bonds (distance) P-C4' energy: -125.871 flat angles C4'-P-C4' energy: -143.813 flat angles P-C4'-P energy: -92.365 tors. eta vs tors. theta energy: -176.098 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -2067.775318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.775318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.846088 (E_RNA) where: Base-Base interactions energy: -1441.113 where: short stacking energy: -575.016 Base-Backbone interact. energy: 1.964 local terms energy: -634.696372 where: bonds (distance) C4'-P energy: -117.401 bonds (distance) P-C4' energy: -138.557 flat angles C4'-P-C4' energy: -144.351 flat angles P-C4'-P energy: -76.836 tors. eta vs tors. theta energy: -157.551 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1796.483436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.483436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.968879 (E_RNA) where: Base-Base interactions energy: -1241.452 where: short stacking energy: -509.906 Base-Backbone interact. energy: -0.622 local terms energy: -571.894369 where: bonds (distance) C4'-P energy: -110.467 bonds (distance) P-C4' energy: -120.911 flat angles C4'-P-C4' energy: -140.658 flat angles P-C4'-P energy: -72.941 tors. eta vs tors. theta energy: -126.918 Dist. restrs. and SS energy: 17.485 (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: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1864.663375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.663375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.457691 (E_RNA) where: Base-Base interactions energy: -1270.281 where: short stacking energy: -501.857 Base-Backbone interact. energy: 1.122 local terms energy: -603.298079 where: bonds (distance) C4'-P energy: -134.621 bonds (distance) P-C4' energy: -123.351 flat angles C4'-P-C4' energy: -136.730 flat angles P-C4'-P energy: -79.398 tors. eta vs tors. theta energy: -129.198 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2841.440882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.440882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2842.629810 (E_RNA) where: Base-Base interactions energy: -1958.904 where: short stacking energy: -796.765 Base-Backbone interact. energy: -9.884 local terms energy: -873.842358 where: bonds (distance) C4'-P energy: -160.322 bonds (distance) P-C4' energy: -171.979 flat angles C4'-P-C4' energy: -180.785 flat angles P-C4'-P energy: -127.671 tors. eta vs tors. theta energy: -233.085 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2709.786049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.786049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.434902 (E_RNA) where: Base-Base interactions energy: -1892.163 where: short stacking energy: -770.866 Base-Backbone interact. energy: -3.038 local terms energy: -816.233470 where: bonds (distance) C4'-P energy: -160.645 bonds (distance) P-C4' energy: -139.907 flat angles C4'-P-C4' energy: -173.430 flat angles P-C4'-P energy: -119.268 tors. eta vs tors. theta energy: -222.983 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2590.277832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.277832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.899752 (E_RNA) where: Base-Base interactions energy: -1790.799 where: short stacking energy: -737.351 Base-Backbone interact. energy: 3.834 local terms energy: -805.935403 where: bonds (distance) C4'-P energy: -145.712 bonds (distance) P-C4' energy: -167.559 flat angles C4'-P-C4' energy: -171.011 flat angles P-C4'-P energy: -115.545 tors. eta vs tors. theta energy: -206.109 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2523.387721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.387721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.306248 (E_RNA) where: Base-Base interactions energy: -1724.579 where: short stacking energy: -734.979 Base-Backbone interact. energy: -2.741 local terms energy: -798.986709 where: bonds (distance) C4'-P energy: -156.609 bonds (distance) P-C4' energy: -144.836 flat angles C4'-P-C4' energy: -165.299 flat angles P-C4'-P energy: -108.435 tors. eta vs tors. theta energy: -223.808 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2385.387453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.387453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.132743 (E_RNA) where: Base-Base interactions energy: -1655.050 where: short stacking energy: -654.884 Base-Backbone interact. energy: 2.858 local terms energy: -742.940433 where: bonds (distance) C4'-P energy: -149.633 bonds (distance) P-C4' energy: -145.182 flat angles C4'-P-C4' energy: -159.258 flat angles P-C4'-P energy: -100.911 tors. eta vs tors. theta energy: -187.956 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -2328.801016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.801016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.227779 (E_RNA) where: Base-Base interactions energy: -1602.519 where: short stacking energy: -670.930 Base-Backbone interact. energy: -1.783 local terms energy: -727.925939 where: bonds (distance) C4'-P energy: -129.329 bonds (distance) P-C4' energy: -125.121 flat angles C4'-P-C4' energy: -158.695 flat angles P-C4'-P energy: -118.604 tors. eta vs tors. theta energy: -196.178 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: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -2131.829742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.829742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.775229 (E_RNA) where: Base-Base interactions energy: -1493.247 where: short stacking energy: -619.154 Base-Backbone interact. energy: -1.555 local terms energy: -640.973403 where: bonds (distance) C4'-P energy: -112.652 bonds (distance) P-C4' energy: -130.930 flat angles C4'-P-C4' energy: -150.338 flat angles P-C4'-P energy: -73.483 tors. eta vs tors. theta energy: -173.570 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1996.419798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.419798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.340866 (E_RNA) where: Base-Base interactions energy: -1385.558 where: short stacking energy: -550.829 Base-Backbone interact. energy: -2.635 local terms energy: -617.147459 where: bonds (distance) C4'-P energy: -129.591 bonds (distance) P-C4' energy: -109.337 flat angles C4'-P-C4' energy: -144.173 flat angles P-C4'-P energy: -89.107 tors. eta vs tors. theta energy: -144.940 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1844.242257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.242257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.054863 (E_RNA) where: Base-Base interactions energy: -1264.574 where: short stacking energy: -514.107 Base-Backbone interact. energy: -1.684 local terms energy: -592.796607 where: bonds (distance) C4'-P energy: -112.406 bonds (distance) P-C4' energy: -118.555 flat angles C4'-P-C4' energy: -141.980 flat angles P-C4'-P energy: -80.143 tors. eta vs tors. theta energy: -139.713 Dist. restrs. and SS energy: 14.813 (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: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1660.041748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.041748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.323578 (E_RNA) where: Base-Base interactions energy: -1164.421 where: short stacking energy: -497.341 Base-Backbone interact. energy: 4.784 local terms energy: -516.686885 where: bonds (distance) C4'-P energy: -96.301 bonds (distance) P-C4' energy: -109.633 flat angles C4'-P-C4' energy: -124.632 flat angles P-C4'-P energy: -78.208 tors. eta vs tors. theta energy: -107.913 Dist. restrs. and SS energy: 16.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2815.528704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.528704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.013389 (E_RNA) where: Base-Base interactions energy: -1949.104 where: short stacking energy: -790.905 Base-Backbone interact. energy: -3.552 local terms energy: -864.357834 where: bonds (distance) C4'-P energy: -151.953 bonds (distance) P-C4' energy: -158.761 flat angles C4'-P-C4' energy: -187.781 flat angles P-C4'-P energy: -129.339 tors. eta vs tors. theta energy: -236.524 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2662.450345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.450345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.481554 (E_RNA) where: Base-Base interactions energy: -1873.793 where: short stacking energy: -778.426 Base-Backbone interact. energy: 2.639 local terms energy: -792.327454 where: bonds (distance) C4'-P energy: -113.179 bonds (distance) P-C4' energy: -142.129 flat angles C4'-P-C4' energy: -174.220 flat angles P-C4'-P energy: -119.342 tors. eta vs tors. theta energy: -243.458 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2629.795791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.795791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.037077 (E_RNA) where: Base-Base interactions energy: -1839.103 where: short stacking energy: -746.449 Base-Backbone interact. energy: 0.412 local terms energy: -794.346423 where: bonds (distance) C4'-P energy: -138.008 bonds (distance) P-C4' energy: -141.025 flat angles C4'-P-C4' energy: -169.342 flat angles P-C4'-P energy: -127.964 tors. eta vs tors. theta energy: -218.008 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2553.059151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.059151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.298100 (E_RNA) where: Base-Base interactions energy: -1745.653 where: short stacking energy: -716.379 Base-Backbone interact. energy: 1.223 local terms energy: -809.867786 where: bonds (distance) C4'-P energy: -159.708 bonds (distance) P-C4' energy: -144.574 flat angles C4'-P-C4' energy: -170.698 flat angles P-C4'-P energy: -111.249 tors. eta vs tors. theta energy: -223.639 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: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2390.868136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.868136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.130042 (E_RNA) where: Base-Base interactions energy: -1661.682 where: short stacking energy: -693.388 Base-Backbone interact. energy: -2.321 local terms energy: -737.126204 where: bonds (distance) C4'-P energy: -134.160 bonds (distance) P-C4' energy: -142.056 flat angles C4'-P-C4' energy: -159.467 flat angles P-C4'-P energy: -111.165 tors. eta vs tors. theta energy: -190.277 Dist. restrs. and SS energy: 10.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2329.858798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.858798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.328101 (E_RNA) where: Base-Base interactions energy: -1599.971 where: short stacking energy: -637.195 Base-Backbone interact. energy: -3.090 local terms energy: -729.267212 where: bonds (distance) C4'-P energy: -137.866 bonds (distance) P-C4' energy: -135.957 flat angles C4'-P-C4' energy: -170.389 flat angles P-C4'-P energy: -94.123 tors. eta vs tors. theta energy: -190.933 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -2199.258312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.258312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.795388 (E_RNA) where: Base-Base interactions energy: -1529.259 where: short stacking energy: -634.643 Base-Backbone interact. energy: -1.129 local terms energy: -672.407157 where: bonds (distance) C4'-P energy: -134.871 bonds (distance) P-C4' energy: -127.369 flat angles C4'-P-C4' energy: -143.906 flat angles P-C4'-P energy: -98.766 tors. eta vs tors. theta energy: -167.495 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -2019.077077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.077077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.667734 (E_RNA) where: Base-Base interactions energy: -1376.782 where: short stacking energy: -572.828 Base-Backbone interact. energy: 1.570 local terms energy: -649.455675 where: bonds (distance) C4'-P energy: -111.158 bonds (distance) P-C4' energy: -150.978 flat angles C4'-P-C4' energy: -149.681 flat angles P-C4'-P energy: -71.591 tors. eta vs tors. theta energy: -166.048 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1862.099875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.099875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.627487 (E_RNA) where: Base-Base interactions energy: -1273.677 where: short stacking energy: -526.533 Base-Backbone interact. energy: 3.775 local terms energy: -599.724911 where: bonds (distance) C4'-P energy: -114.018 bonds (distance) P-C4' energy: -129.717 flat angles C4'-P-C4' energy: -133.467 flat angles P-C4'-P energy: -87.328 tors. eta vs tors. theta energy: -135.194 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: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1696.854827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.854827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.292018 (E_RNA) where: Base-Base interactions energy: -1112.027 where: short stacking energy: -484.399 Base-Backbone interact. energy: -1.252 local terms energy: -609.012897 where: bonds (distance) C4'-P energy: -116.119 bonds (distance) P-C4' energy: -126.019 flat angles C4'-P-C4' energy: -140.213 flat angles P-C4'-P energy: -89.445 tors. eta vs tors. theta energy: -137.218 Dist. restrs. and SS energy: 25.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2826.321129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.321129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.407530 (E_RNA) where: Base-Base interactions energy: -1954.552 where: short stacking energy: -801.515 Base-Backbone interact. energy: -3.469 local terms energy: -870.387131 where: bonds (distance) C4'-P energy: -153.464 bonds (distance) P-C4' energy: -162.217 flat angles C4'-P-C4' energy: -187.142 flat angles P-C4'-P energy: -125.837 tors. eta vs tors. theta energy: -241.727 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: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2672.245511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.245511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.337154 (E_RNA) where: Base-Base interactions energy: -1843.263 where: short stacking energy: -776.673 Base-Backbone interact. energy: 4.261 local terms energy: -835.335088 where: bonds (distance) C4'-P energy: -158.037 bonds (distance) P-C4' energy: -156.933 flat angles C4'-P-C4' energy: -182.276 flat angles P-C4'-P energy: -102.522 tors. eta vs tors. theta energy: -235.567 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2636.368403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.368403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.625194 (E_RNA) where: Base-Base interactions energy: -1846.624 where: short stacking energy: -749.638 Base-Backbone interact. energy: -0.626 local terms energy: -793.374489 where: bonds (distance) C4'-P energy: -147.367 bonds (distance) P-C4' energy: -148.147 flat angles C4'-P-C4' energy: -177.332 flat angles P-C4'-P energy: -117.254 tors. eta vs tors. theta energy: -203.274 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2547.770774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.770774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.898384 (E_RNA) where: Base-Base interactions energy: -1743.185 where: short stacking energy: -744.169 Base-Backbone interact. energy: -0.233 local terms energy: -809.480205 where: bonds (distance) C4'-P energy: -146.387 bonds (distance) P-C4' energy: -149.438 flat angles C4'-P-C4' energy: -161.664 flat angles P-C4'-P energy: -116.211 tors. eta vs tors. theta energy: -235.780 Dist. restrs. and SS energy: 5.128 (S_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: 474 Temperature: 1.100000 Total energy: -2346.697284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.697284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.909673 (E_RNA) where: Base-Base interactions energy: -1645.409 where: short stacking energy: -657.349 Base-Backbone interact. energy: 8.008 local terms energy: -717.508513 where: bonds (distance) C4'-P energy: -133.156 bonds (distance) P-C4' energy: -154.953 flat angles C4'-P-C4' energy: -157.269 flat angles P-C4'-P energy: -88.156 tors. eta vs tors. theta energy: -183.975 Dist. restrs. and SS energy: 8.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2302.882439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.882439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.449666 (E_RNA) where: Base-Base interactions energy: -1552.302 where: short stacking energy: -650.239 Base-Backbone interact. energy: -4.763 local terms energy: -751.384674 where: bonds (distance) C4'-P energy: -133.335 bonds (distance) P-C4' energy: -164.250 flat angles C4'-P-C4' energy: -162.332 flat angles P-C4'-P energy: -92.544 tors. eta vs tors. theta energy: -198.923 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -2196.046976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.046976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.959609 (E_RNA) where: Base-Base interactions energy: -1496.293 where: short stacking energy: -628.566 Base-Backbone interact. energy: 2.055 local terms energy: -705.721221 where: bonds (distance) C4'-P energy: -124.506 bonds (distance) P-C4' energy: -144.402 flat angles C4'-P-C4' energy: -157.898 flat angles P-C4'-P energy: -99.265 tors. eta vs tors. theta energy: -179.650 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1985.743319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.743319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.770458 (E_RNA) where: Base-Base interactions energy: -1386.492 where: short stacking energy: -586.064 Base-Backbone interact. energy: 4.648 local terms energy: -608.925941 where: bonds (distance) C4'-P energy: -124.358 bonds (distance) P-C4' energy: -119.533 flat angles C4'-P-C4' energy: -131.839 flat angles P-C4'-P energy: -83.274 tors. eta vs tors. theta energy: -149.922 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1848.396379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.396379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.375686 (E_RNA) where: Base-Base interactions energy: -1265.676 where: short stacking energy: -477.685 Base-Backbone interact. energy: -2.957 local terms energy: -585.742420 where: bonds (distance) C4'-P energy: -130.819 bonds (distance) P-C4' energy: -120.990 flat angles C4'-P-C4' energy: -138.006 flat angles P-C4'-P energy: -86.535 tors. eta vs tors. theta energy: -109.392 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1710.770087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.770087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.070807 (E_RNA) where: Base-Base interactions energy: -1128.619 where: short stacking energy: -461.430 Base-Backbone interact. energy: -2.225 local terms energy: -596.226844 where: bonds (distance) C4'-P energy: -142.356 bonds (distance) P-C4' energy: -131.895 flat angles C4'-P-C4' energy: -127.241 flat angles P-C4'-P energy: -76.235 tors. eta vs tors. theta energy: -118.499 Dist. restrs. and SS energy: 16.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2816.303677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.303677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.226595 (E_RNA) where: Base-Base interactions energy: -1958.329 where: short stacking energy: -791.553 Base-Backbone interact. energy: -2.228 local terms energy: -857.669235 where: bonds (distance) C4'-P energy: -144.151 bonds (distance) P-C4' energy: -165.927 flat angles C4'-P-C4' energy: -174.718 flat angles P-C4'-P energy: -132.035 tors. eta vs tors. theta energy: -240.837 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2685.349777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.349777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.632953 (E_RNA) where: Base-Base interactions energy: -1883.717 where: short stacking energy: -782.751 Base-Backbone interact. energy: 0.775 local terms energy: -807.690581 where: bonds (distance) C4'-P energy: -151.605 bonds (distance) P-C4' energy: -134.688 flat angles C4'-P-C4' energy: -174.933 flat angles P-C4'-P energy: -108.588 tors. eta vs tors. theta energy: -237.876 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2645.853601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.853601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.103637 (E_RNA) where: Base-Base interactions energy: -1866.956 where: short stacking energy: -788.044 Base-Backbone interact. energy: -2.617 local terms energy: -780.531043 where: bonds (distance) C4'-P energy: -143.118 bonds (distance) P-C4' energy: -136.572 flat angles C4'-P-C4' energy: -170.837 flat angles P-C4'-P energy: -106.467 tors. eta vs tors. theta energy: -223.538 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: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2526.075159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.075159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.404557 (E_RNA) where: Base-Base interactions energy: -1744.169 where: short stacking energy: -728.495 Base-Backbone interact. energy: -3.372 local terms energy: -780.863527 where: bonds (distance) C4'-P energy: -139.074 bonds (distance) P-C4' energy: -137.354 flat angles C4'-P-C4' energy: -175.964 flat angles P-C4'-P energy: -97.785 tors. eta vs tors. theta energy: -230.687 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2342.105203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.105203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.524918 (E_RNA) where: Base-Base interactions energy: -1627.483 where: short stacking energy: -656.874 Base-Backbone interact. energy: -3.569 local terms energy: -720.472579 where: bonds (distance) C4'-P energy: -112.822 bonds (distance) P-C4' energy: -158.025 flat angles C4'-P-C4' energy: -154.127 flat angles P-C4'-P energy: -111.477 tors. eta vs tors. theta energy: -184.021 Dist. restrs. and SS energy: 9.420 (S_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: 475 Temperature: 1.150000 Total energy: -2270.578258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.578258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.324677 (E_RNA) where: Base-Base interactions energy: -1557.873 where: short stacking energy: -662.474 Base-Backbone interact. energy: 1.125 local terms energy: -717.576965 where: bonds (distance) C4'-P energy: -126.672 bonds (distance) P-C4' energy: -135.599 flat angles C4'-P-C4' energy: -159.069 flat angles P-C4'-P energy: -109.613 tors. eta vs tors. theta energy: -186.624 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -2142.364192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.364192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.964924 (E_RNA) where: Base-Base interactions energy: -1510.346 where: short stacking energy: -624.088 Base-Backbone interact. energy: -1.185 local terms energy: -633.433833 where: bonds (distance) C4'-P energy: -123.817 bonds (distance) P-C4' energy: -124.288 flat angles C4'-P-C4' energy: -126.604 flat angles P-C4'-P energy: -83.394 tors. eta vs tors. theta energy: -175.331 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1985.217805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.217805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.910120 (E_RNA) where: Base-Base interactions energy: -1367.458 where: short stacking energy: -563.760 Base-Backbone interact. energy: 6.400 local terms energy: -631.852228 where: bonds (distance) C4'-P energy: -117.472 bonds (distance) P-C4' energy: -142.396 flat angles C4'-P-C4' energy: -143.048 flat angles P-C4'-P energy: -81.261 tors. eta vs tors. theta energy: -147.674 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1863.774022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.774022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.953243 (E_RNA) where: Base-Base interactions energy: -1270.976 where: short stacking energy: -544.045 Base-Backbone interact. energy: 1.263 local terms energy: -606.240885 where: bonds (distance) C4'-P energy: -126.027 bonds (distance) P-C4' energy: -125.743 flat angles C4'-P-C4' energy: -134.232 flat angles P-C4'-P energy: -73.322 tors. eta vs tors. theta energy: -146.917 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: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1658.281684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.281684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.875629 (E_RNA) where: Base-Base interactions energy: -1118.583 where: short stacking energy: -429.136 Base-Backbone interact. energy: 2.086 local terms energy: -557.378528 where: bonds (distance) C4'-P energy: -124.647 bonds (distance) P-C4' energy: -126.767 flat angles C4'-P-C4' energy: -128.230 flat angles P-C4'-P energy: -67.583 tors. eta vs tors. theta energy: -110.152 Dist. restrs. and SS energy: 15.594 (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: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2845.752625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.752625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.690964 (E_RNA) where: Base-Base interactions energy: -1969.085 where: short stacking energy: -821.047 Base-Backbone interact. energy: -0.649 local terms energy: -876.956607 where: bonds (distance) C4'-P energy: -148.067 bonds (distance) P-C4' energy: -169.309 flat angles C4'-P-C4' energy: -189.932 flat angles P-C4'-P energy: -119.319 tors. eta vs tors. theta energy: -250.330 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2700.995671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.995671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.644708 (E_RNA) where: Base-Base interactions energy: -1847.170 where: short stacking energy: -770.347 Base-Backbone interact. energy: -2.294 local terms energy: -855.180531 where: bonds (distance) C4'-P energy: -163.150 bonds (distance) P-C4' energy: -151.453 flat angles C4'-P-C4' energy: -185.471 flat angles P-C4'-P energy: -112.977 tors. eta vs tors. theta energy: -242.129 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2592.551544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.551544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.988973 (E_RNA) where: Base-Base interactions energy: -1798.035 where: short stacking energy: -737.404 Base-Backbone interact. energy: -0.038 local terms energy: -797.915306 where: bonds (distance) C4'-P energy: -153.067 bonds (distance) P-C4' energy: -164.324 flat angles C4'-P-C4' energy: -169.355 flat angles P-C4'-P energy: -99.460 tors. eta vs tors. theta energy: -211.709 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2544.572226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.572226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.111607 (E_RNA) where: Base-Base interactions energy: -1781.397 where: short stacking energy: -741.265 Base-Backbone interact. energy: 0.107 local terms energy: -765.821907 where: bonds (distance) C4'-P energy: -145.590 bonds (distance) P-C4' energy: -154.175 flat angles C4'-P-C4' energy: -162.474 flat angles P-C4'-P energy: -82.718 tors. eta vs tors. theta energy: -220.865 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -2396.867032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.867032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.606899 (E_RNA) where: Base-Base interactions energy: -1681.273 where: short stacking energy: -670.926 Base-Backbone interact. energy: -3.124 local terms energy: -722.210289 where: bonds (distance) C4'-P energy: -136.914 bonds (distance) P-C4' energy: -133.203 flat angles C4'-P-C4' energy: -156.389 flat angles P-C4'-P energy: -102.612 tors. eta vs tors. theta energy: -193.093 Dist. restrs. and SS energy: 9.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -2240.978408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.978408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.362605 (E_RNA) where: Base-Base interactions energy: -1551.350 where: short stacking energy: -631.346 Base-Backbone interact. energy: 0.402 local terms energy: -693.413815 where: bonds (distance) C4'-P energy: -127.431 bonds (distance) P-C4' energy: -130.683 flat angles C4'-P-C4' energy: -149.506 flat angles P-C4'-P energy: -103.210 tors. eta vs tors. theta energy: -182.584 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -2205.420229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.420229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.818492 (E_RNA) where: Base-Base interactions energy: -1521.202 where: short stacking energy: -599.346 Base-Backbone interact. energy: 0.741 local terms energy: -689.357808 where: bonds (distance) C4'-P energy: -119.360 bonds (distance) P-C4' energy: -133.633 flat angles C4'-P-C4' energy: -154.090 flat angles P-C4'-P energy: -102.648 tors. eta vs tors. theta energy: -179.627 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1977.613332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.613332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.690926 (E_RNA) where: Base-Base interactions energy: -1386.977 where: short stacking energy: -578.021 Base-Backbone interact. energy: 2.444 local terms energy: -609.157817 where: bonds (distance) C4'-P energy: -113.849 bonds (distance) P-C4' energy: -138.624 flat angles C4'-P-C4' energy: -127.801 flat angles P-C4'-P energy: -77.457 tors. eta vs tors. theta energy: -151.427 Dist. restrs. and SS energy: 16.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1891.434858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.434858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.690864 (E_RNA) where: Base-Base interactions energy: -1307.857 where: short stacking energy: -538.521 Base-Backbone interact. energy: 3.709 local terms energy: -598.543171 where: bonds (distance) C4'-P energy: -115.184 bonds (distance) P-C4' energy: -119.194 flat angles C4'-P-C4' energy: -129.648 flat angles P-C4'-P energy: -90.963 tors. eta vs tors. theta energy: -143.554 Dist. restrs. and SS energy: 11.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1686.260202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.260202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.393395 (E_RNA) where: Base-Base interactions energy: -1149.095 where: short stacking energy: -469.946 Base-Backbone interact. energy: -3.643 local terms energy: -553.655824 where: bonds (distance) C4'-P energy: -125.458 bonds (distance) P-C4' energy: -116.220 flat angles C4'-P-C4' energy: -126.210 flat angles P-C4'-P energy: -78.622 tors. eta vs tors. theta energy: -107.145 Dist. restrs. and SS energy: 20.133 (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: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2822.928905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.928905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.832280 (E_RNA) where: Base-Base interactions energy: -1941.674 where: short stacking energy: -799.345 Base-Backbone interact. energy: -2.562 local terms energy: -880.596489 where: bonds (distance) C4'-P energy: -153.663 bonds (distance) P-C4' energy: -174.584 flat angles C4'-P-C4' energy: -188.653 flat angles P-C4'-P energy: -125.165 tors. eta vs tors. theta energy: -238.532 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2673.821968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.821968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.374391 (E_RNA) where: Base-Base interactions energy: -1882.471 where: short stacking energy: -764.893 Base-Backbone interact. energy: -5.575 local terms energy: -788.328602 where: bonds (distance) C4'-P energy: -141.993 bonds (distance) P-C4' energy: -150.741 flat angles C4'-P-C4' energy: -172.603 flat angles P-C4'-P energy: -113.919 tors. eta vs tors. theta energy: -209.073 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2652.369178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.369178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.062984 (E_RNA) where: Base-Base interactions energy: -1834.228 where: short stacking energy: -805.377 Base-Backbone interact. energy: -2.162 local terms energy: -817.672787 where: bonds (distance) C4'-P energy: -137.233 bonds (distance) P-C4' energy: -154.553 flat angles C4'-P-C4' energy: -174.840 flat angles P-C4'-P energy: -107.444 tors. eta vs tors. theta energy: -243.603 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2517.453859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.453859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.848249 (E_RNA) where: Base-Base interactions energy: -1739.687 where: short stacking energy: -737.044 Base-Backbone interact. energy: -3.818 local terms energy: -776.342695 where: bonds (distance) C4'-P energy: -137.746 bonds (distance) P-C4' energy: -148.674 flat angles C4'-P-C4' energy: -153.181 flat angles P-C4'-P energy: -112.157 tors. eta vs tors. theta energy: -224.584 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2370.105219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.105219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.973325 (E_RNA) where: Base-Base interactions energy: -1647.028 where: short stacking energy: -699.375 Base-Backbone interact. energy: -3.659 local terms energy: -728.286418 where: bonds (distance) C4'-P energy: -136.612 bonds (distance) P-C4' energy: -134.989 flat angles C4'-P-C4' energy: -158.842 flat angles P-C4'-P energy: -105.953 tors. eta vs tors. theta energy: -191.891 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -2240.332926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.332926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.155762 (E_RNA) where: Base-Base interactions energy: -1538.594 where: short stacking energy: -638.745 Base-Backbone interact. energy: 6.282 local terms energy: -710.843848 where: bonds (distance) C4'-P energy: -138.310 bonds (distance) P-C4' energy: -129.328 flat angles C4'-P-C4' energy: -154.438 flat angles P-C4'-P energy: -106.716 tors. eta vs tors. theta energy: -182.052 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: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -2189.319789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.319789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.792750 (E_RNA) where: Base-Base interactions energy: -1521.657 where: short stacking energy: -617.177 Base-Backbone interact. energy: -2.730 local terms energy: -671.405604 where: bonds (distance) C4'-P energy: -126.236 bonds (distance) P-C4' energy: -118.959 flat angles C4'-P-C4' energy: -157.786 flat angles P-C4'-P energy: -94.492 tors. eta vs tors. theta energy: -173.933 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -2002.539029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.539029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.892297 (E_RNA) where: Base-Base interactions energy: -1351.427 where: short stacking energy: -546.144 Base-Backbone interact. energy: -2.817 local terms energy: -661.648441 where: bonds (distance) C4'-P energy: -139.546 bonds (distance) P-C4' energy: -144.954 flat angles C4'-P-C4' energy: -147.072 flat angles P-C4'-P energy: -87.061 tors. eta vs tors. theta energy: -143.016 Dist. restrs. and SS energy: 13.353 (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: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1815.487290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.487290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.140164 (E_RNA) where: Base-Base interactions energy: -1233.364 where: short stacking energy: -515.710 Base-Backbone interact. energy: 3.969 local terms energy: -600.745458 where: bonds (distance) C4'-P energy: -123.566 bonds (distance) P-C4' energy: -140.562 flat angles C4'-P-C4' energy: -121.732 flat angles P-C4'-P energy: -85.535 tors. eta vs tors. theta energy: -129.350 Dist. restrs. and SS energy: 14.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1676.749553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.749553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.215730 (E_RNA) where: Base-Base interactions energy: -1127.712 where: short stacking energy: -468.582 Base-Backbone interact. energy: -2.749 local terms energy: -577.754585 where: bonds (distance) C4'-P energy: -115.309 bonds (distance) P-C4' energy: -125.728 flat angles C4'-P-C4' energy: -140.198 flat angles P-C4'-P energy: -74.037 tors. eta vs tors. theta energy: -122.483 Dist. restrs. and SS energy: 31.466 (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: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2837.979416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2837.979416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.260440 (E_RNA) where: Base-Base interactions energy: -1985.705 where: short stacking energy: -800.009 Base-Backbone interact. energy: -5.109 local terms energy: -850.445761 where: bonds (distance) C4'-P energy: -153.104 bonds (distance) P-C4' energy: -150.087 flat angles C4'-P-C4' energy: -185.990 flat angles P-C4'-P energy: -123.189 tors. eta vs tors. theta energy: -238.077 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2682.905263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.905263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.725720 (E_RNA) where: Base-Base interactions energy: -1896.968 where: short stacking energy: -764.594 Base-Backbone interact. energy: -1.734 local terms energy: -789.023603 where: bonds (distance) C4'-P energy: -153.026 bonds (distance) P-C4' energy: -150.414 flat angles C4'-P-C4' energy: -168.957 flat angles P-C4'-P energy: -111.094 tors. eta vs tors. theta energy: -205.533 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2656.876066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.876066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.632456 (E_RNA) where: Base-Base interactions energy: -1833.512 where: short stacking energy: -769.628 Base-Backbone interact. energy: -1.244 local terms energy: -823.876364 where: bonds (distance) C4'-P energy: -151.381 bonds (distance) P-C4' energy: -151.274 flat angles C4'-P-C4' energy: -174.460 flat angles P-C4'-P energy: -105.521 tors. eta vs tors. theta energy: -241.240 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: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2574.718300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.718300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.435111 (E_RNA) where: Base-Base interactions energy: -1790.619 where: short stacking energy: -738.893 Base-Backbone interact. energy: -2.127 local terms energy: -783.689703 where: bonds (distance) C4'-P energy: -138.704 bonds (distance) P-C4' energy: -136.506 flat angles C4'-P-C4' energy: -162.459 flat angles P-C4'-P energy: -116.299 tors. eta vs tors. theta energy: -229.721 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2402.332250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.332250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.090418 (E_RNA) where: Base-Base interactions energy: -1654.043 where: short stacking energy: -685.002 Base-Backbone interact. energy: -1.024 local terms energy: -755.023538 where: bonds (distance) C4'-P energy: -150.349 bonds (distance) P-C4' energy: -139.649 flat angles C4'-P-C4' energy: -160.357 flat angles P-C4'-P energy: -101.955 tors. eta vs tors. theta energy: -202.714 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -2239.325642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.325642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.513947 (E_RNA) where: Base-Base interactions energy: -1559.825 where: short stacking energy: -643.485 Base-Backbone interact. energy: -2.508 local terms energy: -680.180646 where: bonds (distance) C4'-P energy: -123.945 bonds (distance) P-C4' energy: -133.986 flat angles C4'-P-C4' energy: -165.189 flat angles P-C4'-P energy: -76.948 tors. eta vs tors. theta energy: -180.113 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: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -2214.613718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.613718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.463979 (E_RNA) where: Base-Base interactions energy: -1531.520 where: short stacking energy: -642.322 Base-Backbone interact. energy: 0.018 local terms energy: -686.962467 where: bonds (distance) C4'-P energy: -114.822 bonds (distance) P-C4' energy: -118.356 flat angles C4'-P-C4' energy: -159.677 flat angles P-C4'-P energy: -107.830 tors. eta vs tors. theta energy: -186.277 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1994.941054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.941054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.380818 (E_RNA) where: Base-Base interactions energy: -1371.341 where: short stacking energy: -542.157 Base-Backbone interact. energy: 3.177 local terms energy: -631.216472 where: bonds (distance) C4'-P energy: -128.734 bonds (distance) P-C4' energy: -123.356 flat angles C4'-P-C4' energy: -128.822 flat angles P-C4'-P energy: -95.037 tors. eta vs tors. theta energy: -155.268 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1876.077375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.077375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.793828 (E_RNA) where: Base-Base interactions energy: -1284.377 where: short stacking energy: -556.160 Base-Backbone interact. energy: 4.676 local terms energy: -607.093111 where: bonds (distance) C4'-P energy: -126.818 bonds (distance) P-C4' energy: -129.449 flat angles C4'-P-C4' energy: -134.499 flat angles P-C4'-P energy: -78.953 tors. eta vs tors. theta energy: -137.374 Dist. restrs. and SS energy: 10.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1704.125933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.125933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.091252 (E_RNA) where: Base-Base interactions energy: -1158.972 where: short stacking energy: -480.967 Base-Backbone interact. energy: -0.061 local terms energy: -556.058238 where: bonds (distance) C4'-P energy: -134.500 bonds (distance) P-C4' energy: -90.117 flat angles C4'-P-C4' energy: -135.446 flat angles P-C4'-P energy: -83.447 tors. eta vs tors. theta energy: -112.550 Dist. restrs. and SS energy: 10.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2798.483305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.483305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.591682 (E_RNA) where: Base-Base interactions energy: -1944.618 where: short stacking energy: -807.002 Base-Backbone interact. energy: -0.170 local terms energy: -855.803670 where: bonds (distance) C4'-P energy: -154.863 bonds (distance) P-C4' energy: -148.904 flat angles C4'-P-C4' energy: -180.867 flat angles P-C4'-P energy: -124.580 tors. eta vs tors. theta energy: -246.590 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2672.113839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.113839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.211243 (E_RNA) where: Base-Base interactions energy: -1864.081 where: short stacking energy: -765.835 Base-Backbone interact. energy: -5.739 local terms energy: -806.390382 where: bonds (distance) C4'-P energy: -142.542 bonds (distance) P-C4' energy: -148.116 flat angles C4'-P-C4' energy: -186.214 flat angles P-C4'-P energy: -113.768 tors. eta vs tors. theta energy: -215.751 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: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2642.346181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.346181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.710270 (E_RNA) where: Base-Base interactions energy: -1825.128 where: short stacking energy: -755.025 Base-Backbone interact. energy: 1.068 local terms energy: -820.650455 where: bonds (distance) C4'-P energy: -141.411 bonds (distance) P-C4' energy: -144.500 flat angles C4'-P-C4' energy: -185.010 flat angles P-C4'-P energy: -113.852 tors. eta vs tors. theta energy: -235.878 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2528.230672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.230672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.546237 (E_RNA) where: Base-Base interactions energy: -1763.088 where: short stacking energy: -739.790 Base-Backbone interact. energy: -0.483 local terms energy: -766.974928 where: bonds (distance) C4'-P energy: -143.692 bonds (distance) P-C4' energy: -153.766 flat angles C4'-P-C4' energy: -160.774 flat angles P-C4'-P energy: -94.802 tors. eta vs tors. theta energy: -213.941 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2371.055566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.055566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.231258 (E_RNA) where: Base-Base interactions energy: -1647.387 where: short stacking energy: -653.097 Base-Backbone interact. energy: 0.471 local terms energy: -732.315770 where: bonds (distance) C4'-P energy: -121.231 bonds (distance) P-C4' energy: -142.010 flat angles C4'-P-C4' energy: -172.618 flat angles P-C4'-P energy: -94.648 tors. eta vs tors. theta energy: -201.808 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -2235.789921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.789921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.713015 (E_RNA) where: Base-Base interactions energy: -1540.067 where: short stacking energy: -650.852 Base-Backbone interact. energy: 1.430 local terms energy: -700.076096 where: bonds (distance) C4'-P energy: -130.330 bonds (distance) P-C4' energy: -141.762 flat angles C4'-P-C4' energy: -153.188 flat angles P-C4'-P energy: -101.617 tors. eta vs tors. theta energy: -173.179 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -2183.070383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.070383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.641649 (E_RNA) where: Base-Base interactions energy: -1519.180 where: short stacking energy: -612.148 Base-Backbone interact. energy: 0.026 local terms energy: -668.488490 where: bonds (distance) C4'-P energy: -129.016 bonds (distance) P-C4' energy: -125.603 flat angles C4'-P-C4' energy: -148.572 flat angles P-C4'-P energy: -92.957 tors. eta vs tors. theta energy: -172.341 Dist. restrs. and SS energy: 4.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1979.348430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.348430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.561220 (E_RNA) where: Base-Base interactions energy: -1363.395 where: short stacking energy: -567.098 Base-Backbone interact. energy: -3.781 local terms energy: -620.385657 where: bonds (distance) C4'-P energy: -128.604 bonds (distance) P-C4' energy: -105.301 flat angles C4'-P-C4' energy: -143.465 flat angles P-C4'-P energy: -85.395 tors. eta vs tors. theta energy: -157.621 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1927.858969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.858969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.466807 (E_RNA) where: Base-Base interactions energy: -1323.558 where: short stacking energy: -528.118 Base-Backbone interact. energy: 5.097 local terms energy: -619.005981 where: bonds (distance) C4'-P energy: -148.230 bonds (distance) P-C4' energy: -105.987 flat angles C4'-P-C4' energy: -148.946 flat angles P-C4'-P energy: -63.681 tors. eta vs tors. theta energy: -152.162 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1663.840797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.840797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.886134 (E_RNA) where: Base-Base interactions energy: -1136.785 where: short stacking energy: -457.101 Base-Backbone interact. energy: -1.447 local terms energy: -547.654116 where: bonds (distance) C4'-P energy: -114.310 bonds (distance) P-C4' energy: -139.331 flat angles C4'-P-C4' energy: -136.898 flat angles P-C4'-P energy: -53.597 tors. eta vs tors. theta energy: -103.518 Dist. restrs. and SS energy: 22.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2834.773604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.773604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.383868 (E_RNA) where: Base-Base interactions energy: -1973.613 where: short stacking energy: -813.804 Base-Backbone interact. energy: -5.253 local terms energy: -858.517846 where: bonds (distance) C4'-P energy: -158.980 bonds (distance) P-C4' energy: -157.976 flat angles C4'-P-C4' energy: -177.936 flat angles P-C4'-P energy: -122.195 tors. eta vs tors. theta energy: -241.430 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2679.577165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.577165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.783266 (E_RNA) where: Base-Base interactions energy: -1880.314 where: short stacking energy: -750.818 Base-Backbone interact. energy: 1.464 local terms energy: -805.932556 where: bonds (distance) C4'-P energy: -149.610 bonds (distance) P-C4' energy: -157.278 flat angles C4'-P-C4' energy: -170.516 flat angles P-C4'-P energy: -108.401 tors. eta vs tors. theta energy: -220.128 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2652.853079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.853079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.734094 (E_RNA) where: Base-Base interactions energy: -1832.575 where: short stacking energy: -755.325 Base-Backbone interact. energy: -6.026 local terms energy: -817.133589 where: bonds (distance) C4'-P energy: -140.185 bonds (distance) P-C4' energy: -157.584 flat angles C4'-P-C4' energy: -176.386 flat angles P-C4'-P energy: -117.919 tors. eta vs tors. theta energy: -225.060 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: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2524.081089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.081089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.303354 (E_RNA) where: Base-Base interactions energy: -1757.175 where: short stacking energy: -731.516 Base-Backbone interact. energy: -0.592 local terms energy: -767.535871 where: bonds (distance) C4'-P energy: -138.717 bonds (distance) P-C4' energy: -138.765 flat angles C4'-P-C4' energy: -175.267 flat angles P-C4'-P energy: -107.220 tors. eta vs tors. theta energy: -207.566 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: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2366.316359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.316359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.338434 (E_RNA) where: Base-Base interactions energy: -1651.934 where: short stacking energy: -647.598 Base-Backbone interact. energy: -0.994 local terms energy: -723.410051 where: bonds (distance) C4'-P energy: -131.636 bonds (distance) P-C4' energy: -132.891 flat angles C4'-P-C4' energy: -158.624 flat angles P-C4'-P energy: -110.426 tors. eta vs tors. theta energy: -189.833 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -2271.913822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.913822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.880739 (E_RNA) where: Base-Base interactions energy: -1530.813 where: short stacking energy: -618.250 Base-Backbone interact. energy: -3.127 local terms energy: -741.941118 where: bonds (distance) C4'-P energy: -151.362 bonds (distance) P-C4' energy: -136.101 flat angles C4'-P-C4' energy: -165.528 flat angles P-C4'-P energy: -94.213 tors. eta vs tors. theta energy: -194.736 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -2121.218893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.218893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.806773 (E_RNA) where: Base-Base interactions energy: -1475.457 where: short stacking energy: -607.285 Base-Backbone interact. energy: -0.646 local terms energy: -647.703622 where: bonds (distance) C4'-P energy: -109.434 bonds (distance) P-C4' energy: -124.425 flat angles C4'-P-C4' energy: -163.064 flat angles P-C4'-P energy: -85.977 tors. eta vs tors. theta energy: -164.804 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: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -2021.903701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.903701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.678915 (E_RNA) where: Base-Base interactions energy: -1401.730 where: short stacking energy: -587.950 Base-Backbone interact. energy: -2.633 local terms energy: -626.315645 where: bonds (distance) C4'-P energy: -124.180 bonds (distance) P-C4' energy: -120.968 flat angles C4'-P-C4' energy: -142.281 flat angles P-C4'-P energy: -89.102 tors. eta vs tors. theta energy: -149.785 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1898.181976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.181976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.524120 (E_RNA) where: Base-Base interactions energy: -1291.502 where: short stacking energy: -531.266 Base-Backbone interact. energy: 4.769 local terms energy: -627.791231 where: bonds (distance) C4'-P energy: -115.203 bonds (distance) P-C4' energy: -129.716 flat angles C4'-P-C4' energy: -149.903 flat angles P-C4'-P energy: -90.520 tors. eta vs tors. theta energy: -142.449 Dist. restrs. and SS energy: 16.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1677.808397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.808397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.762653 (E_RNA) where: Base-Base interactions energy: -1157.144 where: short stacking energy: -467.690 Base-Backbone interact. energy: 0.025 local terms energy: -531.643626 where: bonds (distance) C4'-P energy: -86.848 bonds (distance) P-C4' energy: -127.508 flat angles C4'-P-C4' energy: -122.924 flat angles P-C4'-P energy: -87.773 tors. eta vs tors. theta energy: -106.591 Dist. restrs. and SS energy: 10.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2809.298257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.298257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.925509 (E_RNA) where: Base-Base interactions energy: -1950.144 where: short stacking energy: -815.443 Base-Backbone interact. energy: -1.382 local terms energy: -859.399966 where: bonds (distance) C4'-P energy: -152.581 bonds (distance) P-C4' energy: -156.929 flat angles C4'-P-C4' energy: -185.547 flat angles P-C4'-P energy: -123.145 tors. eta vs tors. theta energy: -241.197 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2696.515938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.515938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.204598 (E_RNA) where: Base-Base interactions energy: -1874.628 where: short stacking energy: -788.977 Base-Backbone interact. energy: -0.259 local terms energy: -824.317699 where: bonds (distance) C4'-P energy: -128.068 bonds (distance) P-C4' energy: -156.036 flat angles C4'-P-C4' energy: -175.864 flat angles P-C4'-P energy: -122.365 tors. eta vs tors. theta energy: -241.985 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2603.901096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.901096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.647724 (E_RNA) where: Base-Base interactions energy: -1807.272 where: short stacking energy: -726.701 Base-Backbone interact. energy: 2.292 local terms energy: -802.667490 where: bonds (distance) C4'-P energy: -146.579 bonds (distance) P-C4' energy: -159.150 flat angles C4'-P-C4' energy: -173.502 flat angles P-C4'-P energy: -116.621 tors. eta vs tors. theta energy: -206.816 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2542.521231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.521231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.530883 (E_RNA) where: Base-Base interactions energy: -1737.925 where: short stacking energy: -740.361 Base-Backbone interact. energy: -0.619 local terms energy: -806.987050 where: bonds (distance) C4'-P energy: -139.550 bonds (distance) P-C4' energy: -157.692 flat angles C4'-P-C4' energy: -178.148 flat angles P-C4'-P energy: -117.932 tors. eta vs tors. theta energy: -213.664 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2355.268457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.268457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.621527 (E_RNA) where: Base-Base interactions energy: -1626.069 where: short stacking energy: -646.501 Base-Backbone interact. energy: -6.500 local terms energy: -732.052923 where: bonds (distance) C4'-P energy: -139.890 bonds (distance) P-C4' energy: -149.544 flat angles C4'-P-C4' energy: -154.246 flat angles P-C4'-P energy: -105.277 tors. eta vs tors. theta energy: -183.096 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -2262.808825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.808825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.947037 (E_RNA) where: Base-Base interactions energy: -1561.159 where: short stacking energy: -661.255 Base-Backbone interact. energy: -0.826 local terms energy: -703.962220 where: bonds (distance) C4'-P energy: -119.962 bonds (distance) P-C4' energy: -147.378 flat angles C4'-P-C4' energy: -143.230 flat angles P-C4'-P energy: -89.920 tors. eta vs tors. theta energy: -203.472 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: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -2115.815665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.815665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.728729 (E_RNA) where: Base-Base interactions energy: -1444.446 where: short stacking energy: -611.106 Base-Backbone interact. energy: -2.516 local terms energy: -674.766917 where: bonds (distance) C4'-P energy: -140.011 bonds (distance) P-C4' energy: -143.537 flat angles C4'-P-C4' energy: -134.045 flat angles P-C4'-P energy: -81.680 tors. eta vs tors. theta energy: -175.494 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -2037.798517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.798517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.036478 (E_RNA) where: Base-Base interactions energy: -1395.822 where: short stacking energy: -568.548 Base-Backbone interact. energy: -4.231 local terms energy: -643.983650 where: bonds (distance) C4'-P energy: -124.273 bonds (distance) P-C4' energy: -122.506 flat angles C4'-P-C4' energy: -150.225 flat angles P-C4'-P energy: -89.139 tors. eta vs tors. theta energy: -157.840 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1863.687142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.687142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.886043 (E_RNA) where: Base-Base interactions energy: -1269.895 where: short stacking energy: -516.540 Base-Backbone interact. energy: 6.011 local terms energy: -620.001169 where: bonds (distance) C4'-P energy: -136.512 bonds (distance) P-C4' energy: -128.656 flat angles C4'-P-C4' energy: -142.621 flat angles P-C4'-P energy: -75.202 tors. eta vs tors. theta energy: -137.010 Dist. restrs. and SS energy: 20.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1673.193051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.193051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.843525 (E_RNA) where: Base-Base interactions energy: -1147.584 where: short stacking energy: -460.632 Base-Backbone interact. energy: -2.320 local terms energy: -539.939543 where: bonds (distance) C4'-P energy: -123.993 bonds (distance) P-C4' energy: -111.464 flat angles C4'-P-C4' energy: -132.380 flat angles P-C4'-P energy: -64.379 tors. eta vs tors. theta energy: -107.724 Dist. restrs. and SS energy: 16.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2798.648280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.648280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.739163 (E_RNA) where: Base-Base interactions energy: -1935.596 where: short stacking energy: -792.960 Base-Backbone interact. energy: -2.123 local terms energy: -863.020334 where: bonds (distance) C4'-P energy: -159.737 bonds (distance) P-C4' energy: -154.072 flat angles C4'-P-C4' energy: -187.492 flat angles P-C4'-P energy: -130.086 tors. eta vs tors. theta energy: -231.633 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2698.108625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.108625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.146569 (E_RNA) where: Base-Base interactions energy: -1863.368 where: short stacking energy: -795.396 Base-Backbone interact. energy: -1.696 local terms energy: -835.082261 where: bonds (distance) C4'-P energy: -135.482 bonds (distance) P-C4' energy: -153.798 flat angles C4'-P-C4' energy: -194.264 flat angles P-C4'-P energy: -112.445 tors. eta vs tors. theta energy: -239.093 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2626.728697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.728697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.098635 (E_RNA) where: Base-Base interactions energy: -1855.640 where: short stacking energy: -760.933 Base-Backbone interact. energy: 0.178 local terms energy: -775.636731 where: bonds (distance) C4'-P energy: -145.909 bonds (distance) P-C4' energy: -140.871 flat angles C4'-P-C4' energy: -173.963 flat angles P-C4'-P energy: -98.683 tors. eta vs tors. theta energy: -216.211 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2500.355752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.355752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.216882 (E_RNA) where: Base-Base interactions energy: -1725.764 where: short stacking energy: -727.271 Base-Backbone interact. energy: -2.237 local terms energy: -774.216025 where: bonds (distance) C4'-P energy: -137.293 bonds (distance) P-C4' energy: -129.507 flat angles C4'-P-C4' energy: -165.948 flat angles P-C4'-P energy: -109.945 tors. eta vs tors. theta energy: -231.524 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: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2402.455852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.455852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.602862 (E_RNA) where: Base-Base interactions energy: -1656.326 where: short stacking energy: -675.281 Base-Backbone interact. energy: 1.049 local terms energy: -756.325788 where: bonds (distance) C4'-P energy: -148.135 bonds (distance) P-C4' energy: -143.874 flat angles C4'-P-C4' energy: -167.746 flat angles P-C4'-P energy: -101.956 tors. eta vs tors. theta energy: -194.615 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -2235.358465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.358465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.201435 (E_RNA) where: Base-Base interactions energy: -1539.522 where: short stacking energy: -624.391 Base-Backbone interact. energy: -2.060 local terms energy: -698.618565 where: bonds (distance) C4'-P energy: -124.919 bonds (distance) P-C4' energy: -132.142 flat angles C4'-P-C4' energy: -151.703 flat angles P-C4'-P energy: -105.928 tors. eta vs tors. theta energy: -183.927 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -2127.551997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.551997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.228000 (E_RNA) where: Base-Base interactions energy: -1517.748 where: short stacking energy: -606.259 Base-Backbone interact. energy: -0.171 local terms energy: -612.309161 where: bonds (distance) C4'-P energy: -108.448 bonds (distance) P-C4' energy: -127.157 flat angles C4'-P-C4' energy: -133.769 flat angles P-C4'-P energy: -83.370 tors. eta vs tors. theta energy: -159.565 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -2042.678537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.678537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.451668 (E_RNA) where: Base-Base interactions energy: -1397.368 where: short stacking energy: -592.343 Base-Backbone interact. energy: 0.504 local terms energy: -650.587094 where: bonds (distance) C4'-P energy: -120.073 bonds (distance) P-C4' energy: -133.631 flat angles C4'-P-C4' energy: -132.547 flat angles P-C4'-P energy: -103.586 tors. eta vs tors. theta energy: -160.751 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: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1854.899833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.899833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.774339 (E_RNA) where: Base-Base interactions energy: -1269.102 where: short stacking energy: -514.486 Base-Backbone interact. energy: -1.820 local terms energy: -601.852242 where: bonds (distance) C4'-P energy: -127.233 bonds (distance) P-C4' energy: -151.649 flat angles C4'-P-C4' energy: -122.445 flat angles P-C4'-P energy: -71.448 tors. eta vs tors. theta energy: -129.078 Dist. restrs. and SS energy: 17.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1738.998065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.998065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.995816 (E_RNA) where: Base-Base interactions energy: -1185.760 where: short stacking energy: -486.418 Base-Backbone interact. energy: 0.547 local terms energy: -573.782330 where: bonds (distance) C4'-P energy: -112.467 bonds (distance) P-C4' energy: -122.870 flat angles C4'-P-C4' energy: -140.546 flat angles P-C4'-P energy: -76.054 tors. eta vs tors. theta energy: -121.845 Dist. restrs. and SS energy: 19.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2792.501209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.501209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.526632 (E_RNA) where: Base-Base interactions energy: -1939.670 where: short stacking energy: -801.381 Base-Backbone interact. energy: -4.695 local terms energy: -850.160821 where: bonds (distance) C4'-P energy: -152.162 bonds (distance) P-C4' energy: -153.796 flat angles C4'-P-C4' energy: -185.301 flat angles P-C4'-P energy: -122.693 tors. eta vs tors. theta energy: -236.209 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2707.512999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.512999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.009556 (E_RNA) where: Base-Base interactions energy: -1891.193 where: short stacking energy: -806.994 Base-Backbone interact. energy: -3.203 local terms energy: -814.614204 where: bonds (distance) C4'-P energy: -135.728 bonds (distance) P-C4' energy: -151.241 flat angles C4'-P-C4' energy: -175.310 flat angles P-C4'-P energy: -110.819 tors. eta vs tors. theta energy: -241.517 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: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2644.607750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.607750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.399555 (E_RNA) where: Base-Base interactions energy: -1858.067 where: short stacking energy: -751.788 Base-Backbone interact. energy: 3.228 local terms energy: -791.560680 where: bonds (distance) C4'-P energy: -139.479 bonds (distance) P-C4' energy: -138.735 flat angles C4'-P-C4' energy: -165.701 flat angles P-C4'-P energy: -127.296 tors. eta vs tors. theta energy: -220.351 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: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2548.418546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.418546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.557260 (E_RNA) where: Base-Base interactions energy: -1762.697 where: short stacking energy: -731.935 Base-Backbone interact. energy: -2.053 local terms energy: -785.807237 where: bonds (distance) C4'-P energy: -130.950 bonds (distance) P-C4' energy: -151.958 flat angles C4'-P-C4' energy: -168.996 flat angles P-C4'-P energy: -105.626 tors. eta vs tors. theta energy: -228.276 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2388.971179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.971179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.801232 (E_RNA) where: Base-Base interactions energy: -1675.476 where: short stacking energy: -701.182 Base-Backbone interact. energy: -4.809 local terms energy: -720.515917 where: bonds (distance) C4'-P energy: -115.793 bonds (distance) P-C4' energy: -140.998 flat angles C4'-P-C4' energy: -155.854 flat angles P-C4'-P energy: -103.846 tors. eta vs tors. theta energy: -204.025 Dist. restrs. and SS energy: 11.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -2193.157928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.157928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.679686 (E_RNA) where: Base-Base interactions energy: -1506.565 where: short stacking energy: -626.992 Base-Backbone interact. energy: 0.125 local terms energy: -688.239281 where: bonds (distance) C4'-P energy: -140.107 bonds (distance) P-C4' energy: -138.480 flat angles C4'-P-C4' energy: -156.304 flat angles P-C4'-P energy: -86.269 tors. eta vs tors. theta energy: -167.079 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -2209.941075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.941075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.189598 (E_RNA) where: Base-Base interactions energy: -1512.341 where: short stacking energy: -640.464 Base-Backbone interact. energy: 10.737 local terms energy: -713.585005 where: bonds (distance) C4'-P energy: -145.577 bonds (distance) P-C4' energy: -141.650 flat angles C4'-P-C4' energy: -147.994 flat angles P-C4'-P energy: -83.236 tors. eta vs tors. theta energy: -195.128 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1991.398482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.398482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.980181 (E_RNA) where: Base-Base interactions energy: -1379.563 where: short stacking energy: -570.501 Base-Backbone interact. energy: -2.361 local terms energy: -625.056206 where: bonds (distance) C4'-P energy: -119.502 bonds (distance) P-C4' energy: -126.345 flat angles C4'-P-C4' energy: -143.908 flat angles P-C4'-P energy: -75.018 tors. eta vs tors. theta energy: -160.284 Dist. restrs. and SS energy: 15.582 (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: 483 Temperature: 1.300000 Total energy: -1900.955077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.955077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.039293 (E_RNA) where: Base-Base interactions energy: -1292.638 where: short stacking energy: -544.842 Base-Backbone interact. energy: -1.267 local terms energy: -622.134286 where: bonds (distance) C4'-P energy: -120.698 bonds (distance) P-C4' energy: -116.729 flat angles C4'-P-C4' energy: -146.852 flat angles P-C4'-P energy: -96.693 tors. eta vs tors. theta energy: -141.162 Dist. restrs. and SS energy: 15.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1764.894514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.894514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.055484 (E_RNA) where: Base-Base interactions energy: -1221.840 where: short stacking energy: -479.367 Base-Backbone interact. energy: 0.487 local terms energy: -553.702077 where: bonds (distance) C4'-P energy: -108.012 bonds (distance) P-C4' energy: -129.867 flat angles C4'-P-C4' energy: -113.166 flat angles P-C4'-P energy: -82.450 tors. eta vs tors. theta energy: -120.207 Dist. restrs. and SS energy: 10.161 (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: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2782.632280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.632280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.185099 (E_RNA) where: Base-Base interactions energy: -1943.866 where: short stacking energy: -801.848 Base-Backbone interact. energy: -5.273 local terms energy: -835.045994 where: bonds (distance) C4'-P energy: -156.577 bonds (distance) P-C4' energy: -151.097 flat angles C4'-P-C4' energy: -179.192 flat angles P-C4'-P energy: -119.937 tors. eta vs tors. theta energy: -228.244 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2748.283354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.283354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.740206 (E_RNA) where: Base-Base interactions energy: -1912.482 where: short stacking energy: -789.560 Base-Backbone interact. energy: -3.691 local terms energy: -834.567259 where: bonds (distance) C4'-P energy: -157.220 bonds (distance) P-C4' energy: -150.861 flat angles C4'-P-C4' energy: -181.883 flat angles P-C4'-P energy: -113.080 tors. eta vs tors. theta energy: -231.523 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: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2604.776526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.776526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.923618 (E_RNA) where: Base-Base interactions energy: -1802.224 where: short stacking energy: -721.543 Base-Backbone interact. energy: -0.483 local terms energy: -806.217364 where: bonds (distance) C4'-P energy: -155.073 bonds (distance) P-C4' energy: -134.955 flat angles C4'-P-C4' energy: -178.640 flat angles P-C4'-P energy: -125.257 tors. eta vs tors. theta energy: -212.292 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: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2576.089168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.089168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.886006 (E_RNA) where: Base-Base interactions energy: -1758.778 where: short stacking energy: -728.863 Base-Backbone interact. energy: -0.560 local terms energy: -818.548168 where: bonds (distance) C4'-P energy: -138.434 bonds (distance) P-C4' energy: -157.469 flat angles C4'-P-C4' energy: -182.244 flat angles P-C4'-P energy: -111.653 tors. eta vs tors. theta energy: -228.749 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: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2347.634872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.634872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.899024 (E_RNA) where: Base-Base interactions energy: -1654.474 where: short stacking energy: -668.794 Base-Backbone interact. energy: -2.113 local terms energy: -699.312192 where: bonds (distance) C4'-P energy: -122.937 bonds (distance) P-C4' energy: -143.565 flat angles C4'-P-C4' energy: -139.703 flat angles P-C4'-P energy: -106.030 tors. eta vs tors. theta energy: -187.076 Dist. restrs. and SS energy: 8.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -2213.518833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.518833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.697263 (E_RNA) where: Base-Base interactions energy: -1553.061 where: short stacking energy: -624.282 Base-Backbone interact. energy: 0.805 local terms energy: -664.440867 where: bonds (distance) C4'-P energy: -123.088 bonds (distance) P-C4' energy: -138.440 flat angles C4'-P-C4' energy: -147.594 flat angles P-C4'-P energy: -88.863 tors. eta vs tors. theta energy: -166.456 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: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -2185.106668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.106668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.003396 (E_RNA) where: Base-Base interactions energy: -1488.381 where: short stacking energy: -590.945 Base-Backbone interact. energy: -4.908 local terms energy: -696.714362 where: bonds (distance) C4'-P energy: -141.686 bonds (distance) P-C4' energy: -141.791 flat angles C4'-P-C4' energy: -141.358 flat angles P-C4'-P energy: -100.637 tors. eta vs tors. theta energy: -171.242 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -2016.217003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.217003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.412886 (E_RNA) where: Base-Base interactions energy: -1375.932 where: short stacking energy: -554.362 Base-Backbone interact. energy: 1.100 local terms energy: -649.581349 where: bonds (distance) C4'-P energy: -133.249 bonds (distance) P-C4' energy: -144.920 flat angles C4'-P-C4' energy: -129.276 flat angles P-C4'-P energy: -88.010 tors. eta vs tors. theta energy: -154.125 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1889.219331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.219331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.636294 (E_RNA) where: Base-Base interactions energy: -1259.469 where: short stacking energy: -520.876 Base-Backbone interact. energy: 0.840 local terms energy: -643.007142 where: bonds (distance) C4'-P energy: -129.643 bonds (distance) P-C4' energy: -146.050 flat angles C4'-P-C4' energy: -144.701 flat angles P-C4'-P energy: -86.279 tors. eta vs tors. theta energy: -136.334 Dist. restrs. and SS energy: 12.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1699.959110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.959110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.186070 (E_RNA) where: Base-Base interactions energy: -1196.097 where: short stacking energy: -466.324 Base-Backbone interact. energy: -2.329 local terms energy: -521.760073 where: bonds (distance) C4'-P energy: -126.220 bonds (distance) P-C4' energy: -99.599 flat angles C4'-P-C4' energy: -122.783 flat angles P-C4'-P energy: -62.953 tors. eta vs tors. theta energy: -110.205 Dist. restrs. and SS energy: 20.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/SAM200-456-012d9a00_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE